64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.96765262 magmom=0.0004007 free_energy=-279.96886756 stress="-0.009032711632487703 -9.193306036787227e-07 -1.1517400616410244e-05 -9.193306036787227e-07 0.028606361692579758 1.5270033080238043e-05 -1.1517400616410244e-05 1.5270033080238043e-05 0.01581137678650616" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00022867       0.01382483       0.72323045
O        4.70901000       0.37493000      -1.99708000       0.00018804       0.01382992       0.72324828
O        1.56967000       0.37493000      -7.23145000       0.00025102       0.01381041       0.72325146
O        4.70901000       0.37493000      -7.23163000       0.00016405       0.01384213       0.72322838
O        3.13933000       1.37281000      -4.61426000       0.00045921      -0.17418221       0.10862074
O        6.27867000       1.37281000      -4.61445000       0.00041989      -0.17414635       0.10867245
O        3.13933000       1.37281000      -9.84882000       0.00048793      -0.17418648       0.10863643
O        6.27867000       1.37281000      -9.84900000       0.00039001      -0.17416858       0.10862633
O        0.00000000       3.36856000      -1.99680000       0.00030834      -0.34931975       0.02360391
O        3.13934000       3.36856000      -1.99698000       0.00025928      -0.34934226       0.02354697
O        0.00000000       3.36856000      -7.23136000       0.00032511      -0.34931671       0.02364563
O        3.13934000       3.36856000      -7.23154000       0.00024113      -0.34935143       0.02363742
O        1.56967000       4.36645000      -4.61417000       0.00029145       0.46163098      -0.01505343
O        4.70900000       4.36645000      -4.61435000       0.00040695       0.46163963      -0.01511949
O        1.56967000       4.36645000      -9.84873000       0.00030878       0.46162934      -0.01503161
O        4.70900000       4.36645000      -9.84891000       0.00038686       0.46165340      -0.01504701
O        1.56967000       6.36220000      -1.99689000       0.00025827      -0.46061368      -0.02062578
O        4.70901000       6.36220000      -1.99708000       0.00021783      -0.46060494      -0.02059699
O        1.56967000       6.36220000      -7.23145000       0.00028159      -0.46062337      -0.02058503
O        4.70901000       6.36220000      -7.23163000       0.00019511      -0.46059557      -0.02061593
O        3.13933000       7.36008000      -4.61426000       0.00041507       0.34187222       0.02860531
O        6.27867000       7.36008000      -4.61445000       0.00037400       0.34190981       0.02864474
O        3.13933000       7.36008000      -9.84882000       0.00044017       0.34187728       0.02862653
O        6.27867000       7.36008000      -9.84900000       0.00034625       0.34188787       0.02861679
O        0.00000000       9.35584000      -1.99680000       0.00034779       0.15469125       0.09114117
O        3.13934000       9.35584000      -1.99698000       0.00030461       0.15466931       0.09108494
O        0.00000000       9.35584000      -7.23136000       0.00036852       0.15469617       0.09118827
O        3.13934000       9.35584000      -7.23154000       0.00028685       0.15466347       0.09118321
O        1.56967000      10.35372000      -4.61417000       0.00026312      -0.01437745       0.73561740
O        4.70900000      10.35372000      -4.61435000       0.00037492      -0.01436145       0.73556165
O        1.56967000      10.35372000      -9.84873000       0.00028126      -0.01436320       0.73563659
O        4.70900000      10.35372000      -9.84891000       0.00035925      -0.01435208       0.73563129
Zn       1.56967000       0.37493000      -0.00603000      -0.00042263       1.01078912      -1.38795036
Zn       4.70901000       0.37493000      -0.00622000      -0.00043890       1.01082455      -1.38793605
Zn       1.56967000       0.37493000      -5.24059000      -0.00038665       1.01079301      -1.38795618
Zn       4.70901000       0.37493000      -5.24077000      -0.00047460       1.01080182      -1.38794638
Zn       3.13933000       1.37281000      -2.62340000      -0.00019790      -0.19303353       0.66615217
Zn       6.27867000       1.37281000      -2.62359000      -0.00020750      -0.19300140       0.66616309
Zn       3.13933000       1.37281000      -7.85796000      -0.00016642      -0.19303695       0.66616198
Zn       6.27867000       1.37281000      -7.85814000      -0.00023830      -0.19300367       0.66613925
Zn       0.00000000       3.36856000      -0.00594000      -0.00034002      -0.33618725      -0.18603535
Zn       3.13934000       3.36856000      -0.00613000      -0.00036207      -0.33620819      -0.18598798
Zn       0.00000000       3.36856000      -5.24050000      -0.00032617      -0.33616975      -0.18603732
Zn       3.13934000       3.36856000      -5.24068000      -0.00037559      -0.33622776      -0.18605563
Zn       1.56967000       4.36645000      -2.62331000      -0.00032634       0.44575254       0.07029503
Zn       4.70900000       4.36645000      -2.62350000      -0.00025109       0.44576150       0.07034896
Zn       1.56967000       4.36645000      -7.85787000      -0.00031198       0.44574259       0.07028051
Zn       4.70900000       4.36645000      -7.85805000      -0.00026663       0.44578834       0.07026280
Zn       1.56967000       6.36220000      -0.00603000      -0.00036083      -0.41675460       0.08086544
Zn       4.70901000       6.36220000      -0.00622000      -0.00038718      -0.41672397       0.08088935
Zn       1.56967000       6.36220000      -5.24059000      -0.00033009      -0.41675419       0.08087154
Zn       4.70901000       6.36220000      -5.24077000      -0.00041849      -0.41672731       0.08086775
Zn       3.13933000       7.36008000      -2.62340000      -0.00025771       0.32068098      -0.18781608
Zn       6.27867000       7.36008000      -2.62359000      -0.00027124       0.32070514      -0.18781134
Zn       3.13933000       7.36008000      -7.85796000      -0.00022542       0.32067354      -0.18782008
Zn       6.27867000       7.36008000      -7.85814000      -0.00030484       0.32070255      -0.18783534
Zn       0.00000000       9.35584000      -0.00594000      -0.00028598       0.19499064       0.66559873
Zn       3.13934000       9.35584000      -0.00613000      -0.00030652       0.19496331       0.66565071
Zn       0.00000000       9.35584000      -5.24050000      -0.00027024       0.19501033       0.66560518
Zn       3.13934000       9.35584000      -5.24068000      -0.00032166       0.19495037       0.66558514
Zn       1.56967000      10.35372000      -2.62331000      -0.00038478      -0.99984264      -1.39633638
Zn       4.70900000      10.35372000      -2.62350000      -0.00031444      -0.99983186      -1.39629547
Zn       1.56967000      10.35372000      -7.85787000      -0.00036890      -0.99983778      -1.39635430
Zn       4.70900000      10.35372000      -7.85805000      -0.00033022      -0.99981197      -1.39637447
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.96375622 magmom=0.0003617 free_energy=-277.96541347 stress="-0.007038019575126234 -0.0017719129795955141 -0.0003127866325684935 -0.0017719129795955141 0.028615878957906214 0.00029636758759025327 -0.0003127866325684935 0.00029636758759025327 0.0076628252719539375" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00172770       0.02324950       0.71147048
O        4.70901000       0.37493000      -1.99708000      -0.00023706       0.02723216       0.71172626
O        1.56967000       0.37493000      -7.23145000       0.00183068       0.01437053       0.72845862
O        4.70901000       0.37493000      -7.23163000      -0.00240103       0.00563959       0.72917480
O        3.13933000       1.37281000      -4.61426000      -0.01185678      -0.14994054       0.10919142
O        6.27867000       1.37281000      -4.61445000       0.00880623      -0.13632726       0.11207875
O        3.13933000       1.37281000      -9.84882000      -0.00168587      -0.17691555       0.10439526
O        6.27867000       1.37281000      -9.84900000       0.00307702      -0.19087414       0.10024372
O        0.00000000       3.36856000      -1.99680000      -0.00088429      -0.27484198      -0.01668378
O        3.13934000       3.36856000      -1.99698000      -0.04619100      -0.27690925      -0.00576058
O        0.00000000       3.36856000      -7.23136000      -0.01953213      -0.40394896       0.05263731
O        3.13934000       3.36856000      -7.23154000       0.01970099      -0.34961784       0.05236217
O        1.56967000       4.36645000      -4.61417000       0.07066134       0.65860235       0.02839298
O        4.70900000       4.36645000      -4.61435000      -0.17146639       0.72453734       0.01641798
O        1.56967000       4.36645000      -9.84873000       0.06701346       0.55468589      -0.05320549
O        4.70900000       4.36645000      -9.84891000      -0.02886876       0.63204174       0.00190709
O        1.53933000       6.37255000      -1.92337000      -0.01429275      -0.64648026      -1.12458272
O        4.63189000       6.40920000      -2.00307000       1.03922804      -0.80273347      -0.32831308
O        1.53874000       6.24955000      -7.25011000       0.21988539       0.32030963       0.39329326
O        4.73941000       6.34202000      -7.15622000      -1.10151532      -0.28938260      -0.31198798
O        2.93271000       7.50279000      -4.49347000       0.99868235      -0.27053816      -0.75423751
O        6.14126000       7.42411000      -4.53552000       1.10948713      -0.22720201      -0.43223046
O        3.19549000       7.51847000      -9.90078000      -0.50853992      -0.37510323       0.84594791
O        6.27675000       7.37086000      -9.87746000       0.14249797       0.54395258       0.67464464
O        6.25663000       9.34704000      -2.11417000      -0.26515912       0.91882835       1.26884842
O        3.15549000       9.51215000      -1.90982000      -0.14433753       0.00785200      -0.43925378
O        0.21257000       9.38796000      -7.08707000      -2.48621034      -0.80468151      -1.63517581
O        3.04530000       9.32501000      -7.14638000       1.49986639       0.03971342      -0.83838065
O        1.54367000      10.44444000      -4.58402000      -0.67366320       0.56703658      -0.17137426
O        4.62335000      10.19965000      -4.69733000       0.52757609       0.56407289       1.05698462
O        1.48589000      10.24656000      -9.61859000       0.72263743       0.20672783      -2.21931152
O        4.73251000      10.64480000      -9.79541000       0.11461157      -1.00259272       0.59864389
Zn       1.56967000       0.37493000      -0.00603000       0.00011214       1.01260956      -1.37754213
Zn       4.70901000       0.37493000      -0.00622000      -0.00163026       1.01483668      -1.37753763
Zn       1.56967000       0.37493000      -5.24059000       0.00297714       1.00106772      -1.39541346
Zn       4.70901000       0.37493000      -5.24077000      -0.00444153       1.00799833      -1.39780693
Zn       3.13933000       1.37281000      -2.62340000       0.00121266      -0.21046910       0.66161711
Zn       6.27867000       1.37281000      -2.62359000      -0.00364905      -0.21482435       0.66409445
Zn       3.13933000       1.37281000      -7.85796000       0.00232951      -0.19351089       0.65347525
Zn       6.27867000       1.37281000      -7.85814000      -0.00340746      -0.17685800       0.65978397
Zn       0.00000000       3.36856000      -0.00594000      -0.02134133      -0.26511481      -0.12629715
Zn       3.13934000       3.36856000      -0.00613000       0.02099103      -0.28426794      -0.12802676
Zn       0.00000000       3.36856000      -5.24050000      -0.11541245      -0.29142435      -0.23561650
Zn       3.13934000       3.36856000      -5.24068000       0.12871536      -0.41263444      -0.19547441
Zn       1.56967000       4.36645000      -2.62331000      -0.04813468       0.39296537       0.13647560
Zn       4.70900000       4.36645000      -2.62350000       0.00513601       0.56971694       0.02988369
Zn       1.56967000       4.36645000      -7.85787000      -0.02495131      -0.22038430      -0.20876428
Zn       4.70900000       4.36645000      -7.85805000       0.01820404       0.27758975      -0.01765861
Zn       1.59308000       6.38153000      -0.04304000       0.28976752       0.00947662       1.48669751
Zn       4.70202000       6.42370000      -0.06565000      -0.10132117      -0.45581771       0.62256804
Zn       1.68609000       6.33866000      -5.26843000      -1.71350423      -0.69529392       0.28341448
Zn       4.62631000       6.46980000      -5.21984000       0.01858499      -0.50195531       0.76975575
Zn       3.10472000       7.33003000      -2.60831000      -0.10983068       0.80761711       0.49146528
Zn       0.05974000       7.45224000      -2.56512000      -0.85273136      -0.60445905      -0.52223223
Zn       3.07024000       7.35394000      -7.74509000       0.55762309       0.57900142      -1.27511528
Zn       6.25003000       7.31287000      -7.76823000       0.42654142       1.02607112      -1.13896292
Zn       0.02118000       9.41961000      -0.07054000      -0.57581776       0.17432312       0.73838322
Zn       3.18941000       9.52535000     -10.44960000      -0.17716522       0.23178337       1.24688229
Zn       0.05863000       9.35051000      -5.27467000      -1.00158051       0.09102646       2.47407950
Zn       2.94870000       9.37375000      -5.23963000       1.03899671       0.19055507       0.63484159
Zn       1.56712000      10.25726000      -2.75521000       0.33178072      -0.44126955       0.13595838
Zn       4.67630000      10.45304000      -2.70086000      -0.01238674      -1.40676597      -1.59592987
Zn       1.56330000      10.37355000      -7.84144000       0.87614166      -0.06416757       0.04324964
Zn       4.75239000      10.37352000      -7.84602000      -0.01880116      -1.37818429      -0.70656952
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.40472033 magmom=-0.0011297 free_energy=-277.40837394 stress="-0.0023216174494811352 -0.00016869853578629877 -0.0008474344540878723 -0.00016869853578629877 0.029607316443248405 0.00012226162675010868 -0.0008474344540878723 0.00012226162675010868 0.008949893203934087" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00400633       0.01143354       0.71604467
O        4.70901000       0.37493000      -1.99708000      -0.00413296       0.00544478       0.71728263
O        1.56967000       0.37493000      -7.23145000      -0.00604712       0.00089623       0.72943249
O        4.70901000       0.37493000      -7.23163000       0.00500304      -0.00704786       0.72933884
O        3.13933000       1.37281000      -4.61426000      -0.01867741      -0.16880164       0.11706968
O        6.27867000       1.37281000      -4.61445000       0.01818749      -0.13134366       0.10815077
O        3.13933000       1.37281000      -9.84882000      -0.00618722      -0.18061432       0.09705696
O        6.27867000       1.37281000      -9.84900000       0.00939478      -0.16724638       0.10569883
O        0.00000000       3.36856000      -1.99680000       0.03643267      -0.44248776       0.00588582
O        3.13934000       3.36856000      -1.99698000      -0.04721291      -0.36386831       0.01100703
O        0.00000000       3.36856000      -7.23136000      -0.01287179      -0.44663445       0.02530626
O        3.13934000       3.36856000      -7.23154000      -0.08166622      -0.57113209       0.03417319
O        1.56967000       4.36645000      -4.61417000       0.15091412       0.50339688       0.02625807
O        4.70900000       4.36645000      -4.61435000      -0.23014329       0.79385995       0.06439062
O        1.56967000       4.36645000      -9.84873000       0.07792286       0.82598194      -0.10503948
O        4.70900000       4.36645000      -9.84891000      -0.02134904       0.78900455      -0.10377448
O        1.50574000       6.23988000      -2.05519000       0.34349844       1.05303148       0.81888269
O        4.75879000       6.29657000      -2.08634000      -0.54035318       1.05182294       0.28053698
O        1.54009000       6.19319000      -7.18471000      -0.45923754       0.93213942      -0.24162180
O        4.54094000       6.25601000      -7.12879000       0.74847819       0.53340635       0.14364723
O        2.92143000       7.60376000      -4.51128000       0.39341702      -0.78877795       0.09889693
O        6.24235000       7.44718000      -4.54651000       0.27753152      -0.34155332      -0.26080157
O        3.14861000       7.61980000      -9.77211000       0.18026584      -1.05958802      -0.49351777
O        0.02198000       7.50610000      -9.76256000      -0.26108245      -0.71822554      -0.64311376
O        6.17620000       9.53600000      -1.97669000       0.30165430      -0.44014652      -0.89882990
O        3.13905000       9.70873000      -1.89025000      -0.00402424      -0.62198366       0.05446815
O        6.20752000       9.27123000      -7.24004000       1.83583672      -0.09559385       1.28034964
O        3.25021000       9.32593000      -7.20505000      -1.48101248       0.38857152       0.83932426
O        1.35877000      10.71098000      -4.63204000       0.46423594      -0.40074889      -0.75159879
O        4.62137000      10.13738000      -4.58477000      -0.49514026      -0.19690449      -2.98510667
O        1.55536000      10.19260000      -9.73522000      -0.37822895       1.13479371       0.97388886
O        4.79138000      10.78605000      -9.60564000      -0.07021870      -0.46903229      -1.94354208
Zn       1.56967000       0.37493000      -0.00603000       0.00116161       1.01199506      -1.37754971
Zn       4.70901000       0.37493000      -0.00622000      -0.00153538       1.01679514      -1.37862068
Zn       1.56967000       0.37493000      -5.24059000       0.00790987       1.00173934      -1.39436639
Zn       4.70901000       0.37493000      -5.24077000      -0.00801313       1.01424069      -1.39563471
Zn       3.13933000       1.37281000      -2.62340000       0.00479494      -0.18798508       0.66252224
Zn       6.27867000       1.37281000      -2.62359000      -0.00505181      -0.15877960       0.68187344
Zn       3.13933000       1.37281000      -7.85796000      -0.00036082      -0.12445219       0.68024111
Zn       6.27867000       1.37281000      -7.85814000      -0.00284196      -0.15214237       0.66995905
Zn       0.00000000       3.36856000      -0.00594000      -0.07906047      -0.26123448      -0.19773995
Zn       3.13934000       3.36856000      -0.00613000       0.07948590      -0.31419000      -0.14874567
Zn       0.00000000       3.36856000      -5.24050000      -0.23007479      -0.24919213      -0.25806223
Zn       3.13934000       3.36856000      -5.24068000       0.25227698      -0.42383482      -0.26061682
Zn       1.56967000       4.36645000      -2.62331000      -0.10455276      -0.39567092      -0.02596737
Zn       4.70900000       4.36645000      -2.62350000       0.10773762      -0.00180872      -0.15802984
Zn       1.56967000       4.36645000      -7.85787000       0.03715864      -0.49875888      -0.24342956
Zn       4.70900000       4.36645000      -7.85805000      -0.07679881       0.24267144       0.04894467
Zn       1.63879000       6.40582000      -0.00491000      -0.25280531       0.25869703       0.68843813
Zn       4.68795000       6.47531000      -0.10054000       0.11148389       0.10480028       1.06579238
Zn       1.72671000       6.26531000      -5.28060000      -1.49525847      -0.23799457       1.01598862
Zn       4.52547000       6.57371000      -5.14707000       1.22479437      -0.70543192       0.04193205
Zn       3.05956000       7.34041000      -2.55977000       0.74000788       0.11591747       0.31879242
Zn       0.08211000       7.54036000      -2.52420000      -0.84729953      -0.39622655      -0.57464724
Zn       3.01609000       7.38306000      -7.68516000       0.55521312       0.45474282      -1.47263607
Zn       6.23312000       7.31282000      -7.72431000      -0.48611556      -0.01251006      -0.68973664
Zn       0.01035000       9.51256000      -0.10027000      -0.59476454       0.13916114       1.79917671
Zn       3.24727000       9.75647000     -10.34192000       0.86661390      -0.32958802      -0.13442347
Zn       0.07010000       9.34970000      -5.18321000      -1.38075400      -0.07604909      -0.38968098
Zn       2.77048000       9.41693000      -5.20252000       1.71712734       1.11532166      -0.54697240
Zn       1.58442000      10.09384000      -2.91023000      -0.12592180       0.29964753       1.28023745
Zn       4.63356000      10.48712000      -2.89407000       0.03321238      -0.59200256       2.48961333
Zn       1.60137000      10.37237000      -7.84023000      -0.14186950      -1.67990187      -0.65391754
Zn       4.80617000      10.30312000      -7.87736000      -0.63509332      -0.39002809       0.30712140
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-275.81010227 magmom=-0.0002202 free_energy=-275.81576255 stress="-0.006069792789227049 -0.0004255164200683361 -0.0007437293208067264 -0.0004255164200683361 0.030219836297339136 -0.0017134024828231974 -0.0007437293208067264 -0.0017134024828231974 0.01658187353073128" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00592831       0.01757679       0.70884751
O        4.70901000       0.37493000      -1.99708000      -0.00495660       0.01680208       0.70908585
O        1.56967000       0.37493000      -7.23145000      -0.00837861      -0.01458017       0.73095642
O        4.70901000       0.37493000      -7.23163000       0.00555487      -0.00631755       0.72986381
O        3.13933000       1.37281000      -4.61426000      -0.03122835      -0.17631417       0.12387502
O        6.27867000       1.37281000      -4.61445000       0.03142356      -0.15126411       0.11091441
O        3.13933000       1.37281000      -9.84882000      -0.00855479      -0.20536589       0.09322439
O        6.27867000       1.37281000      -9.84900000       0.01125513      -0.19898626       0.10566865
O        0.00000000       3.36856000      -1.99680000       0.06954145      -0.40892129      -0.01660858
O        3.13934000       3.36856000      -1.99698000      -0.03403921      -0.28168575      -0.01041861
O        0.00000000       3.36856000      -7.23136000       0.02277749      -0.41521472       0.05677375
O        3.13934000       3.36856000      -7.23154000      -0.20054608      -0.60192850       0.06237384
O        1.56967000       4.36645000      -4.61417000       0.11773243      -0.36207154       0.33589362
O        4.70900000       4.36645000      -4.61435000      -0.18534586       0.63951434       0.22698047
O        1.56967000       4.36645000      -9.84873000       0.05899787       0.82415307      -0.04212774
O        4.70900000       4.36645000      -9.84891000      -0.00690951       0.76614210      -0.14619120
O        1.53267000       6.28459000      -2.06698000      -0.19547202       0.71907589       1.16774732
O        4.82187000       6.36277000      -2.13480000      -0.92123048       0.81043085       0.70675287
O        1.45257000       6.31529000      -7.15230000       0.33885425      -0.54145269      -0.44317464
O        4.42799000       6.25369000      -7.07139000       1.02634362       0.46962879       0.14441667
O        2.98345000       7.58272000      -4.52071000      -1.19081918       0.51652450       0.77872242
O        0.16941000       7.39903000      -4.61352000      -1.09319929       0.30644539       0.66384600
O        3.12211000       7.50829000      -9.69417000       0.71669538       0.01378987      -0.60230998
O        6.27692000       7.53532000      -9.75149000      -0.18723701      -0.37163728      -0.97057772
O        6.13021000       9.70548000      -1.98120000       0.53355110      -0.86475679      -1.15123803
O        3.11824000       9.82481000      -1.87728000       0.18932660      -0.57482548      -0.35114659
O        6.18808000       9.09506000      -7.20096000       1.44459762       2.03837391       0.89759037
O        3.21098000       9.41071000      -7.13707000      -0.90091620      -0.10598025      -0.24151712
O        1.21090000      10.94825000      -4.90014000       0.79156740      -2.07503354       1.09309669
O        4.51158000      10.07189000      -4.91665000      -0.11182314       0.94369009       1.35970283
O        1.57338000      10.37229000      -9.77292000       0.01733957       0.46634216       0.84138140
O        4.88676000      10.84134000      -9.70644000       1.02208065       0.22258531       0.62514955
Zn       1.56967000       0.37493000      -0.00603000       0.00009753       1.01736648      -1.36075267
Zn       4.70901000       0.37493000      -0.00622000      -0.00133285       1.02364929      -1.36312872
Zn       1.56967000       0.37493000      -5.24059000       0.00665291       0.99800932      -1.38928500
Zn       4.70901000       0.37493000      -5.24077000      -0.00766274       1.01983459      -1.38870185
Zn       3.13933000       1.37281000      -2.62340000       0.00986274      -0.19658567       0.65228438
Zn       6.27867000       1.37281000      -2.62359000      -0.00961706      -0.15618974       0.67458814
Zn       3.13933000       1.37281000      -7.85796000      -0.00657326      -0.09298500       0.67502536
Zn       6.27867000       1.37281000      -7.85814000      -0.00012771      -0.13566566       0.65914194
Zn       0.00000000       3.36856000      -0.00594000      -0.10107413      -0.16432692      -0.14922821
Zn       3.13934000       3.36856000      -0.00613000       0.10177863      -0.23373063      -0.08539837
Zn       0.00000000       3.36856000      -5.24050000      -0.39970390      -0.25592905      -0.26558789
Zn       3.13934000       3.36856000      -5.24068000       0.42215723      -0.40604071      -0.29702774
Zn       1.56967000       4.36645000      -2.62331000      -0.13081020      -0.06913138       0.19815100
Zn       4.70900000       4.36645000      -2.62350000       0.14650346       0.19919101      -0.19423689
Zn       1.56967000       4.36645000      -7.85787000       0.04302259       0.29899508      -0.01694088
Zn       4.70900000       4.36645000      -7.85805000      -0.15922003       0.61442137       0.15611601
Zn       1.68348000       6.45129000     -10.37437000      -1.10731733      -0.39351944      -0.04672989
Zn       4.67640000       6.54613000      -0.08096000       0.37952887      -0.26705783       0.72090445
Zn       1.68393000       6.15605000      -5.23805000      -0.75560801       1.11604725       0.41872492
Zn       4.47361000       6.66224000      -5.04769000       2.65687466      -1.45099226      -1.02603357
Zn       3.04372000       7.36785000      -2.47582000       1.02647295       0.17412528      -0.42497645
Zn       0.05804000       7.62800000      -2.50874000      -0.31171825      -0.71971004      -0.60473311
Zn       2.98087000       7.45106000      -7.69635000       0.48638202      -0.11120415      -0.54308566
Zn       6.18424000       7.31262000      -7.71450000      -0.94364471      -1.20451845      -0.67872008
Zn       6.24120000       9.64359000      -0.03430000       0.40966667      -0.45387715       0.47571873
Zn       3.36093000      10.04469000     -10.20457000      -1.93132711      -0.84559277      -1.64580175
Zn       0.00461000       9.34410000      -5.06608000      -0.48251748      -0.25553021      -1.37767385
Zn       2.64003000       9.53516000      -5.18261000       1.36525754       0.18821491      -0.98977021
Zn       1.59815000       9.89765000      -3.03073000      -0.79316817       1.58508878       0.85925375
Zn       4.57840000      10.47929000      -3.05277000      -0.01202932      -0.98769092       0.17243830
Zn       1.64930000      10.27516000      -7.86624000      -0.98491024      -1.06587585      -0.37820399
Zn       4.84078000      10.18450000      -7.91808000      -0.23880630      -0.18352869       0.26611616
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-274.75335155 magmom=0.0017413 free_energy=-274.75419021 stress="-0.012628060225905402 0.0008639016585505278 0.0006376602596347161 0.0008639016585505278 0.02900180795098518 -0.0010863365670202645 0.0006376602596347161 -0.0010863365670202645 0.013475334579042686" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00251486       0.06778114       0.68877647
O        4.70901000       0.37493000      -1.99708000      -0.00356394       0.06183634       0.68888867
O        1.56967000       0.37493000      -7.23145000      -0.00354312       0.00945906       0.74649414
O        4.70901000       0.37493000      -7.23163000       0.00140696       0.00777706       0.74762109
O        3.13933000       1.37281000      -4.61426000      -0.04040765      -0.11505827       0.12811539
O        6.27867000       1.37281000      -4.61445000       0.03801569      -0.10265161       0.12106678
O        3.13933000       1.37281000      -9.84882000      -0.00828346      -0.22931989       0.08338918
O        6.27867000       1.37281000      -9.84900000       0.01059019      -0.21757715       0.08988177
O        0.00000000       3.36856000      -1.99680000       0.04118471      -0.13511277      -0.10204246
O        3.13934000       3.36856000      -1.99698000      -0.05406373      -0.08913708      -0.08708507
O        0.00000000       3.36856000      -7.23136000      -0.00605431      -0.37291408       0.16318260
O        3.13934000       3.36856000      -7.23154000      -0.11374831      -0.42752118       0.15372631
O        1.56967000       4.36645000      -4.61417000       0.06981545      -1.11842119       0.73765823
O        4.70900000       4.36645000      -4.61435000      -0.13623360       0.66800102       0.40551541
O        1.56967000       4.36645000      -9.84873000       0.02917238       0.61628287       0.04927112
O        4.70900000       4.36645000      -9.84891000       0.04128013       0.63369279       0.00167943
O        1.51460000       6.48585000      -1.82834000      -0.43222514      -0.59970401      -0.17366258
O        4.70971000       6.58921000      -2.03737000       0.72548965      -1.16692061       0.24169686
O        1.43221000       6.34203000      -7.20997000       0.59733900      -0.54036736       0.18457104
O        4.52869000       6.35684000      -6.98961000      -0.14660589       0.05627579      -0.36294653
O        2.87486000       7.60759000      -4.39937000       0.38271574      -0.40136896      -0.48089179
O        0.14362000       7.39189000      -4.55480000      -1.23991744       0.02047013       0.36956479
O        3.21972000       7.39388000      -9.71072000      -0.71738440       1.08737511       0.86057985
O        6.23943000       7.50170000      -9.90892000       0.83911971       1.18987235       1.02943993
O        6.17735000       9.69404000      -2.23691000      -0.57818599      -0.43306701       1.06017158
O        3.13747000       9.81527000      -1.92604000       0.08213818      -0.24554068      -0.05729081
O        0.22189000       9.21318000      -6.99247000      -1.97040121      -0.23990910      -1.63009156
O        3.04491000       9.42675000      -7.09168000       2.92351499      -1.17821082      -0.89248188
O        1.20860000      10.79276000      -4.93620000      -0.80472800       0.16895119       1.68966579
O        4.41349000      10.17234000      -5.10994000       1.11159176       0.74850210       1.79330197
O        1.57183000      10.68311000      -9.65558000       0.60994344      -0.26300028      -1.17287638
O        5.08208000      10.96660000      -9.73046000      -1.72264829       0.30400992       1.67124609
Zn       1.56967000       0.37493000      -0.00603000      -0.00168503       1.01652197      -1.34755974
Zn       4.70901000       0.37493000      -0.00622000      -0.00028017       1.02252759      -1.35040405
Zn       1.56967000       0.37493000      -5.24059000       0.00348606       0.97350894      -1.41986900
Zn       4.70901000       0.37493000      -5.24077000      -0.00479810       0.99946576      -1.42217093
Zn       3.13933000       1.37281000      -2.62340000       0.01163407      -0.27848840       0.65036015
Zn       6.27867000       1.37281000      -2.62359000      -0.01314623      -0.25553329       0.66317565
Zn       3.13933000       1.37281000      -7.85796000      -0.00230761      -0.15408013       0.64897314
Zn       6.27867000       1.37281000      -7.85814000      -0.00291014      -0.17099237       0.64177392
Zn       0.00000000       3.36856000      -0.00594000      -0.07225908      -0.08412902      -0.01360519
Zn       3.13934000       3.36856000      -0.00613000       0.07116428      -0.12751776       0.02397890
Zn       0.00000000       3.36856000      -5.24050000      -0.48859354      -0.41323197      -0.33059141
Zn       3.13934000       3.36856000      -5.24068000       0.49655926      -0.47691598      -0.33898702
Zn       1.56967000       4.36645000      -2.62331000      -0.10528877       0.63455440       0.63539770
Zn       4.70900000       4.36645000      -2.62350000       0.08268403       0.55700985      -0.08924010
Zn       1.56967000       4.36645000      -7.85787000       0.02519341       0.46857629      -0.08580068
Zn       4.70900000       4.36645000      -7.85805000      -0.16234489       0.66073326       0.12095196
Zn       1.66906000       6.48020000     -10.27157000      -1.03039266      -0.61638868      -0.47745950
Zn       4.68532000       6.60240000      -0.02519000       0.51797550      -1.39061445      -0.53280921
Zn       1.59310000       6.10882000      -5.16989000      -0.21998016       2.70160565      -0.60695284
Zn       4.54787000       6.68809000      -4.98932000       0.47620338      -0.41372415      -0.32756072
Zn       3.07922000       7.41186000      -2.40791000      -0.46969748       0.83778483      -0.48306315
Zn       0.01336000       7.67985000      -2.52394000      -0.00126252      -1.05841943       0.12253704
Zn       2.97167000       7.51785000      -7.74231000       0.40606246      -0.81647244       0.12563708
Zn       6.08304000       7.26980000      -7.73879000       0.20457985       0.49367531      -0.32569859
Zn       6.22726000       9.74486000     -10.40595000       2.24640337      -1.77363317      -1.56923921
Zn       3.39609000      10.31077000     -10.14541000      -1.89280643       0.04974227      -1.70965709
Zn       6.17593000       9.32635000      -5.01514000      -0.61202284      -0.13676213      -1.20807394
Zn       2.58430000       9.66950000      -5.21339000       2.26996956      -1.34927438      -0.96169576
Zn       1.57637000       9.77727000      -3.10809000       0.52464104       1.66215253       1.19751720
Zn       4.51940000      10.42040000      -3.18154000      -0.04410925      -0.71583424       0.17200245
Zn       1.63236000      10.11758000      -7.92152000      -1.98575387       0.71180629      -0.55959129
Zn       4.85824000      10.05492000      -7.93805000       0.24524416      -0.32213777       1.41158879
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-275.27875562 magmom=0.0007912 free_energy=-275.27909061 stress="-0.010306303341110394 -0.002891936519262434 0.0013517817336009903 -0.002891936519262434 0.028355791895974224 0.001153258190147222 0.0013517817336009903 0.001153258190147222 0.006531592081761078" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00293245       0.07068697       0.69668976
O        4.70901000       0.37493000      -1.99708000      -0.00512415       0.07188392       0.69639719
O        1.56967000       0.37493000      -7.23145000      -0.00394661       0.02412561       0.73893370
O        4.70901000       0.37493000      -7.23163000       0.00158127       0.01785805       0.74462694
O        3.13933000       1.37281000      -4.61426000      -0.03863855      -0.10740233       0.13109888
O        6.27867000       1.37281000      -4.61445000       0.03162216      -0.10931297       0.12223330
O        3.13933000       1.37281000      -9.84882000      -0.00383931      -0.17813409       0.07927969
O        6.27867000       1.37281000      -9.84900000       0.00602173      -0.21028967       0.08716029
O        0.00000000       3.36856000      -1.99680000       0.03484221      -0.13032511      -0.06930429
O        3.13934000       3.36856000      -1.99698000      -0.06853759      -0.08468447      -0.05663139
O        0.00000000       3.36856000      -7.23136000      -0.07126073      -0.38800251       0.14328281
O        3.13934000       3.36856000      -7.23154000       0.02066239      -0.43189278       0.13080325
O        1.56967000       4.36645000      -4.61417000      -0.04576581      -0.09512139       0.54719038
O        4.70900000       4.36645000      -4.61435000      -0.09470692       0.71066899       0.41816295
O        1.56967000       4.36645000      -9.84873000      -0.03202132       0.59285833       0.09892328
O        4.70900000       4.36645000      -9.84891000       0.11115741       0.79972326       0.14203554
O        1.42539000       6.55953000      -1.66157000       0.59877263      -0.45703204      -1.51637571
O        4.71113000       6.56979000      -1.90029000      -0.08208754      -1.05488095      -0.66008919
O        1.52399000       6.26318000      -7.22291000      -0.64762831       0.60126433       0.43731350
O        4.58525000       6.44345000      -6.96249000      -0.83683917      -0.95776729       0.08409984
O        2.82163000       7.56890000      -4.37044000       0.51109608      -0.17273445      -0.54907764
O        6.18670000       7.41110000      -4.43116000       1.88845854       0.50230967      -0.46112539
O        3.21190000       7.48129000      -9.61713000      -0.08387748      -0.29396704      -1.34332475
O        0.04570000       7.69671000      -9.85839000      -0.47921287       0.34123080       1.11492300
O        6.12085000       9.58706000      -2.26036000      -0.29612782       0.29648882       1.46064043
O        3.16711000       9.73883000      -1.98172000      -0.27295701      -0.37132067       0.40431883
O        0.14122000       9.31564000      -7.05182000       0.12431876      -1.42711539       0.46733678
O        3.33203000       9.28158000      -7.21959000      -2.66893701       0.89272793       1.04921592
O        1.10831000      10.62334000      -4.64258000       0.74270169       0.33949232      -1.09885753
O        4.49661000      10.43739000      -4.99770000      -0.69439739       0.29954001      -2.07622996
O        1.64317000      10.90156000      -9.71520000      -1.66140714      -0.91483373       0.58297395
O        5.00798000      11.08249000      -9.44183000      -0.11742966      -1.53620926      -0.77267043
Zn       1.56967000       0.37493000      -0.00603000      -0.00461938       1.00780527      -1.35781703
Zn       4.70901000       0.37493000      -0.00622000       0.00260325       1.01002696      -1.35805465
Zn       1.56967000       0.37493000      -5.24059000       0.00023874       0.97397361      -1.41850180
Zn       4.70901000       0.37493000      -5.24077000      -0.00138113       0.99512844      -1.42492711
Zn       3.13933000       1.37281000      -2.62340000       0.00812393      -0.28587590       0.64411708
Zn       6.27867000       1.37281000      -2.62359000      -0.01035118      -0.25825815       0.65461835
Zn       3.13933000       1.37281000      -7.85796000       0.00430683      -0.15699985       0.66540509
Zn       6.27867000       1.37281000      -7.85814000      -0.00716042      -0.18056456       0.65397388
Zn       0.00000000       3.36856000      -0.00594000      -0.02451627      -0.13624161      -0.05965932
Zn       3.13934000       3.36856000      -0.00613000       0.02145774      -0.13182329      -0.02519054
Zn       0.00000000       3.36856000      -5.24050000      -0.40133697      -0.40920479      -0.31114909
Zn       3.13934000       3.36856000      -5.24068000       0.40213059      -0.36530233      -0.34000528
Zn       1.56967000       4.36645000      -2.62331000      -0.10954637       0.61541575       0.63180830
Zn       4.70900000       4.36645000      -2.62350000       0.05035188       0.60419155       0.01443064
Zn       1.56967000       4.36645000      -7.85787000       0.08800754       0.20045054      -0.04189401
Zn       4.70900000       4.36645000      -7.85805000      -0.16992171       0.53895752       0.19322948
Zn       1.60338000       6.47450000     -10.19738000       0.22533860      -0.17282069      -0.14384863
Zn       4.71914000       6.59143000     -10.45637000       0.02086187      -0.27267469       0.58850427
Zn       1.49542000       6.20340000      -5.13598000       0.15209765       1.44456262      -0.49603997
Zn       4.63938000       6.67577000      -4.96240000      -2.62567775      -1.51114339      -0.98068924
Zn       3.09335000       7.49442000      -2.36837000      -0.72858082       0.19549788       0.10133776
Zn       6.25026000       7.66869000      -2.52628000       0.15449777      -1.13280163       1.45342253
Zn       2.98386000       7.52752000      -7.77749000      -0.03378613      -1.97148840       0.94601464
Zn       6.00585000       7.24934000      -7.78942000       1.96055201       0.57446667      -0.75269400
Zn       0.03702000       9.76367000     -10.38747000       0.13265768       0.24532998      -0.68316413
Zn       3.33323000      10.55446000     -10.18593000       1.28877199      -0.10543295      -1.17551750
Zn       6.04668000       9.29817000      -5.03829000       0.03142279      -0.21147545      -1.21474606
Zn       2.65365000       9.73400000      -5.30355000       1.48631704      -0.32779780      -1.18386166
Zn       1.57848000       9.75537000      -3.10560000       0.59655938       0.69249605       2.63577004
Zn       4.46274000      10.32625000      -3.26654000       0.22256499      -0.30697978       3.56857596
Zn       1.54018000      10.00148000      -8.00725000       1.17018787       0.63745436      -0.78435135
Zn       4.88697000       9.92161000      -7.89231000       0.22840308       1.56129519      -0.77305060
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.54142989 magmom=-0.0001275 free_energy=-276.54354966 stress="-0.001546980562456601 -0.002010455125972089 -0.0014232968390597053 -0.002010455125972089 0.029409045655948197 0.0015610798194965149 -0.0014232968390597053 0.0015610798194965149 0.01214115031855045" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00232437       0.02915267       0.73001018
O        4.70901000       0.37493000      -1.99708000      -0.00451257       0.02431804       0.72576661
O        1.56967000       0.37493000      -7.23145000      -0.00426012       0.00811946       0.71520108
O        4.70901000       0.37493000      -7.23163000       0.00209855       0.00532725       0.71701162
O        3.13933000       1.37281000      -4.61426000      -0.01906541      -0.15968961       0.12093104
O        6.27867000       1.37281000      -4.61445000       0.01100095      -0.16810417       0.11390785
O        3.13933000       1.37281000      -9.84882000      -0.00746217      -0.10802385       0.08698305
O        6.27867000       1.37281000      -9.84900000       0.00905356      -0.14460398       0.09633651
O        0.00000000       3.36856000      -1.99680000       0.09733387      -0.31401814       0.06511470
O        3.13934000       3.36856000      -1.99698000      -0.12399214      -0.25559626       0.07406971
O        0.00000000       3.36856000      -7.23136000      -0.06713971      -0.38187495       0.01678566
O        3.13934000       3.36856000      -7.23154000      -0.03806366      -0.48484733      -0.00156626
O        1.56967000       4.36645000      -4.61417000      -0.15343391       0.72156747       0.29817651
O        4.70900000       4.36645000      -4.61435000      -0.02318973       0.73607567       0.31080093
O        1.56967000       4.36645000      -9.84873000      -0.14388798       0.91248198       0.16608433
O        4.70900000       4.36645000      -9.84891000       0.18591510       0.96426301       0.25511929
O        1.46017000       6.52106000      -1.77973000       0.36334197      -0.37331516       0.16256914
O        4.72226000       6.32631000      -1.88944000      -0.44120654       0.64798321      -0.19151506
O        1.47971000       6.29233000      -7.15713000      -0.58289778       0.06434189      -0.25888347
O        4.50765000       6.35091000      -6.96187000       0.65102614      -0.13910816      -0.84707420
O        2.90637000       7.50155000      -4.44782000       0.65856570       0.42162156       0.44076943
O        6.24229000       7.49832000      -4.41348000      -0.50183427      -0.27568140      -0.17477490
O        3.15678000       7.52832000      -9.73483000       0.19560143      -0.58933271       0.04646202
O        0.06590000       7.94455000      -9.59715000      -0.08395323      -1.21911901      -1.33557065
O        6.00066000       9.53324000      -1.97227000       0.57578507       0.10845295       0.01307996
O        3.14321000       9.59251000      -1.92786000       0.16508407       0.23071181       0.87170379
O        0.09243000       9.10014000      -7.03239000       0.67813565      -0.01904582      -0.06360252
O        3.15454000       9.29486000      -7.20582000      -0.54270070       0.13060383      -1.24208939
O        1.10891000      10.54445000      -4.55449000       0.94214622      -0.79839560      -0.88950918
O        4.47619000      10.72664000      -5.10738000       0.21265006      -1.10351540       1.66990295
O        1.47594000      10.92513000      -9.71404000       1.14512852       0.07509471      -0.24300719
O        4.87262000      10.92632000      -9.33338000       0.43966245       0.24516547      -1.87965129
Zn       1.56967000       0.37493000      -0.00603000      -0.00815118       0.99421565      -1.39175907
Zn       4.70901000       0.37493000      -0.00622000       0.00604892       1.00004523      -1.38883918
Zn       1.56967000       0.37493000      -5.24059000      -0.00188988       1.00021679      -1.39265732
Zn       4.70901000       0.37493000      -5.24077000       0.00093389       1.01025288      -1.39638456
Zn       3.13933000       1.37281000      -2.62340000      -0.00274655      -0.20866685       0.64231669
Zn       6.27867000       1.37281000      -2.62359000       0.00086094      -0.18787430       0.64846777
Zn       3.13933000       1.37281000      -7.85796000       0.00184281      -0.14485934       0.69942785
Zn       6.27867000       1.37281000      -7.85814000      -0.00660241      -0.17224329       0.68269247
Zn       0.00000000       3.36856000      -0.00594000      -0.07988309      -0.28755401      -0.23196278
Zn       3.13934000       3.36856000      -0.00613000       0.07617614      -0.23198499      -0.22995320
Zn       0.00000000       3.36856000      -5.24050000      -0.18483859      -0.25964698      -0.20841760
Zn       3.13934000       3.36856000      -5.24068000       0.18212534      -0.18011984      -0.25391158
Zn       1.56967000       4.36645000      -2.62331000      -0.05942881       0.64481152       0.30720574
Zn       4.70900000       4.36645000      -2.62350000       0.02062961       0.54352982       0.07297609
Zn       1.56967000       4.36645000      -7.85787000       0.06681628       0.29537491       0.34592772
Zn       4.70900000       4.36645000      -7.85805000      -0.17612253       0.45728500       0.35498143
Zn       1.54512000       6.45877000     -10.14313000       0.20969915       0.06390545      -1.03696490
Zn       4.75383000       6.55681000     -10.39870000      -0.43295276      -0.15851055       0.03120683
Zn       1.40949000       6.37597000      -5.13255000       0.71139791      -0.37987134      -0.30558653
Zn       4.61009000       6.59006000      -4.98133000      -0.84641261      -0.98780493      -0.26521220
Zn       3.06638000       7.58139000      -2.32992000       0.21943451      -1.24409602      -0.13346873
Zn       6.21599000       7.59508000      -2.45453000      -0.13158569      -0.71725665       0.80161567
Zn       2.99868000       7.43509000      -7.76948000       0.08959306      -1.08033698       0.04278887
Zn       6.02481000       7.25443000      -7.86513000       0.35519585      -0.77471707       1.40826435
Zn       0.13323000       9.78475000     -10.41924000      -1.33701301      -0.02604553      -1.15715933
Zn       3.31080000      10.78206000     -10.28709000      -0.81385784      -0.67129248      -0.14399647
Zn       5.92257000       9.27093000      -5.12498000       0.55542597       1.33684076      -0.28358540
Zn       2.80688000       9.76822000      -5.44818000      -1.04657775       0.42806451       1.49029730
Zn       1.60842000       9.77808000      -2.96850000      -1.33714533       0.76004174       0.57832245
Zn       4.42736000      10.22187000      -3.20594000       1.02704975       0.32698303      -0.05166756
Zn       1.49898000       9.92161000      -8.12457000       0.35802221      -0.17618362       0.58223451
Zn       4.90801000       9.86635000      -7.87347000      -1.01329807       0.23648808       0.61325839
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.08840267 magmom=-0.0005124 free_energy=-276.0940292 stress="-0.0030321375976478113 0.000768551097309833 -0.00112298428690191 0.000768551097309833 0.028627606947040533 -0.0008382513654015242 -0.00112298428690191 -0.0008382513654015242 0.01465087639855792" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00006438      -0.00979918       0.73264162
O        4.70901000       0.37493000      -1.99708000       0.00078469      -0.00478319       0.73032896
O        1.56967000       0.37493000      -7.23145000       0.00041573      -0.00886602       0.71130132
O        4.70901000       0.37493000      -7.23163000      -0.00231665       0.00038781       0.70936691
O        3.13933000       1.37281000      -4.61426000       0.00401701      -0.19095807       0.10515010
O        6.27867000       1.37281000      -4.61445000      -0.00911301      -0.19655534       0.10735405
O        3.13933000       1.37281000      -9.84882000      -0.00818863      -0.12538259       0.10277601
O        6.27867000       1.37281000      -9.84900000       0.01153797      -0.16626694       0.10294519
O        0.00000000       3.36856000      -1.99680000       0.06572739      -0.45264019       0.07725710
O        3.13934000       3.36856000      -1.99698000      -0.09618427      -0.49730062       0.09335784
O        0.00000000       3.36856000      -7.23136000      -0.04350058      -0.49368786      -0.01638817
O        3.13934000       3.36856000      -7.23154000      -0.12963294      -0.48833382      -0.02784456
O        1.56967000       4.36645000      -4.61417000      -0.12378347       0.83950694       0.11559622
O        4.70900000       4.36645000      -4.61435000      -0.04120335       0.72254907       0.10521761
O        1.56967000       4.36645000      -9.84873000      -0.21724629       0.90426151       0.25829015
O        4.70900000       4.36645000      -9.84891000       0.25406746       0.85326780       0.19699224
O        1.55366000       6.40696000      -1.88301000      -0.66854626       0.02255589       0.47042512
O        4.64813000       6.23609000      -1.92361000       0.15791911       1.28843660       0.45655429
O        1.34506000       6.32596000      -7.13790000       1.03228692      -0.73085414      -0.16383366
O        4.54154000       6.22783000      -7.10490000       0.13271888       0.45913786       0.16538470
O        3.09036000       7.53034000      -4.44541000      -0.74114812       0.49755018       0.23864526
O        6.22686000       7.55277000      -4.41289000      -1.18895384      -0.31604982       0.46089334
O        3.14265000       7.44197000      -9.85544000      -0.03224307      -0.31094439       1.22174137
O        0.05645000       7.93426000      -9.62102000       0.02045802      -1.27218090      -1.25475798
O        5.99614000       9.49640000      -1.77101000       0.34123979      -0.40486058      -3.06992012
O        3.14066000       9.52163000      -1.72473000       0.07445400       1.01807071      -0.56344101
O        0.19566000       8.90773000      -7.00206000      -1.36872102       1.90557608      -0.86330375
O        2.89405000       9.30156000      -7.33972000       3.72797660      -0.96539398       0.74292746
O        1.29648000      10.33849000      -4.65797000      -0.33707132      -0.35459827       1.32558214
O        4.48753000      10.77786000      -4.93586000       0.48200641      -1.01832501       0.74360307
O        1.49434000      10.95017000      -9.74368000       0.32226425       0.29664015      -0.19040222
O        4.86429000      10.76862000      -9.55421000       0.63184173      -0.20705508       0.53702698
Zn       1.56967000       0.37493000      -0.00603000      -0.00952558       1.00233467      -1.39165224
Zn       4.70901000       0.37493000      -0.00622000       0.00918885       1.00980589      -1.38983769
Zn       1.56967000       0.37493000      -5.24059000      -0.00011487       1.02122557      -1.37589012
Zn       4.70901000       0.37493000      -5.24077000       0.00095737       1.01896363      -1.37461852
Zn       3.13933000       1.37281000      -2.62340000      -0.00693445      -0.11216114       0.66264960
Zn       6.27867000       1.37281000      -2.62359000       0.00655009      -0.12190302       0.65962832
Zn       3.13933000       1.37281000      -7.85796000      -0.00304786      -0.13288076       0.69136126
Zn       6.27867000       1.37281000      -7.85814000      -0.00242403      -0.12805527       0.68198294
Zn       0.00000000       3.36856000      -0.00594000      -0.10891078      -0.31137261      -0.28398151
Zn       3.13934000       3.36856000      -0.00613000       0.10472923      -0.20191082      -0.33594271
Zn       0.00000000       3.36856000      -5.24050000       0.04165599      -0.19016006      -0.19911189
Zn       3.13934000       3.36856000      -5.24068000      -0.04851659      -0.18295141      -0.19834820
Zn       1.56967000       4.36645000      -2.62331000       0.03485407       0.73974702       0.15383384
Zn       4.70900000       4.36645000      -2.62350000      -0.02663212       0.25584563       0.12125291
Zn       1.56967000       4.36645000      -7.85787000      -0.02938127       0.22010024       0.42282522
Zn       4.70900000       4.36645000      -7.85805000      -0.06550922      -0.03779918       0.11229983
Zn       1.50414000       6.44644000     -10.14738000       0.29826216      -0.12960653      -1.21317288
Zn       4.76413000       6.51560000     -10.34308000      -0.38143802      -0.44073111      -0.57216569
Zn       1.37228000       6.51960000      -5.14658000       1.14669504      -0.58578225       0.12693198
Zn       4.53104000       6.44977000      -5.02047000       0.64616713      -0.87357080      -0.18134572
Zn       3.05153000       7.59701000      -2.30157000       0.50164838      -1.46527897      -0.27207993
Zn       6.18083000       7.48522000      -2.34464000       0.06498477      -0.62243945      -0.21733745
Zn       3.01308000       7.28966000      -7.75568000      -0.21050073      -0.13725215      -0.64984898
Zn       6.06552000       7.22035000      -7.87162000      -0.36979422      -0.79589435       0.55856311
Zn       0.15696000       9.80671000      -0.02596000      -0.90823148       0.23854848       0.92133151
Zn       3.25717000      10.95274000     -10.39349000      -0.39735528      -1.25875741       0.07574138
Zn       5.84061000       9.30824000      -5.22060000       1.28441372       0.78303445       0.67336489
Zn       2.90533000       9.81643000      -5.51301000      -0.71669041      -0.29173116       0.82988344
Zn       1.57576000       9.83512000      -2.80039000      -1.22870720       0.54112078      -0.87044277
Zn       4.44391000      10.13737000      -3.12745000       0.46323242      -0.05892371       0.94379815
Zn       1.46652000       9.85027000      -8.22122000      -1.70443982       0.68196726      -0.82492277
Zn       4.87922000       9.84624000      -7.85347000      -0.63711282      -0.02663608      -0.64621688
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.70950244 magmom=-0.0007041 free_energy=-276.71357203 stress="-0.010131250555818871 7.043375151963771e-05 0.0036839519522216214 7.043375151963771e-05 0.02655027444399968 0.0017679393228105208 0.0036839519522216214 0.0017679393228105208 0.01407858095491191" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00227266      -0.00123455       0.71699780
O        4.70901000       0.37493000      -1.99708000       0.00176805      -0.00264272       0.72098262
O        1.56967000       0.37493000      -7.23145000       0.00141357      -0.01163307       0.72502489
O        4.70901000       0.37493000      -7.23163000      -0.00399624      -0.00375933       0.72317048
O        3.13933000       1.37281000      -4.61426000       0.02218184      -0.17596934       0.10639608
O        6.27867000       1.37281000      -4.61445000      -0.03090482      -0.16083055       0.11371206
O        3.13933000       1.37281000      -9.84882000      -0.00354571      -0.16363791       0.10087526
O        6.27867000       1.37281000      -9.84900000       0.00564927      -0.19674139       0.09653188
O        0.00000000       3.36856000      -1.99680000      -0.12516850      -0.36467675       0.00915941
O        3.13934000       3.36856000      -1.99698000       0.05812547      -0.42752329       0.02769154
O        0.00000000       3.36856000      -7.23136000      -0.07822669      -0.54051051       0.03772931
O        3.13934000       3.36856000      -7.23154000      -0.05185599      -0.47634115       0.02985569
O        1.56967000       4.36645000      -4.61417000      -0.06690052       0.73566547       0.09928797
O        4.70900000       4.36645000      -4.61435000      -0.12021188       0.30799158       0.23522632
O        1.56967000       4.36645000      -9.84873000      -0.20605812       0.53861052       0.24427835
O        4.70900000       4.36645000      -9.84891000       0.24947068       0.61886958       0.07137748
O        1.52086000       6.30072000      -1.87705000      -0.08191946       0.45813483       0.20468836
O        4.58825000       6.38163000      -1.86404000      -0.31034146      -0.84945523       0.25522211
O        1.40409000       6.22832000      -7.15018000       0.12542109       0.41459880       0.44579814
O        4.60979000       6.19621000      -7.20381000      -0.26775171       0.17218014       1.10461576
O        3.13210000       7.63337000      -4.39950000      -0.75012502      -0.81564339      -0.39131721
O        5.98527000       7.51462000      -4.35575000       0.68187518      -0.60278953      -0.99640674
O        3.12605000       7.28150000      -9.71574000      -0.06818339       0.02314063       0.20067055
O        0.04436000       7.66261000      -9.91645000      -0.45579191       0.26608412       0.92767340
O        6.09312000       9.39804000      -2.07793000      -0.39590377      -0.12748347       1.70541863
O        3.15041000       9.66078000      -1.62873000      -0.48388555       0.31836157      -0.64569544
O        0.05747000       9.08565000      -7.16373000       1.08565378      -0.35197180       0.07325105
O        3.22313000       9.16399000      -7.43054000      -2.95849274       0.11857169       1.23064730
O        1.40753000      10.06169000      -4.52237000      -0.74119177       0.49784754      -0.80749064
O        4.58051000      10.63691000      -4.66340000      -0.63407235       0.70731487      -1.83198681
O        1.55136000      11.03496000      -9.78068000      -1.23532307      -0.45649069       0.51645478
O        4.94311000      10.61401000      -9.68736000      -1.39550548       0.73943656       0.65135954
Zn       1.56967000       0.37493000      -0.00603000      -0.00874649       1.01759877      -1.37799698
Zn       4.70901000       0.37493000      -0.00622000       0.00800810       1.02071128      -1.38071939
Zn       1.56967000       0.37493000      -5.24059000       0.00299661       1.02728103      -1.39058502
Zn       4.70901000       0.37493000      -5.24077000      -0.00256504       1.00887524      -1.38722290
Zn       3.13933000       1.37281000      -2.62340000      -0.00311567      -0.13864572       0.66699682
Zn       6.27867000       1.37281000      -2.62359000       0.00107135      -0.16254135       0.66305371
Zn       3.13933000       1.37281000      -7.85796000      -0.00249463      -0.13525580       0.67842626
Zn       6.27867000       1.37281000      -7.85814000      -0.00191278      -0.11499333       0.67535368
Zn       0.00000000       3.36856000      -0.00594000      -0.03576880      -0.29921482      -0.19604066
Zn       3.13934000       3.36856000      -0.00613000       0.03035502      -0.17163592      -0.25159787
Zn       0.00000000       3.36856000      -5.24050000       0.29313830      -0.24533360      -0.26645802
Zn       3.13934000       3.36856000      -5.24068000      -0.30874941      -0.34234563      -0.23297258
Zn       1.56967000       4.36645000      -2.62331000       0.04851365       0.62084848       0.02548316
Zn       4.70900000       4.36645000      -2.62350000      -0.10281234       0.48923377       0.41723365
Zn       1.56967000       4.36645000      -7.85787000      -0.00349726      -0.33026590       0.13895081
Zn       4.70900000       4.36645000      -7.85805000      -0.00756261      -0.61580613      -0.13982452
Zn       1.48375000       6.42507000     -10.22207000       0.83039100      -0.92362948      -1.10611154
Zn       4.75100000       6.45322000     -10.32052000      -0.56168978      -0.51837458      -0.32075913
Zn       1.39526000       6.62874000      -5.14967000       0.20091293       0.04833208       0.91556439
Zn       4.48153000       6.27929000      -5.06418000       0.22576920       0.92997208       0.27012428
Zn       3.06093000       7.53311000      -2.29144000      -0.26581939      -0.49496189      -0.60673899
Zn       6.15443000       7.34988000      -2.25229000       0.82161256       0.20804720      -1.14572027
Zn       3.01723000       7.14129000      -7.77753000      -0.06109252       0.40901034      -0.37816085
Zn       6.09284000       7.14847000      -7.84160000       0.73730480       0.52546043      -0.53743898
Zn       0.12100000       9.82867000      -0.08414000      -0.33902559      -0.66508236      -1.18500380
Zn       3.20439000      11.03981000      -0.02689000       2.09829456      -1.76374584       0.00713681
Zn       5.83835000       9.38439000      -5.27307000       2.10542034      -0.81807374       1.05629847
Zn       2.96100000       9.84858000      -5.51702000      -0.03057203      -0.82766442       0.24527468
Zn       1.48077000       9.91904000      -2.68417000       1.27070596       0.08338410      -0.46571667
Zn       4.48563000      10.04957000      -2.99075000      -0.30114011      -0.49989712       1.87098386
Zn       1.38459000       9.80462000      -8.33283000       1.53580754       0.04635225       0.55362334
Zn       4.81599000       9.82961000      -7.87057000       0.06233239       1.44488733      -2.51663566
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.55086749 magmom=-0.0006395 free_energy=-276.55540458 stress="-0.012847772282260483 -0.0008390195141711557 -0.00023012381107889404 -0.0008390195141711557 0.02210808061368012 0.0018662417433772107 -0.00023012381107889404 0.0018662417433772107 0.008811265491410671" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00532496       0.01221496       0.71890950
O        4.70901000       0.37493000      -1.99708000       0.00388049       0.00891714       0.72259715
O        1.56967000       0.37493000      -7.23145000       0.00079291      -0.01843289       0.71615980
O        4.70901000       0.37493000      -7.23163000      -0.00227117      -0.01614029       0.71434657
O        3.13933000       1.37281000      -4.61426000       0.03392075      -0.21923047       0.11973007
O        6.27867000       1.37281000      -4.61445000      -0.04361657      -0.20317281       0.12775241
O        3.13933000       1.37281000      -9.84882000      -0.00007058      -0.15796790       0.08959116
O        6.27867000       1.37281000      -9.84900000       0.00036548      -0.18947091       0.08084250
O        0.00000000       3.36856000      -1.99680000      -0.18359998      -0.24229786       0.04542766
O        3.13934000       3.36856000      -1.99698000       0.06459923      -0.35533385       0.06544565
O        0.00000000       3.36856000      -7.23136000      -0.09975546      -0.59047347      -0.00753530
O        3.13934000       3.36856000      -7.23154000       0.02209987      -0.54696372      -0.00530346
O        1.56967000       4.36645000      -4.61417000      -0.01217874       0.37688497       0.33987654
O        4.70900000       4.36645000      -4.61435000      -0.10343022      -0.83106467       0.68329705
O        1.56967000       4.36645000      -9.84873000      -0.18826438       0.14845025       0.19836762
O        4.70900000       4.36645000      -9.84891000       0.18645697       0.18832407       0.16422144
O        1.47427000       6.28056000      -1.83609000       0.66178221       0.03910712      -0.62964737
O        4.49789000       6.36915000      -1.76592000       0.48072363      -0.82933900      -0.80690178
O        1.48582000       6.19247000      -7.06439000      -1.00764065       0.33317023       0.22765825
O        4.63763000       6.20235000      -7.08037000       0.12730301      -0.07493449      -0.20174390
O        3.00806000       7.57100000      -4.40903000       0.54147251      -0.58832853       0.60027619
O        5.88952000       7.35342000      -4.47180000       1.11536812       0.35323182       0.13041484
O        3.09590000       7.12368000      -9.60040000      -0.09194486       0.49673943      -1.79543004
O        6.23255000       7.44769000     -10.01791000       0.42260798       1.19744434       1.41750146
O        6.10085000       9.24572000      -2.09297000       0.04680502       0.00661150       1.74448412
O        3.04409000       9.87766000      -1.66116000      -0.22071492      -0.16489865       0.20401593
O        0.07249000       9.20522000      -7.29223000      -0.99022550      -1.10588872       1.03020561
O        3.09971000       9.07132000      -7.28155000      -0.31579869       0.90621367      -0.78184999
O        1.36118000       9.90319000      -4.50738000       0.40761067       0.87370804       0.14502709
O        4.55264000      10.59520000      -4.67252000      -0.09420934      -0.28763967       0.80288881
O        1.40609000      11.03658000      -9.76706000       0.71134370      -0.33907499      -1.08958518
O        4.78597000      10.60156000      -9.70509000       0.75866729       0.43315448      -0.51317338
Zn       1.56967000       0.37493000      -0.00603000      -0.00550553       1.01687522      -1.36935677
Zn       4.70901000       0.37493000      -0.00622000       0.00568690       1.01631732      -1.37135702
Zn       1.56967000       0.37493000      -5.24059000       0.00674085       1.03575857      -1.38488399
Zn       4.70901000       0.37493000      -5.24077000      -0.00537232       1.00946921      -1.38154988
Zn       3.13933000       1.37281000      -2.62340000      -0.00692376      -0.17019335       0.63069984
Zn       6.27867000       1.37281000      -2.62359000       0.00367466      -0.20821870       0.62527870
Zn       3.13933000       1.37281000      -7.85796000       0.00008953      -0.11524239       0.69255325
Zn       6.27867000       1.37281000      -7.85814000      -0.00188160      -0.09683270       0.69121448
Zn       0.00000000       3.36856000      -0.00594000       0.01041625      -0.36787713      -0.13822837
Zn       3.13934000       3.36856000      -0.00613000      -0.01030088      -0.27417597      -0.19383448
Zn       0.00000000       3.36856000      -5.24050000       0.44943588      -0.16176888      -0.25662268
Zn       3.13934000       3.36856000      -5.24068000      -0.47679711      -0.35548710      -0.21347773
Zn       1.56967000       4.36645000      -2.62331000       0.05734696       0.29652727      -0.30921179
Zn       4.70900000       4.36645000      -2.62350000      -0.15390997       0.24949737       0.32354315
Zn       1.56967000       4.36645000      -7.85787000      -0.03903993      -0.27340819       0.21285570
Zn       4.70900000       4.36645000      -7.85805000       0.00282412      -0.29472666       0.04811995
Zn       1.51071000       6.35784000     -10.35228000       0.54108917      -0.64599874       0.25424403
Zn       4.70239000       6.36187000     -10.31404000      -0.78088899      -0.71584397       0.38023962
Zn       1.43049000       6.73516000      -5.10588000      -0.75999347      -0.49344660       0.36501785
Zn       4.44791000       6.16358000      -5.09580000      -0.07878654       1.96920752       0.25079316
Zn       3.05484000       7.43779000      -2.32140000      -0.76353703      -0.38985345      -1.47755622
Zn       6.16343000       7.22622000      -2.22618000      -0.36228856       0.25156530      -1.56668292
Zn       3.01922000       7.02177000      -7.80447000       0.36554700       0.87019507       1.42010101
Zn       6.15333000       7.10322000      -7.83825000       0.51214558       0.58338197      -0.19785759
Zn       0.05746000       9.82263000      -0.18732000      -0.57845304      -0.20966936       0.19987770
Zn       3.24186000      11.02908000      -0.11706000      -1.37540395      -0.70618310       0.78365424
Zn       5.94889000       9.41980000      -5.26824000       0.60980137      -0.88410744       0.29791672
Zn       3.00670000       9.83198000      -5.50379000      -0.70728084      -0.78868754       0.80372098
Zn       1.45004000      10.01165000      -2.60843000       0.41433867       0.03515173      -2.00903801
Zn       4.51706000       9.94647000      -2.78773000      -0.12725023       0.65676001      -2.21805527
Zn       1.38268000       9.76586000      -8.41620000       2.19577551       0.09686040       0.66835359
Zn       4.73376000       9.87587000      -8.00971000      -1.16805252      -0.54936483       0.18166174
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-275.99049484 magmom=-9.47e-05 free_energy=-275.99496424 stress="-0.013136799892567752 -0.00035859184470756205 -0.0041461949473978995 -0.00035859184470756205 0.017997625028133228 -0.002288159434113745 -0.0041461949473978995 -0.002288159434113745 0.002644686880953394" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00950752      -0.00602497       0.74638771
O        4.70901000       0.37493000      -1.99708000       0.00710708       0.00936139       0.74660596
O        1.56967000       0.37493000      -7.23145000       0.00423092      -0.01097554       0.69379656
O        4.70901000       0.37493000      -7.23163000      -0.00605109      -0.00129480       0.69136591
O        3.13933000       1.37281000      -4.61426000       0.04075441      -0.27716069       0.11040297
O        6.27867000       1.37281000      -4.61445000      -0.04824051      -0.24504945       0.12706177
O        3.13933000       1.37281000      -9.84882000       0.00237890      -0.10534256       0.09857890
O        6.27867000       1.37281000      -9.84900000      -0.00411853      -0.12867338       0.08272740
O        0.00000000       3.36856000      -1.99680000      -0.07122419      -0.32393358       0.17392791
O        3.13934000       3.36856000      -1.99698000      -0.05627857      -0.54176487       0.20460323
O        0.00000000       3.36856000      -7.23136000      -0.07737955      -0.57469188      -0.14895574
O        3.13934000       3.36856000      -7.23154000      -0.02028398      -0.46786510      -0.13113032
O        1.56967000       4.36645000      -4.61417000       0.04055013       0.06117266       0.42179000
O        4.70900000       4.36645000      -4.61435000      -0.06820655      -1.04900614       0.65427768
O        1.56967000       4.36645000      -9.84873000      -0.20324427      -0.15744603       0.28002935
O        4.70900000       4.36645000      -9.84891000       0.19166407      -0.69831327       0.44643426
O        1.53912000       6.26781000      -1.92704000      -0.67070389      -0.41710708      -0.13886530
O        4.49731000       6.16549000      -1.82508000       0.48334764       0.70069912      -0.18816619
O        1.39914000       6.22459000      -6.93805000       0.95041476      -0.33884321      -0.67294835
O        4.67284000       6.19196000      -7.00681000      -0.37057209       0.10699216      -1.31886885
O        3.02254000       7.38017000      -4.30006000       1.12337902       0.55345767      -0.78475151
O        6.00759000       7.25157000      -4.56473000      -1.21504421       1.20742691       1.44035728
O        3.04310000       7.08425000      -9.75941000       0.16316906       1.18809641       1.38842878
O        6.19736000       7.44828000      -9.80813000       0.31372026      -0.46241814      -0.03165479
O        6.05217000       9.04277000      -1.81143000       0.08389800      -0.38825971      -3.38531014
O        2.93383000      10.05619000      -1.68404000       1.13429969      -1.03739987      -0.92624166
O        6.23161000       9.10686000      -7.24659000      -1.00123902       0.74424698      -0.60129211
O        2.78766000       9.12642000      -7.25278000       2.06275151       0.16023172      -0.46014950
O        1.40854000       9.95094000      -4.47590000       0.10949795       0.78363137       0.42419376
O        4.50472000      10.50308000      -4.54211000       0.90865573      -0.79594293       0.51809215
O        1.37300000      10.93961000      -9.94643000       0.20009646      -0.56869596       0.39667439
O        4.77247000      10.70810000      -9.79178000       0.89819480       0.52175385       0.09923293
Zn       1.56967000       0.37493000      -0.00603000      -0.00357957       1.00479493      -1.39390175
Zn       4.70901000       0.37493000      -0.00622000       0.00436736       1.00405385      -1.39074104
Zn       1.56967000       0.37493000      -5.24059000       0.00703980       1.05282026      -1.36297364
Zn       4.70901000       0.37493000      -5.24077000      -0.00527762       1.02200280      -1.35901530
Zn       3.13933000       1.37281000      -2.62340000      -0.01722636      -0.12458118       0.62106845
Zn       6.27867000       1.37281000      -2.62359000       0.01434798      -0.18776571       0.60625146
Zn       3.13933000       1.37281000      -7.85796000      -0.00212298      -0.15501514       0.70894658
Zn       6.27867000       1.37281000      -7.85814000       0.00010456      -0.10911116       0.71793251
Zn       0.00000000       3.36856000      -0.00594000       0.00415822      -0.54838779      -0.24607843
Zn       3.13934000       3.36856000      -0.00613000      -0.00892924      -0.53902608      -0.33491193
Zn       0.00000000       3.36856000      -5.24050000       0.47671172      -0.01953446      -0.16629037
Zn       3.13934000       3.36856000      -5.24068000      -0.51167624      -0.27493228      -0.08277409
Zn       1.56967000       4.36645000      -2.62331000       0.09914232      -0.22956118      -0.68036449
Zn       4.70900000       4.36645000      -2.62350000      -0.09128351      -0.30358086      -0.03163572
Zn       1.56967000       4.36645000      -7.85787000      -0.13243402       0.05764202       0.56023964
Zn       4.70900000       4.36645000      -7.85805000       0.08747686      -0.19916558       0.32467089
Zn       1.56389000       6.24616000      -0.01417000      -1.28883155       0.16735996       0.89523428
Zn       4.61729000       6.22953000     -10.29255000       0.94718387       0.75559846      -0.27682835
Zn       1.42459000       6.81826000      -5.03918000       0.19629896      -1.46061152      -0.57419626
Zn       4.41070000       6.15468000      -5.10854000       0.40309252       1.52031465       0.57820679
Zn       3.01344000       7.31058000      -2.43507000       0.92286098      -0.30954693      -0.01575639
Zn       6.15776000       7.10823000      -2.29170000      -0.79765629       0.13659729      -1.30554809
Zn       3.03789000       6.94370000      -7.77333000      -0.13200908       0.66503455      -0.36185152
Zn       6.24808000       7.09412000      -7.85106000      -0.56936418       0.79146792      -0.20537642
Zn       6.24200000       9.81025000      -0.26993000       0.49853382       1.08363779       3.67360625
Zn       3.21138000      10.97454000      -0.16884000      -1.47908023       0.51862334       1.63563642
Zn       6.10298000       9.40118000      -5.24682000      -1.31328879      -0.69204827      -0.45038802
Zn       3.02049000       9.76646000      -5.44528000       0.07014602      -0.47301362       0.22686409
Zn       1.44057000      10.11387000      -2.64192000      -1.45877889      -0.56487497      -1.33714295
Zn       4.54081000       9.86498000      -2.67619000      -0.07627642       0.23658201      -1.78755175
Zn       1.49253000       9.72937000      -8.46296000      -0.81099387       0.30866802       0.24646498
Zn       4.59313000       9.90951000      -8.16730000       0.07132745      -1.57530227       1.61156977
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-275.19332617 magmom=-0.0002204 free_energy=-275.1948199 stress="-0.014096555727247323 0.0023289440636930807 0.0015456205313765618 0.0023289440636930807 0.013503030564256752 0.0010582491205953317 0.0015456205313765618 0.0010582491205953317 0.0018924169599267193" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00748920       0.00343564       0.76507274
O        4.70901000       0.37493000      -1.99708000       0.00344653       0.01281415       0.76396020
O        1.56967000       0.37493000      -7.23145000       0.00230212       0.00215680       0.68861835
O        4.70901000       0.37493000      -7.23163000      -0.00480659       0.01321616       0.68485507
O        3.13933000       1.37281000      -4.61426000       0.03557342      -0.25174413       0.11229316
O        6.27867000       1.37281000      -4.61445000      -0.04244803      -0.22960435       0.12392712
O        3.13933000       1.37281000      -9.84882000       0.00208812      -0.04799125       0.09343301
O        6.27867000       1.37281000      -9.84900000      -0.00473530      -0.05296850       0.08289636
O        0.00000000       3.36856000      -1.99680000      -0.04914680      -0.47977931       0.25039135
O        3.13934000       3.36856000      -1.99698000      -0.07831393      -0.60858490       0.27330478
O        0.00000000       3.36856000      -7.23136000      -0.03723244      -0.54670751      -0.22859456
O        3.13934000       3.36856000      -7.23154000      -0.05002700      -0.50123190      -0.20105154
O        1.56967000       4.36645000      -4.61417000       0.00597198       0.22808935       0.34295317
O        4.70900000       4.36645000      -4.61435000      -0.04382059      -0.25748552       0.22489649
O        1.56967000       4.36645000      -9.84873000      -0.09028510      -0.46289616       0.38388748
O        4.70900000       4.36645000      -9.84891000       0.18060302      -1.64320405       0.49787284
O        1.49579000       6.17393000      -2.05159000      -0.00830137       0.55234261       0.89056281
O        4.57840000       6.09410000      -1.91556000      -1.20503533       1.00101751       1.34307688
O        1.46536000       6.19869000      -6.92394000       0.09583782       0.14877709       0.09453672
O        4.66020000       6.18820000      -7.16759000       0.68122649      -0.07071013       0.95878642
O        3.22639000       7.33136000      -4.37110000      -2.70720709       2.14886365      -0.50401511
O        5.97354000       7.38789000      -4.38656000       0.70222391      -0.07323871      -0.80903585
O        3.00789000       7.25629000      -9.71205000       0.12129024      -0.61354782      -0.16768200
O        6.23893000       7.38453000      -9.65327000      -0.06455431      -0.44899464      -2.73444215
O        6.08066000       8.86759000      -1.98582000       1.12800087       2.07303845       1.22369907
O        2.99981000      10.05217000      -1.83745000      -1.31259788       0.08694047       0.98541633
O        5.88805000       9.12195000      -7.27560000       1.71339471       0.09664493       0.30047867
O        2.90891000       9.22524000      -7.31030000       0.06534612      -0.24673126       0.70043351
O        1.48857000      10.17885000      -4.49392000      -0.84766160       0.22033158      -1.67682445
O        4.63589000      10.24500000      -4.37179000       0.08099503       0.20126712      -2.79223435
O        1.39342000      10.72627000     -10.06389000      -0.42045440       0.35778304       1.11487503
O        4.89927000      10.94044000      -9.84506000      -1.90354466      -0.10029052       0.57794883
Zn       1.56967000       0.37493000      -0.00603000      -0.00053454       0.98068668      -1.42272839
Zn       4.70901000       0.37493000      -0.00622000       0.00061494       0.98091919      -1.41955979
Zn       1.56967000       0.37493000      -5.24059000       0.00322768       1.04243672      -1.37347781
Zn       4.70901000       0.37493000      -5.24077000      -0.00296086       1.01631561      -1.36892520
Zn       3.13933000       1.37281000      -2.62340000      -0.01823171      -0.14715814       0.62611030
Zn       6.27867000       1.37281000      -2.62359000       0.01447423      -0.18516931       0.61598798
Zn       3.13933000       1.37281000      -7.85796000      -0.00344472      -0.18085975       0.74051482
Zn       6.27867000       1.37281000      -7.85814000       0.00093254      -0.14968774       0.74880697
Zn       0.00000000       3.36856000      -0.00594000      -0.02969601      -0.74377527      -0.37020082
Zn       3.13934000       3.36856000      -0.00613000       0.00702427      -0.81871674      -0.42472081
Zn       0.00000000       3.36856000      -5.24050000       0.41148292      -0.03649684      -0.15178125
Zn       3.13934000       3.36856000      -5.24068000      -0.44654648      -0.23647722      -0.09477608
Zn       1.56967000       4.36645000      -2.62331000       0.10472695      -1.37467114      -0.98760213
Zn       4.70900000       4.36645000      -2.62350000      -0.00575242      -1.36564328      -0.44141991
Zn       1.56967000       4.36645000      -7.85787000      -0.14286749      -0.07409368       0.65741236
Zn       4.70900000       4.36645000      -7.85805000       0.14417047      -0.46894877       0.43150238
Zn       1.56370000       6.14337000      -0.10278000      -0.35510382       1.89258971       1.34278721
Zn       4.56366000       6.13650000     -10.28065000       0.27289656       2.94177123      -0.33174607
Zn       1.41460000       6.82672000      -4.99453000       0.03131029      -1.27802944      -0.45659362
Zn       4.40418000       6.22696000      -5.10485000       2.55502727      -1.14480331      -1.56122810
Zn       3.01167000       7.15251000      -2.55492000       0.93899688      -0.01456760       0.89233431
Zn       6.10874000       6.99033000      -2.44548000       0.19011138       0.93235968      -0.74301580
Zn       3.05112000       6.90540000      -7.75480000      -0.48121817       1.22508249      -1.02775725
Zn       0.04678000       7.12842000      -7.85937000      -0.69112624       0.48298892       1.39614390
Zn       6.15533000       9.81933000      -0.21336000      -0.34262031      -1.67430219      -0.80114291
Zn       3.10372000      10.93228000      -0.14661000       1.83414555      -0.25752126       0.01096702
Zn       6.20233000       9.34202000      -5.24541000      -1.14292272       0.00650553      -0.47991045
Zn       3.04076000       9.66724000      -5.36094000       1.34670197      -0.11480713       0.00120877
Zn       1.35506000      10.19320000      -2.72596000      -0.30684242      -1.01456620       1.29782453
Zn       4.56789000       9.78680000      -2.65419000       0.69838965      -0.46097602      -0.02825524
Zn       1.57293000       9.70650000      -8.50359000      -1.41448630      -0.42184603       0.69781551
Zn       4.43935000       9.86323000      -8.25881000       0.88948191       0.15045338      -0.33887079
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-275.18459148 magmom=-0.0003299 free_energy=-275.18861047 stress="-0.013146938749788055 -0.0025360389093501867 -0.000951459221292864 -0.0025360389093501867 0.016802628075148106 0.002079694159022396 -0.000951459221292864 0.002079694159022396 0.007889236052944407" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00835482       0.06339051       0.72666595
O        4.70901000       0.37493000      -1.99708000       0.00159082       0.05397534       0.72847041
O        1.56967000       0.37493000      -7.23145000       0.00440214       0.01681585       0.71500940
O        4.70901000       0.37493000      -7.23163000      -0.00464648       0.02598472       0.71120619
O        3.13933000       1.37281000      -4.61426000       0.03629605      -0.12897232       0.12762008
O        6.27867000       1.37281000      -4.61445000      -0.04541142      -0.11662903       0.13844366
O        3.13933000       1.37281000      -9.84882000      -0.00440666      -0.08694580       0.07545616
O        6.27867000       1.37281000      -9.84900000       0.00008553      -0.05359707       0.06613321
O        0.00000000       3.36856000      -1.99680000      -0.20098290      -0.29304422       0.12081058
O        3.13934000       3.36856000      -1.99698000       0.00887747      -0.38452056       0.11555361
O        0.00000000       3.36856000      -7.23136000       0.00107030      -0.59582029      -0.07828280
O        3.13934000       3.36856000      -7.23154000       0.01004204      -0.51255529      -0.06413364
O        1.56967000       4.36645000      -4.61417000      -0.03505778       0.47457464       0.41967522
O        4.70900000       4.36645000      -4.61435000      -0.14063485       0.54566250       0.44802384
O        1.56967000       4.36645000      -9.84873000       0.07931284      -0.59176478       0.38007435
O        4.70900000       4.36645000      -9.84891000      -0.01394985      -1.06295606       0.30238736
O        1.42582000       6.17684000      -2.01622000       0.38878716       0.56911480      -0.46289349
O        4.47042000       6.22101000      -1.76397000       0.86063671      -0.53261515      -0.70725674
O        1.55890000       6.18033000      -6.90750000      -0.86677554       0.06586037      -0.20443586
O        4.75581000       6.18362000      -7.16804000      -0.13339859       0.32563515       0.54961807
O        3.02341000       7.63120000      -4.62098000       0.91995084      -1.34711695       1.56052679
O        6.00425000       7.52162000      -4.37314000       0.00799604      -1.40009113      -1.55289004
O        3.00516000       7.33288000      -9.66629000       0.02400399      -0.69927666      -0.54921287
O        6.26903000       7.20262000      -9.96075000      -0.46768834       0.28579319       1.02440913
O        0.03450000       9.06897000      -2.00068000      -1.44326257      -0.36989174       1.05756708
O        2.90194000      10.02231000      -1.87038000       1.06261436       0.00903450       0.09500889
O        5.88757000       9.15859000      -7.29570000       1.68724888      -0.67872919      -1.05102727
O        3.04570000       9.23152000      -7.20047000      -1.80536573      -0.69709787      -0.97655365
O        1.41817000      10.46362000      -4.83400000       0.46043149      -0.65245050       1.54991981
O        4.75927000      10.01124000      -4.59907000      -1.15332515       1.25893128       2.12541793
O        1.32859000      10.59114000      -9.98952000      -0.31307895       0.99710951      -0.40721592
O        4.69515000      11.13714000      -9.78827000       0.84570038      -1.45997576       0.26474733
Zn       1.56967000       0.37493000      -0.00603000       0.00349267       0.96656962      -1.38700722
Zn       4.70901000       0.37493000      -0.00622000      -0.00413163       0.96880451      -1.38910928
Zn       1.56967000       0.37493000      -5.24059000       0.00136750       0.99267667      -1.41339361
Zn       4.70901000       0.37493000      -5.24077000      -0.00198848       0.96687431      -1.40839175
Zn       3.13933000       1.37281000      -2.62340000      -0.01178944      -0.25040909       0.63339953
Zn       6.27867000       1.37281000      -2.62359000       0.00480168      -0.27993027       0.62483637
Zn       3.13933000       1.37281000      -7.85796000       0.00012495      -0.19033122       0.71930210
Zn       6.27867000       1.37281000      -7.85814000      -0.00022356      -0.15437743       0.73511460
Zn       0.00000000       3.36856000      -0.00594000      -0.08398141      -0.61957184      -0.20216335
Zn       3.13934000       3.36856000      -0.00613000       0.05856191      -0.71876525      -0.23087346
Zn       0.00000000       3.36856000      -5.24050000       0.44639020      -0.24653850      -0.32062287
Zn       3.13934000       3.36856000      -5.24068000      -0.46559011      -0.35606188      -0.26336657
Zn       1.56967000       4.36645000      -2.62331000       0.09373346      -1.26076676      -0.75735867
Zn       4.70900000       4.36645000      -2.62350000      -0.09055499      -0.53824372       0.16253280
Zn       1.56967000       4.36645000      -7.85787000      -0.15309310      -0.00570680       0.54164384
Zn       4.70900000       4.36645000      -7.85805000       0.13825809      -0.43110232       0.21092630
Zn       1.53544000       6.13904000      -0.11716000       0.01137566       1.78887788       1.60497926
Zn       4.52977000       6.19762000     -10.28310000       0.41881567       1.92680962       0.65880483
Zn       1.41009000       6.75746000      -4.97959000      -0.55856073      -1.52001092      -1.02009590
Zn       4.51164000       6.27739000      -5.16715000       0.26102427       0.61164300      -0.53749560
Zn       3.05822000       6.99267000      -2.63672000      -0.82055089       1.29759696      -1.26953378
Zn       6.05945000       6.91629000      -2.63677000       0.00173234       1.05022030       1.53155300
Zn       3.04832000       6.93575000      -7.78948000       0.63787240       1.20051235      -0.26968151
Zn       0.08596000       7.20063000      -7.81976000      -0.62522127       0.67606733      -0.77276478
Zn       6.04765000       9.75608000      -0.16915000      -0.48275407      -0.30037646       0.04754329
Zn       3.06887000      10.87869000      -0.11045000      -0.30612513      -0.34534508      -1.09313715
Zn       6.25391000       9.27604000      -5.28173000       1.07756407       0.57194662      -1.59769938
Zn       3.12011000       9.55616000      -5.27004000      -1.23932310       0.82101000      -0.21890227
Zn       1.24954000      10.22692000      -2.76612000       1.42594232       0.41976043      -2.51468720
Zn       4.61680000       9.69113000      -2.66156000      -0.89189655       0.52451095      -1.22799960
Zn       1.57713000       9.65832000      -8.49506000      -0.29737372      -1.16300740       2.99872053
Zn       4.33852000       9.81904000      -8.36956000       1.68939358       0.56883240       0.17608474
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-275.4162999 magmom=0.000335 free_energy=-275.41660511 stress="-0.013374437457026711 -0.002756218298701067 -0.0007020306596649597 -0.002756218298701067 0.0160929397079366 -0.00017493005849758062 -0.0007020306596649597 -0.00017493005849758062 0.004387800594974204" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00512731       0.05712092       0.70642582
O        4.70901000       0.37493000      -1.99708000       0.00043018       0.05921985       0.70604196
O        1.56967000       0.37493000      -7.23145000       0.00764028       0.02161958       0.73794086
O        4.70901000       0.37493000      -7.23163000      -0.00903488       0.01780024       0.73629621
O        3.13933000       1.37281000      -4.61426000       0.02058043      -0.10545256       0.12160748
O        6.27867000       1.37281000      -4.61445000      -0.02800405      -0.10396297       0.13230862
O        3.13933000       1.37281000      -9.84882000      -0.01286872      -0.16063841       0.08470660
O        6.27867000       1.37281000      -9.84900000       0.00632251      -0.13024415       0.07202357
O        0.00000000       3.36856000      -1.99680000      -0.12312225      -0.25420310       0.00142305
O        3.13934000       3.36856000      -1.99698000      -0.04518331      -0.31662840      -0.00177696
O        0.00000000       3.36856000      -7.23136000      -0.03037577      -0.60205113       0.04150147
O        3.13934000       3.36856000      -7.23154000       0.04177179      -0.42212151       0.04814403
O        1.56967000       4.36645000      -4.61417000      -0.05711790       0.71530442       0.35954276
O        4.70900000       4.36645000      -4.61435000      -0.15929021       0.80143387       0.37689410
O        1.56967000       4.36645000      -9.84873000       0.07985075      -0.20465546       0.14668060
O        4.70900000       4.36645000      -9.84891000      -0.17049342      -0.13303524       0.22003505
O        1.43129000       6.29761000      -2.05086000      -0.22329034      -0.54074145      -0.14384721
O        4.48725000       6.25718000      -1.75485000       0.55303525      -0.51768366      -1.33674225
O        1.49564000       6.18845000      -6.95179000       0.35407805       0.07589291      -0.86577875
O        4.82674000       6.23564000      -7.09149000      -0.95342787       0.00248958      -1.80139750
O        2.90573000       7.67256000      -4.54100000       0.83786497      -1.63328026       0.49553484
O        6.04410000       7.39827000      -4.64764000      -0.03051969       0.69158270       1.25851941
O        2.99088000       7.26736000      -9.72710000      -0.64191983       0.36503826       0.18611051
O        6.19628000       7.11292000     -10.08472000       0.26086130       1.66425185       1.85808696
O        0.01775000       9.23675000      -1.83095000      -0.42479391      -0.74668604      -2.05664914
O        2.95375000      10.00501000      -1.87276000      -0.11946930       0.05613835      -0.51972178
O        6.23580000       9.09589000      -7.48163000      -2.05756369       1.12367296       0.89831721
O        2.87169000       9.08703000      -7.24128000       2.82069578      -0.50555375       0.54730363
O        1.40888000      10.60240000      -4.85611000       0.41569115      -1.44008363       0.89226225
O        4.75497000      10.01834000      -4.51377000       0.85247087       0.30426771      -0.69487841
O        1.21212000      10.63311000      -9.92119000       0.75618801      -0.32951819       0.78266331
O        4.63251000      11.05312000      -9.68920000       0.73297938      -0.03096809      -1.03053260
Zn       1.56967000       0.37493000      -0.00603000       0.00240839       0.98814048      -1.37098702
Zn       4.70901000       0.37493000      -0.00622000      -0.00374500       0.99471526      -1.37131823
Zn       1.56967000       0.37493000      -5.24059000      -0.00103698       0.98704630      -1.42397085
Zn       4.70901000       0.37493000      -5.24077000       0.00004228       0.97058574      -1.42336220
Zn       3.13933000       1.37281000      -2.62340000      -0.01048422      -0.25755252       0.65796006
Zn       6.27867000       1.37281000      -2.62359000       0.00396564      -0.27799049       0.65054341
Zn       3.13933000       1.37281000      -7.85796000       0.00594969      -0.19148966       0.67548231
Zn       6.27867000       1.37281000      -7.85814000      -0.00627185      -0.13807878       0.69872340
Zn       0.00000000       3.36856000      -0.00594000      -0.14673061      -0.36999497      -0.09652802
Zn       3.13934000       3.36856000      -0.00613000       0.13314623      -0.45230207      -0.11241711
Zn       0.00000000       3.36856000      -5.24050000       0.28916185      -0.35762259      -0.37897652
Zn       3.13934000       3.36856000      -5.24068000      -0.29235685      -0.37092678      -0.30320874
Zn       1.56967000       4.36645000      -2.62331000      -0.01821944      -0.46266247      -0.18202121
Zn       4.70900000       4.36645000      -2.62350000      -0.09074017      -0.41445535       0.31238658
Zn       1.56967000       4.36645000      -7.85787000      -0.14918581       0.09605552       0.35912419
Zn       4.70900000       4.36645000      -7.85805000       0.15199277      -0.03950473       0.04212517
Zn       1.51248000       6.22947000      -0.05014000       0.26087264       0.36429943       0.11006935
Zn       4.51963000       6.36025000     -10.25549000       0.29734838      -0.73903056      -0.06512138
Zn       1.39196000       6.60089000      -5.02079000       1.25515657      -1.93031520      -1.13557984
Zn       4.64157000       6.33821000      -5.25857000      -1.48738393      -0.79480483       0.53454940
Zn       3.07169000       6.89999000      -2.77547000      -0.26817896       1.13538449      -0.28096875
Zn       6.01692000       6.90581000      -2.75268000       0.38819347       1.20245873       1.07636908
Zn       3.07165000       7.03030000      -7.83640000       0.20468782       0.20452185       0.78634579
Zn       0.09023000       7.29407000      -7.81567000      -0.36213329      -1.84517238      -1.10350668
Zn       5.91953000       9.67439000      -0.11816000       0.63205118       0.72334310       1.43110299
Zn       3.02411000      10.80544000      -0.13304000      -1.45377123      -0.34209176      -0.74685278
Zn       0.05668000       9.25115000      -5.39278000      -0.22515575       1.49710706      -0.42461432
Zn       3.13923000       9.49219000      -5.20217000      -1.57994717       1.16092628      -0.85823768
Zn       1.22097000      10.27028000      -2.92673000       1.38276314      -0.14529052      -0.53183547
Zn       4.62412000       9.62250000      -2.72274000      -0.74789054       0.53170841       0.52991608
Zn       1.55076000       9.56451000      -8.35626000      -0.92894097       1.83351265      -1.91720938
Zn       4.32549000       9.79866000      -8.46017000       0.11557445      -1.33884485       2.90297268
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.80748786 magmom=0.0001615 free_energy=-276.80769811 stress="-0.012747529726031064 -0.0010329157275891763 0.0012374045060088797 -0.0010329157275891763 0.015432461714273444 4.907149372878928e-05 0.0012374045060088797 4.907149372878928e-05 0.000631445926039567" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00070777       0.02922293       0.70612505
O        4.70901000       0.37493000      -1.99708000      -0.00576108       0.04437005       0.70382361
O        1.56967000       0.37493000      -7.23145000       0.00381633       0.02341681       0.74399220
O        4.70901000       0.37493000      -7.23163000      -0.00644463       0.01276248       0.74614786
O        3.13933000       1.37281000      -4.61426000      -0.00295146      -0.06786596       0.10651746
O        6.27867000       1.37281000      -4.61445000      -0.00302036      -0.08308384       0.10798146
O        3.13933000       1.37281000      -9.84882000      -0.01059233      -0.16307396       0.10042540
O        6.27867000       1.37281000      -9.84900000       0.00271310      -0.17455652       0.09829363
O        0.00000000       3.36856000      -1.99680000      -0.02511022      -0.42392871      -0.07678663
O        3.13934000       3.36856000      -1.99698000      -0.13193655      -0.40231096      -0.07659578
O        0.00000000       3.36856000      -7.23136000      -0.04773518      -0.50967262       0.12334529
O        3.13934000       3.36856000      -7.23154000      -0.00727589      -0.43407918       0.11292535
O        1.56967000       4.36645000      -4.61417000      -0.04211895       0.49964696       0.08142952
O        4.70900000       4.36645000      -4.61435000      -0.08117688       0.82735413      -0.09760630
O        1.56967000       4.36645000      -9.84873000      -0.12932083       0.33555235      -0.07958158
O        4.70900000       4.36645000      -9.84891000      -0.11710521       0.53664372       0.01468235
O        1.40683000       6.30892000      -2.10783000       0.17485327      -0.52246748       0.85319417
O        4.59231000       6.17699000      -1.96854000      -1.08441947       0.19099439       1.36510097
O        1.48743000       6.21815000      -7.14628000       0.22927895      -0.06967234       0.41275829
O        4.70853000       6.28991000      -7.30359000       0.53027228      -0.68411785       0.62351633
O        2.97570000       7.44071000      -4.53405000       0.49516521       0.58356203      -2.94622269
O        6.12330000       7.39507000      -4.69477000       0.69250670       0.29659138       0.15143475
O        2.89515000       7.28139000      -9.75758000       0.96032010       0.92892516       0.10540243
O        6.16687000       7.37030000      -9.81739000       0.08634472       0.56131540      -0.50786600
O        6.16997000       9.21946000      -1.94778000       1.54638047      -0.20279739       0.49867085
O        2.97411000      10.01523000      -1.96621000      -1.28808989       0.32201826      -0.08468600
O        6.13253000       9.19604000      -7.47142000      -0.60802299      -0.08877542       0.67842698
O        3.13631000       8.91328000      -7.24876000      -1.06512270       1.67139888       0.79652031
O        1.51681000      10.45863000      -4.80435000       0.05928796       0.11038683      -2.51532386
O        4.87339000      10.11517000      -4.55537000      -0.81432635      -0.51317792      -0.91383606
O        1.25055000      10.63344000      -9.73807000       0.25758587       0.04635926      -0.81614487
O        4.71231000      10.92438000      -9.76388000      -1.59281793      -0.08918451      -0.11733194
Zn       1.56967000       0.37493000      -0.00603000      -0.00275585       0.99900190      -1.38547208
Zn       4.70901000       0.37493000      -0.00622000       0.00210043       1.00402629      -1.38329690
Zn       1.56967000       0.37493000      -5.24059000      -0.00293884       0.97912990      -1.42124368
Zn       4.70901000       0.37493000      -5.24077000       0.00161373       0.97853910      -1.42286959
Zn       3.13933000       1.37281000      -2.62340000      -0.00754399      -0.22433780       0.69632149
Zn       6.27867000       1.37281000      -2.62359000       0.00195950      -0.21142163       0.69925169
Zn       3.13933000       1.37281000      -7.85796000       0.00428193      -0.19475150       0.65955492
Zn       6.27867000       1.37281000      -7.85814000      -0.00666413      -0.16537338       0.66865681
Zn       0.00000000       3.36856000      -0.00594000      -0.11088705      -0.28792524      -0.15435362
Zn       3.13934000       3.36856000      -0.00613000       0.10983002      -0.30637286      -0.14628006
Zn       0.00000000       3.36856000      -5.24050000       0.01759694      -0.53912640      -0.36722922
Zn       3.13934000       3.36856000      -5.24068000      -0.02657882      -0.49853141      -0.34096269
Zn       1.56967000       4.36645000      -2.62331000      -0.10530360      -0.32321692       0.25637936
Zn       4.70900000       4.36645000      -2.62350000       0.06398189      -1.04394736       0.10290284
Zn       1.56967000       4.36645000      -7.85787000      -0.06889071      -0.10172697       0.01475606
Zn       4.70900000       4.36645000      -7.85805000       0.09500835      -0.12964490      -0.11753309
Zn       1.49265000       6.33697000     -10.44802000      -1.34413893      -0.62559640      -1.02829335
Zn       4.52768000       6.48465000     -10.23196000       0.48669634      -1.04701900      -0.89191126
Zn       1.42934000       6.34741000      -5.12318000       0.34019857      -0.67061078      -0.82616974
Zn       4.68717000       6.35463000      -5.33480000      -1.11969406      -0.63178839      -0.33696758
Zn       3.06853000       6.85707000      -2.88448000      -0.11361961      -0.18758427       2.68765022
Zn       6.00687000       6.96780000      -2.80527000       1.54810343       1.83542462       0.22499118
Zn       3.10570000       7.12833000      -7.84617000      -0.72644784      -0.96213891      -0.02799615
Zn       0.07030000       7.30172000      -7.87071000      -0.55603055      -0.65517206      -0.06819410
Zn       5.83870000       9.62242000      -0.02014000       2.19226632      -0.52705736      -1.23089394
Zn       2.90666000      10.71448000      -0.19818000       0.02327074      -0.23340791      -0.02336635
Zn       0.12459000       9.30268000      -5.52755000      -1.25377138       0.59405674       0.42772978
Zn       3.08095000       9.49119000      -5.17847000       1.67227567      -0.11881408      -0.39915788
Zn       1.27124000      10.30390000      -3.08868000      -0.05299085      -1.21602384       3.76682848
Zn       4.58428000       9.58644000      -2.76486000      -0.77153789       0.89527350      -0.75527174
Zn       1.51393000       9.55532000      -8.29118000       0.85888436       0.40094072       0.35345747
Zn       4.33047000       9.72410000      -8.40359000       0.87584203       0.62344024       0.87025018
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.45974593 magmom=-5.47e-05 free_energy=-276.461736 stress="-0.011893253922582765 0.00061099148326806 -0.0011322065722655689 0.00061099148326806 0.0161726012186234 -0.002229064295181607 -0.0011322065722655689 -0.002229064295181607 0.005708011358593905" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00083348       0.04176160       0.70366546
O        4.70901000       0.37493000      -1.99708000      -0.00564264       0.04805041       0.70265258
O        1.56967000       0.37493000      -7.23145000       0.00338569       0.03332513       0.74600774
O        4.70901000       0.37493000      -7.23163000      -0.00373234       0.03616118       0.74593081
O        3.13933000       1.37281000      -4.61426000      -0.01645315      -0.03745149       0.10302736
O        6.27867000       1.37281000      -4.61445000       0.01717481      -0.04011794       0.10229843
O        3.13933000       1.37281000      -9.84882000      -0.00975663      -0.11962940       0.10452712
O        6.27867000       1.37281000      -9.84900000       0.00291549      -0.16180366       0.10421409
O        0.00000000       3.36856000      -1.99680000      -0.03514772      -0.44549802      -0.14549451
O        3.13934000       3.36856000      -1.99698000      -0.14714770      -0.47142994      -0.14334951
O        0.00000000       3.36856000      -7.23136000       0.02788227      -0.52197529       0.19824860
O        3.13934000       3.36856000      -7.23154000      -0.07387915      -0.47474952       0.17820094
O        1.56967000       4.36645000      -4.61417000       0.05256419      -1.03598515       0.50358047
O        4.70900000       4.36645000      -4.61435000       0.04373170       0.66214715      -0.14676003
O        1.56967000       4.36645000      -9.84873000      -0.21793565       0.73866837      -0.10296057
O        4.70900000       4.36645000      -9.84891000      -0.00031883       0.76672119      -0.13278791
O        1.40668000       6.22922000      -2.00408000       0.08846485       0.44399928       0.06547979
O        4.54407000       6.17269000      -1.93141000       0.71051071       0.97068869       0.56525694
O        1.51761000       6.23015000      -7.25713000      -0.34024978      -0.20696214       0.28269226
O        4.69941000       6.21403000      -7.42001000       0.54365410       0.25573985       0.78410199
O        3.12231000       7.30438000      -4.96043000      -0.88232004      -0.29589056       2.35410861
O        0.05396000       7.45400000      -4.68946000      -0.26479127      -1.28653799      -0.71964072
O        2.94322000       7.45454000      -9.77949000       0.00965963      -0.20319901      -0.27316405
O        6.17420000       7.72726000      -9.73361000      -0.19186251      -1.35847616      -1.63998182
O        0.00007000       9.16150000      -2.03753000      -0.99504693       0.08281033       0.09336277
O        2.80840000      10.07595000      -2.07614000       1.71593685      -0.26342098       0.37962154
O        5.88768000       9.25964000      -7.34827000       2.39286984      -1.24581339      -1.74161546
O        3.18789000       8.99742000      -7.08623000      -2.32248874       0.11258998      -1.16236142
O        1.55335000      10.38035000      -5.06219000      -0.46979171       1.14555834       1.79845027
O        4.82438000      10.11532000      -4.76084000      -0.23913835      -0.21000166       1.79688188
O        1.30643000      10.63389000      -9.70760000      -1.44952306      -0.19891802      -0.10906852
O        4.51136000      10.79065000      -9.88845000      -0.02935439      -0.72026184       0.35129199
Zn       1.56967000       0.37493000      -0.00603000      -0.00639117       0.98811927      -1.38906758
Zn       4.70901000       0.37493000      -0.00622000       0.00710389       0.99173982      -1.38927736
Zn       1.56967000       0.37493000      -5.24059000      -0.00281418       0.95467191      -1.42555540
Zn       4.70901000       0.37493000      -5.24077000       0.00280249       0.96403237      -1.42585475
Zn       3.13933000       1.37281000      -2.62340000      -0.00070725      -0.22687531       0.71431424
Zn       6.27867000       1.37281000      -2.62359000      -0.00446600      -0.21306172       0.71698661
Zn       3.13933000       1.37281000      -7.85796000       0.00000290      -0.21034549       0.66284312
Zn       6.27867000       1.37281000      -7.85814000      -0.00051851      -0.19269851       0.66351164
Zn       0.00000000       3.36856000      -0.00594000      -0.09554151      -0.29312710      -0.17155722
Zn       3.13934000       3.36856000      -0.00613000       0.09456079      -0.24144374      -0.17961955
Zn       0.00000000       3.36856000      -5.24050000      -0.23581602      -0.74731770      -0.37641913
Zn       3.13934000       3.36856000      -5.24068000       0.20836942      -0.70456515      -0.37636129
Zn       1.56967000       4.36645000      -2.62331000      -0.13927464      -0.58545915       0.45159990
Zn       4.70900000       4.36645000      -2.62350000       0.17065837      -0.79568434       0.11216567
Zn       1.56967000       4.36645000      -7.85787000      -0.01870463      -0.35270690      -0.25464416
Zn       4.70900000       4.36645000      -7.85805000       0.05227463      -0.87736563      -0.32487192
Zn       1.42206000       6.40922000     -10.43008000       0.11043290       0.08977567      -0.26404241
Zn       4.55645000       6.53671000     -10.25515000       0.33842869      -0.68266457      -0.65667311
Zn       1.48420000       6.09892000      -5.25767000      -0.11633556       2.25683702      -0.53599444
Zn       4.66998000       6.33224000      -5.41342000       1.14662640      -0.18063349       0.08747361
Zn       3.05575000       6.82091000      -2.87700000      -0.77560163       0.75519815      -0.98075270
Zn       6.06647000       7.10934000      -2.82899000       0.51615325       0.91763266       0.75662720
Zn       3.10150000       7.18168000      -7.84774000      -0.31399978       0.21833148       0.11387219
Zn       0.02516000       7.26335000      -7.90742000      -0.34460623       0.31092567       1.05280774
Zn       5.87461000       9.56091000     -10.44914000       1.40825207       0.63562886      -1.05373417
Zn       2.80420000      10.62242000      -0.26150000       0.69095692      -0.16978970      -0.32218460
Zn       0.12531000       9.37799000      -5.61611000      -1.10248186      -0.30320273       1.71004932
Zn       3.11756000       9.47884000      -5.18299000       1.31133266      -0.64224711      -0.46166966
Zn       1.31721000      10.27540000      -3.09394000      -1.17683751      -0.49355075      -1.21008305
Zn       4.51826000       9.59831000      -2.82390000       0.49188116       1.00040350      -0.75089506
Zn       1.52544000       9.58089000      -8.23174000       0.02084182       0.08055031       1.22863342
Zn       4.37302000       9.68908000      -8.31201000      -0.15158491       1.70879304      -1.06804423
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.03975541 magmom=0.0002655 free_energy=-277.03994504 stress="-0.012031286120237463 -0.001385895831441657 -0.0017627256092339057 -0.001385895831441657 0.014750929044389164 -0.0018998620130158375 -0.0017627256092339057 -0.0018998620130158375 0.002807107756792952" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00600145       0.03499115       0.69585634
O        4.70901000       0.37493000      -1.99708000      -0.00568478       0.02704612       0.69645087
O        1.56967000       0.37493000      -7.23145000       0.00786070       0.02999595       0.75109797
O        4.70901000       0.37493000      -7.23163000      -0.00515912       0.03184363       0.75102983
O        3.13933000       1.37281000      -4.61426000      -0.01501539      -0.05238384       0.09757432
O        6.27867000       1.37281000      -4.61445000       0.01886255      -0.07672107       0.09933541
O        3.13933000       1.37281000      -9.84882000      -0.00509618      -0.16732959       0.11396927
O        6.27867000       1.37281000      -9.84900000       0.00071798      -0.21256212       0.11409624
O        0.00000000       3.36856000      -1.99680000      -0.06454511      -0.40477467      -0.18977686
O        3.13934000       3.36856000      -1.99698000      -0.04327025      -0.38798029      -0.18755409
O        0.00000000       3.36856000      -7.23136000       0.03884623      -0.52965678       0.25447372
O        3.13934000       3.36856000      -7.23154000      -0.04012507      -0.38313853       0.22017282
O        1.56967000       4.36645000      -4.61417000       0.09810983      -1.81182989       0.92082554
O        4.70900000       4.36645000      -4.61435000       0.03047755       0.49788794      -0.02766928
O        1.56967000       4.36645000      -9.84873000      -0.19770079       0.69820167      -0.04046818
O        4.70900000       4.36645000      -9.84891000      -0.01118057       0.66473675       0.00637668
O        1.43270000       6.23860000      -1.91036000       0.06048588       0.24452225      -1.05642958
O        4.60593000       6.35869000      -1.80893000      -0.05310973      -0.29047579      -1.82718263
O        1.49521000       6.21258000      -7.30672000       0.29383784       0.26363205      -0.52065461
O        4.79001000       6.19346000      -7.35723000      -1.39461954       0.55735885      -0.34014491
O        3.09466000       7.14868000      -4.88812000       0.00016683       0.64695099       1.43122370
O        0.16670000       7.27260000      -4.81416000      -1.24401854       0.22596788       0.39989239
O        3.00891000       7.57309000      -9.82561000      -0.39703959      -0.85259663       0.67279779
O        6.14733000       7.69603000      -9.97627000       0.26311363      -1.66771567       0.97213440
O        6.22409000       9.14423000      -2.09550000      -0.21586100       0.82916728      -0.03011711
O        2.91899000      10.09482000      -2.12585000      -0.98875374       0.10275348       0.10558702
O        6.10005000       9.09029000      -7.53247000      -1.47866791       0.71879081       1.20109310
O        2.81499000       9.11614000      -7.12265000       3.94298914      -1.08666701       1.36345157
O        1.49278000      10.52817000      -4.97444000       0.58890039      -0.64317950       0.19785410
O        4.78284000      10.08407000      -4.63102000       1.25769926       0.43780570      -1.41356456
O        1.11417000      10.60047000      -9.73759000       0.96389364      -0.05690619       0.18179108
O        4.33357000      10.54517000      -9.90281000       1.21889246       0.15046040      -0.04688808
Zn       1.56967000       0.37493000      -0.00603000      -0.00651191       1.00655013      -1.37728384
Zn       4.70901000       0.37493000      -0.00622000       0.00908419       1.00714915      -1.37992535
Zn       1.56967000       0.37493000      -5.24059000      -0.00315233       0.96700917      -1.41787697
Zn       4.70901000       0.37493000      -5.24077000       0.00435529       0.97672162      -1.41781820
Zn       3.13933000       1.37281000      -2.62340000       0.00657000      -0.22899832       0.71062527
Zn       6.27867000       1.37281000      -2.62359000      -0.00799652      -0.19927417       0.71951101
Zn       3.13933000       1.37281000      -7.85796000       0.00042076      -0.22360943       0.63413482
Zn       6.27867000       1.37281000      -7.85814000       0.00208084      -0.18853268       0.64093094
Zn       0.00000000       3.36856000      -0.00594000      -0.03741724      -0.17775766      -0.12031073
Zn       3.13934000       3.36856000      -0.00613000       0.03662460      -0.10095145      -0.11182055
Zn       0.00000000       3.36856000      -5.24050000      -0.27372662      -0.78780346      -0.31422887
Zn       3.13934000       3.36856000      -5.24068000       0.25599701      -0.76542768      -0.29668665
Zn       1.56967000       4.36645000      -2.62331000      -0.21556532      -0.16182033       0.55910626
Zn       4.70900000       4.36645000      -2.62350000       0.11905468       0.37428996       0.45939268
Zn       1.56967000       4.36645000      -7.85787000       0.00380844      -0.74710087      -0.65491431
Zn       4.70900000       4.36645000      -7.85805000      -0.02231510      -1.08657784      -0.59291694
Zn       1.35949000       6.47437000     -10.43109000       1.02494136       0.06781508       0.13092856
Zn       4.59970000       6.54416000     -10.31270000      -0.55815848      -0.51188960      -0.37351265
Zn       1.52762000       5.99024000      -5.40777000      -0.12582775       2.31775082       0.00379863
Zn       4.71201000       6.29945000      -5.47423000       0.93189771      -0.07232367       1.55333647
Zn       3.00888000       6.82494000      -2.90804000       0.27954438       0.13664349       0.11120662
Zn       6.15415000       7.28679000      -2.81295000       0.25906909      -0.34259847       0.20524269
Zn       3.07581000       7.23220000      -7.84919000       0.25471367      -0.21948979      -0.60287912
Zn       6.24794000       7.24364000      -7.89143000       0.53978094      -0.18226566      -1.05362296
Zn       5.98598000       9.54404000      -0.01057000      -0.19172128       0.60247032      -1.15392618
Zn       2.72942000      10.52839000      -0.33034000      -1.10838529      -0.28636761       0.61508966
Zn       0.06328000       9.43135000      -5.61200000      -0.28130836      -0.36672135       0.66236812
Zn       3.20368000       9.42896000      -5.21745000      -2.07511428      -0.23217679      -0.79142967
Zn       1.30531000      10.21619000      -3.13427000      -0.35595449      -0.46054500       0.25328141
Zn       4.48467000       9.66084000      -2.90881000       1.23056035      -0.01870676       1.57689962
Zn       1.53112000       9.61629000      -8.13035000      -2.04993352       2.50963232      -3.46565165
Zn       4.41363000       9.74370000      -8.27585000      -0.27642281      -0.14328882       0.72231757
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.82029237 magmom=0.0003532 free_energy=-276.82046514 stress="-0.01629045758199095 -0.0015021664957252136 0.0017187404523634903 -0.0015021664957252136 0.01627495185080159 -0.0008950305299574124 0.0017187404523634903 -0.0008950305299574124 -0.00442247772062859" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00726827       0.03158249       0.69037914
O        4.70901000       0.37493000      -1.99708000      -0.00838509       0.04151553       0.69130663
O        1.56967000       0.37493000      -7.23145000      -0.00344859       0.03434537       0.74836670
O        4.70901000       0.37493000      -7.23163000       0.00161688       0.02811492       0.74956459
O        3.13933000       1.37281000      -4.61426000      -0.01047465      -0.09480201       0.10243409
O        6.27867000       1.37281000      -4.61445000       0.01224092      -0.08952868       0.09056985
O        3.13933000       1.37281000      -9.84882000       0.00318635      -0.21828390       0.11608629
O        6.27867000       1.37281000      -9.84900000      -0.00988716      -0.24484728       0.12588302
O        0.00000000       3.36856000      -1.99680000      -0.06742941      -0.34208419      -0.18558518
O        3.13934000       3.36856000      -1.99698000       0.00534403      -0.24337904      -0.17956043
O        0.00000000       3.36856000      -7.23136000      -0.04560740      -0.31469015       0.21491500
O        3.13934000       3.36856000      -7.23154000      -0.05089174      -0.35339962       0.20909792
O        1.56967000       4.36645000      -4.61417000       0.08037161      -0.66451385       0.21980543
O        4.70900000       4.36645000      -4.61435000      -0.04766422       0.22008043      -0.10234570
O        1.56967000       4.36645000      -9.84873000      -0.11578705       0.44618114      -0.15773765
O        4.70900000       4.36645000      -9.84891000      -0.07704629       0.59373780      -0.08642331
O        1.45443000       6.31173000      -2.00224000      -0.74643107      -0.26671624       0.54880494
O        4.67690000       6.50623000      -2.02286000      -0.17500513      -0.86050562       0.08118343
O        1.51332000       6.24593000      -7.45075000      -0.31377551      -0.07025984       0.34324946
O        4.60471000       6.30133000      -7.35442000       0.36996022      -0.82384623       0.03199272
O        3.03292000       7.15123000      -4.61175000       0.66104818       1.08258872      -4.08444208
O        0.04187000       7.12605000      -4.86443000       0.99827983       1.50807967       1.01836264
O        2.99148000       7.50649000      -9.76365000      -0.09696003      -0.52395127      -0.95553769
O        6.15092000       7.36784000      -9.99703000      -0.53887279       2.57755961       1.51060370
O        6.12728000       9.30469000      -2.12651000       1.13202808       0.04798690       0.93230358
O        2.89456000      10.12837000      -2.13864000      -0.46788102      -0.12706976      -0.51359028
O        6.09873000       9.05448000      -7.50521000      -0.06476702       0.90205908       1.00786820
O        3.03623000       9.08587000      -7.09681000      -0.82523552       0.60016349      -1.70257998
O        1.58110000      10.57985000      -4.87323000       0.21639351      -1.11303486      -1.55744748
O        4.92119000      10.15237000      -4.70176000      -2.93632296       0.71639367       0.80965452
O        1.10678000      10.58963000      -9.72151000       0.75036441       0.99643604      -0.77143732
O        4.39237000      10.30878000      -9.95761000      -0.26055438       0.39628365      -0.40012263
Zn       1.56967000       0.37493000      -0.00603000      -0.00323359       1.02514804      -1.36482403
Zn       4.70901000       0.37493000      -0.00622000       0.00276146       1.01894970      -1.36670895
Zn       1.56967000       0.37493000      -5.24059000       0.00028164       0.98625204      -1.40186778
Zn       4.70901000       0.37493000      -5.24077000      -0.00177757       0.99266777      -1.40199962
Zn       3.13933000       1.37281000      -2.62340000       0.00614556      -0.24574852       0.68976214
Zn       6.27867000       1.37281000      -2.62359000      -0.00907334      -0.19919711       0.70789231
Zn       3.13933000       1.37281000      -7.85796000      -0.00415026      -0.21646218       0.61396467
Zn       6.27867000       1.37281000      -7.85814000       0.00067143      -0.23504148       0.60526279
Zn       0.00000000       3.36856000      -0.00594000       0.07138935      -0.10185492      -0.07002825
Zn       3.13934000       3.36856000      -0.00613000      -0.07864236      -0.07093932      -0.01330765
Zn       0.00000000       3.36856000      -5.24050000      -0.18432121      -0.70831528      -0.18291408
Zn       3.13934000       3.36856000      -5.24068000       0.19610921      -0.67920122      -0.21976057
Zn       1.56967000       4.36645000      -2.62331000      -0.28869064       0.11716660       0.39964557
Zn       4.70900000       4.36645000      -2.62350000       0.18330220       0.65099269       0.27935362
Zn       1.56967000       4.36645000      -7.85787000       0.07999583      -0.93423991      -0.87870922
Zn       4.70900000       4.36645000      -7.85805000      -0.07658570      -0.22348251      -0.45093214
Zn       1.37277000       6.53021000     -10.43566000       3.01426618      -1.68244654      -0.81993731
Zn       4.60166000       6.51137000     -10.40619000      -2.12018262      -1.06729620      -1.01706659
Zn       1.56867000       6.01538000      -5.56380000       0.01486941       1.45069084       1.34324037
Zn       4.80936000       6.25316000      -5.45147000      -1.46296531      -0.37897928       1.11857763
Zn       2.97308000       6.83735000      -2.91318000       0.96850209      -0.18593605       2.73099693
Zn       6.26424000       7.45293000      -2.78354000      -0.11360113      -1.42298637      -0.54530287
Zn       3.06337000       7.27525000      -7.88188000       0.05033690       0.07554796      -0.45774587
Zn       6.21124000       7.20774000      -7.92858000      -0.17763094      -0.37282615      -0.81247349
Zn       6.08833000       9.55497000      -0.11879000      -1.25779546      -0.86304475      -0.52047169
Zn       2.60682000      10.41013000      -0.37026000       1.13500093      -0.22904222       1.17407614
Zn       6.26811000       9.45771000      -5.56936000       2.60129802      -1.17386804      -0.96819686
Zn       3.19315000       9.36456000      -5.27858000      -0.46640591       0.39604553       1.52139782
Zn       1.25959000      10.12432000      -3.16130000       0.14246544       0.08541078       0.80067508
Zn       4.50672000       9.73755000      -2.92839000      -0.77265650       0.71034621       0.08219679
Zn       1.46960000       9.76987000      -8.16089000       1.10627165      -0.36730013       1.15663427
Zn       4.43571000       9.80193000      -8.20234000       0.06837001      -0.02320590      -0.27705126
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.14838349 magmom=-0.0002019 free_energy=-276.14902734 stress="-0.014862426096387587 -0.001918163990225665 0.000598996625928047 -0.001918163990225665 0.018706718816702383 -0.002628773947467153 0.000598996625928047 -0.002628773947467153 -0.0009200060722793442" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.01369831       0.06861373       0.68410102
O        4.70901000       0.37493000      -1.99708000      -0.01514758       0.07631484       0.68306589
O        1.56967000       0.37493000      -7.23145000      -0.00799314       0.02672973       0.75190378
O        4.70901000       0.37493000      -7.23163000       0.00375852       0.03626316       0.74886099
O        3.13933000       1.37281000      -4.61426000       0.00420666      -0.08617177       0.13520386
O        6.27867000       1.37281000      -4.61445000       0.00061752      -0.09203823       0.11172803
O        3.13933000       1.37281000      -9.84882000       0.00916810      -0.21574318       0.08332166
O        6.27867000       1.37281000      -9.84900000      -0.01474638      -0.21527347       0.10547149
O        0.00000000       3.36856000      -1.99680000      -0.07153094      -0.25397521      -0.17731948
O        3.13934000       3.36856000      -1.99698000      -0.01026209      -0.05320305      -0.17778553
O        0.00000000       3.36856000      -7.23136000      -0.04049707      -0.35350245       0.18465027
O        3.13934000       3.36856000      -7.23154000      -0.14256415      -0.50073744       0.18519782
O        1.56967000       4.36645000      -4.61417000       0.09393379       0.40869409      -0.23411838
O        4.70900000       4.36645000      -4.61435000      -0.01522595      -0.11784144       0.04176299
O        1.56967000       4.36645000      -9.84873000      -0.11908207       0.30494080      -0.34851394
O        4.70900000       4.36645000      -9.84891000      -0.06090466       0.60780509      -0.46635042
O        1.35201000       6.33592000      -2.02203000       0.68246681      -0.44953982       0.40606325
O        4.72499000       6.47462000      -2.27930000       0.08233521      -0.61951209       1.35340344
O        1.47895000       6.27112000      -7.54691000      -0.03264681      -0.27592643       0.68106019
O        4.48654000       6.23245000      -7.33782000       1.35465467      -0.26071002       0.64943736
O        3.10467000       7.33789000      -4.91140000      -0.04108807      -1.26352871       1.26666650
O        0.05264000       7.29166000      -4.71410000       0.44640316       0.25589785      -0.70139908
O        2.97898000       7.31908000      -9.87166000       1.46983883       0.93946816      -0.00114841
O        6.09355000       7.46082000      -9.79705000       0.27991867       0.18125737      -2.89156495
O        6.19204000       9.48845000      -2.03099000      -1.02910256      -1.23407908      -1.89704331
O        2.76991000      10.14526000      -2.20490000       1.38171501      -0.44938602       0.48451600
O        6.05081000       9.21617000      -7.30315000       1.26985714      -0.63750833      -2.38094752
O        3.19295000       9.09043000      -7.22743000      -3.23438023       0.22729833       0.06395617
O        1.66947000      10.39147000      -5.05259000      -1.97995853       0.09369160       1.17637856
O        4.64475000      10.33836000      -4.76469000       1.40080266      -0.50334554       0.55862339
O        1.23171000      10.80057000      -9.78211000      -1.63579472       0.02254779       0.56395231
O        4.42076000      10.14539000     -10.09751000      -0.45644118       0.25329346       0.97286832
Zn       1.56967000       0.37493000      -0.00603000      -0.00423921       1.01313269      -1.34980374
Zn       4.70901000       0.37493000      -0.00622000       0.00415139       1.00626676      -1.35085319
Zn       1.56967000       0.37493000      -5.24059000      -0.00172825       0.97260274      -1.42584514
Zn       4.70901000       0.37493000      -5.24077000       0.00053851       0.97209178      -1.42224703
Zn       3.13933000       1.37281000      -2.62340000       0.00255181      -0.33726198       0.65455540
Zn       6.27867000       1.37281000      -2.62359000      -0.00577301      -0.24449188       0.68633587
Zn       3.13933000       1.37281000      -7.85796000      -0.01193797      -0.18210267       0.65035488
Zn       6.27867000       1.37281000      -7.85814000       0.00619626      -0.22949570       0.62966828
Zn       0.00000000       3.36856000      -0.00594000       0.11551088      -0.15105866      -0.02981068
Zn       3.13934000       3.36856000      -0.00613000      -0.12589864      -0.20812348       0.08270415
Zn       0.00000000       3.36856000      -5.24050000      -0.02212740      -0.68517467      -0.24373881
Zn       3.13934000       3.36856000      -5.24068000       0.04945212      -0.63457787      -0.32561804
Zn       1.56967000       4.36645000      -2.62331000      -0.37602716      -0.01738297       0.13318978
Zn       4.70900000       4.36645000      -2.62350000       0.29933702       0.37999482       0.10611799
Zn       1.56967000       4.36645000      -7.85787000       0.13356154      -0.82568370      -0.73434051
Zn       4.70900000       4.36645000      -7.85805000      -0.09280710      -0.21081262      -0.34814538
Zn       1.51653000       6.50780000      -0.00875000      -2.21786089      -1.38073176      -0.39256098
Zn       4.50603000       6.41990000      -0.09032000       0.91432337      -0.21284534      -0.17074377
Zn       1.61525000       6.13440000      -5.66121000      -0.04513873       0.98398226       2.16786263
Zn       4.84819000       6.19024000      -5.35484000      -0.71615560       1.05038031       0.21278203
Zn       2.98404000       6.85330000      -2.82412000       0.14942078       0.68689729      -1.54103877
Zn       0.09799000       7.56300000      -2.78164000      -1.05592966      -0.61378037      -0.49692935
Zn       3.04954000       7.33224000      -7.94845000       0.18507045       0.00348406      -0.33932492
Zn       6.15866000       7.14663000      -8.00782000      -1.16813616       0.69716754       1.47285004
Zn       6.13235000       9.52192000      -0.25175000      -0.70868760       0.16580936       3.50717679
Zn       2.54459000      10.25986000      -0.36781000       2.92137033      -0.28815197      -0.39876655
Zn       0.01670000       9.44066000      -5.53063000      -0.29181997       0.34058170       2.30127353
Zn       3.14576000       9.30242000      -5.28639000       0.44843149      -0.74412901      -0.09943587
Zn       1.21986000      10.03081000      -3.16855000       1.01430765       1.35275636      -2.70837353
Zn       4.50322000       9.85699000      -2.92537000      -0.66535481       0.93127494      -0.33330404
Zn       1.42901000       9.94829000      -8.17105000       0.23286015      -0.69388990       1.38761102
Zn       4.47982000       9.87561000      -8.15354000       1.44652947       1.18247827      -2.89760437
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.33055107 magmom=0.0001399 free_energy=-276.33082592 stress="-0.01174408048758366 -0.0016913608117979598 -0.00012830866293464765 -0.0016913608117979598 0.017742854695885973 -0.003432666497938203 -0.00012830866293464765 -0.003432666497938203 0.002855112582853637" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.01680930       0.06014453       0.69522666
O        4.70901000       0.37493000      -1.99708000      -0.01633481       0.06119527       0.69743628
O        1.56967000       0.37493000      -7.23145000       0.00283874       0.01234727       0.74986058
O        4.70901000       0.37493000      -7.23163000      -0.00408911       0.03131936       0.74522082
O        3.13933000       1.37281000      -4.61426000       0.01966539      -0.06976217       0.13742386
O        6.27867000       1.37281000      -4.61445000      -0.00979149      -0.08305071       0.12022647
O        3.13933000       1.37281000      -9.84882000       0.00333385      -0.17391771       0.07946344
O        6.27867000       1.37281000      -9.84900000      -0.00593357      -0.18385317       0.09349609
O        0.00000000       3.36856000      -1.99680000      -0.05023551      -0.38294130      -0.10339771
O        3.13934000       3.36856000      -1.99698000      -0.01457080      -0.13825958      -0.10700218
O        0.00000000       3.36856000      -7.23136000       0.01266436      -0.56248530       0.13791591
O        3.13934000       3.36856000      -7.23154000      -0.12206967      -0.50986944       0.11587715
O        1.56967000       4.36645000      -4.61417000       0.08718536       0.78592216      -0.26668586
O        4.70900000       4.36645000      -4.61435000       0.07325077      -0.32064690       0.21944961
O        1.56967000       4.36645000      -9.84873000      -0.06072966       0.43482455      -0.36168007
O        4.70900000       4.36645000      -9.84891000      -0.03264425       0.55019394      -0.46647880
O        1.36323000       6.28122000      -1.97289000       0.78497315       0.29855473      -1.11118733
O        4.76878000       6.32404000      -2.26210000      -0.37957529       0.48852855       0.23040933
O        1.43203000       6.25728000      -7.51310000       0.42846148       0.43505566      -0.10876632
O        4.65242000       6.13946000      -7.19218000      -0.65527886       1.28029768      -0.37113335
O        3.18953000       7.29178000      -5.00941000       0.21823524      -0.41814683       1.95194724
O        0.19205000       7.52895000      -4.69975000      -0.53495782      -1.33585785      -0.92508071
O        3.15237000       7.32161000      -9.99781000      -1.24802655       0.62342746       0.78953550
O        6.10836000       7.60759000     -10.03490000       0.69247684      -1.59210279       0.11680769
O        6.10180000       9.42771000      -2.19552000       0.22208190      -0.13804960       0.75074130
O        2.83370000      10.06430000      -2.19911000      -1.50149348      -0.56306909       0.11102528
O        6.19753000       9.24646000      -7.44997000      -2.20235547      -0.93871154       0.93848993
O        2.79609000       9.19917000      -7.40197000       2.84211796      -0.42416512       1.01392212
O        1.50581000      10.24235000      -5.02450000       2.53204458       1.93671391      -0.54625045
O        4.55219000      10.42690000      -4.73102000       0.95910790      -0.94034298      -1.27573991
O        1.09527000      10.97857000      -9.80889000       0.56520889      -1.72878248      -0.53482039
O        4.35530000      10.05225000     -10.05539000       0.03161628       0.58529638      -0.30117300
Zn       1.56967000       0.37493000      -0.00603000      -0.00679581       1.00377315      -1.36247940
Zn       4.70901000       0.37493000      -0.00622000       0.00763906       1.00071481      -1.36249608
Zn       1.56967000       0.37493000      -5.24059000      -0.00718422       0.97797950      -1.43362131
Zn       4.70901000       0.37493000      -5.24077000       0.00698582       0.96970689      -1.42850022
Zn       3.13933000       1.37281000      -2.62340000      -0.00140701      -0.32444539       0.65673365
Zn       6.27867000       1.37281000      -2.62359000      -0.00006076      -0.22503327       0.68528397
Zn       3.13933000       1.37281000      -7.85796000      -0.01012211      -0.17557150       0.67518145
Zn       6.27867000       1.37281000      -7.85814000       0.00781928      -0.17134792       0.67260568
Zn       0.00000000       3.36856000      -0.00594000       0.06832854      -0.27323845      -0.09974882
Zn       3.13934000       3.36856000      -0.00613000      -0.09021111      -0.37674782       0.01836286
Zn       0.00000000       3.36856000      -5.24050000       0.13233835      -0.61972637      -0.32387628
Zn       3.13934000       3.36856000      -5.24068000      -0.11313568      -0.57166703      -0.35419356
Zn       1.56967000       4.36645000      -2.62331000      -0.33627462      -0.22047512      -0.06451820
Zn       4.70900000       4.36645000      -2.62350000       0.30327417      -0.30409551       0.05567285
Zn       1.56967000       4.36645000      -7.85787000       0.08057293      -0.71067647      -0.42563890
Zn       4.70900000       4.36645000      -7.85805000      -0.05749698      -0.73400754      -0.42408243
Zn       1.57149000       6.41500000      -0.06290000      -1.29584580      -0.08908563       1.10462974
Zn       4.46097000       6.30630000      -0.26053000       2.29345075      -0.42287304       0.07284819
Zn       1.65484000       6.30387000      -5.63922000      -0.71915876      -0.02957754       1.52148970
Zn       4.83895000       6.17656000      -5.24708000       0.41032172       1.26567843       0.17594310
Zn       3.01202000       6.90115000      -2.80334000       0.21704324       0.26060081      -0.98938169
Zn       0.15497000       7.62392000      -2.79971000      -0.86818700      -1.59777462       0.46156351
Zn       3.04259000       7.38518000      -8.03301000       0.31643848      -0.53310514      -0.18342207
Zn       6.05100000       7.12896000      -8.04119000       0.18095393       1.47349154      -0.98124081
Zn       6.13679000       9.49538000      -0.22874000      -0.23952322       0.59837422       1.15817149
Zn       2.61769000      10.10733000      -0.36421000      -0.21156223       0.82088042       1.50765591
Zn       0.01649000       9.41734000      -5.41874000      -3.92109390      -1.03020816      -1.66677006
Zn       3.11765000       9.22144000      -5.28919000       0.45420350       0.61052225      -0.97397245
Zn       1.23919000      10.00957000      -3.28918000       0.96659892       1.01312015       1.77872709
Zn       4.46738000      10.02181000      -2.94013000       0.36137825       0.49408263      -0.24695521
Zn       1.41139000      10.09043000      -8.11538000      -0.32979067       1.60648233      -1.90737494
Zn       4.57911000       9.99219000      -8.23666000      -0.25348268      -0.76555750       0.46832411
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.33089131 magmom=0.0004291 free_energy=-277.33122701 stress="-0.009006939642393763 0.0010188643616487855 -1.655534705453118e-05 0.0010188643616487855 0.021670306331560224 -0.004518707885267377 -1.655534705453118e-05 -0.004518707885267377 0.005945123256912776" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00905280       0.03251451       0.72115016
O        4.70901000       0.37493000      -1.99708000      -0.00918982       0.03392579       0.72275312
O        1.56967000       0.37493000      -7.23145000       0.00110965       0.00201833       0.72758966
O        4.70901000       0.37493000      -7.23163000      -0.00216540       0.00548784       0.72268557
O        3.13933000       1.37281000      -4.61426000       0.02817295      -0.12966696       0.13189194
O        6.27867000       1.37281000      -4.61445000      -0.01831992      -0.15625682       0.12178883
O        3.13933000       1.37281000      -9.84882000      -0.00047090      -0.13690012       0.08247249
O        6.27867000       1.37281000      -9.84900000      -0.00306985      -0.14737533       0.09112215
O        0.00000000       3.36856000      -1.99680000      -0.03381301      -0.39657714       0.03303096
O        3.13934000       3.36856000      -1.99698000       0.02826325      -0.27791018       0.03244841
O        0.00000000       3.36856000      -7.23136000      -0.03550446      -0.47262110      -0.00170888
O        3.13934000       3.36856000      -7.23154000      -0.03042948      -0.46033438      -0.00521410
O        1.56967000       4.36645000      -4.61417000       0.04547786       0.60701715      -0.29956107
O        4.70900000       4.36645000      -4.61435000       0.15623926      -0.26949868       0.15729387
O        1.56967000       4.36645000      -9.84873000      -0.03033386       0.34927247      -0.36167000
O        4.70900000       4.36645000      -9.84891000      -0.05260831       0.56312421      -0.33178738
O        1.52278000       6.28474000      -2.10460000      -0.95291744       0.07978287       0.43206339
O        4.75004000       6.28234000      -2.22023000       0.50940998       0.60334376      -1.29745423
O        1.47405000       6.32398000      -7.48349000      -0.02007762       0.05268835       0.11933437
O        4.67057000       6.27545000      -7.12284000      -1.07049407      -0.47307620      -0.56061154
O        3.27204000       7.17706000      -4.68502000      -0.65728023       1.52637431      -0.58543149
O        0.20755000       7.48873000      -4.84682000      -0.91392693      -0.37724944       1.10605409
O        3.15416000       7.42975000     -10.00027000      -0.14730508      -1.06264048      -1.09437966
O        6.24666000       7.45061000     -10.29655000      -0.62574629      -0.23620290       1.16465120
O        6.03108000       9.35179000      -2.26116000       0.29378199       0.98271847       0.58803688
O        2.70916000       9.87401000      -2.17209000       1.37867697      -0.25464550       0.05751918
O        6.02459000       9.12569000      -7.47451000       1.08934785       0.43776856       0.58585885
O        2.88972000       9.26897000      -7.39121000       0.55823223       0.32551787      -0.14695490
O        1.64989000      10.42784000      -5.10950000      -1.00673033      -0.52876739      -0.01988805
O        4.67484000      10.32297000      -4.88874000      -1.30074410       0.37748273       1.03821246
O        1.06184000      10.81394000      -9.92189000       0.79900048      -0.27519787       0.08681377
O        4.33254000      10.10108000     -10.06147000       1.29780320       0.86115486      -0.48407942
Zn       1.56967000       0.37493000      -0.00603000      -0.00366896       1.00420431      -1.38116575
Zn       4.70901000       0.37493000      -0.00622000       0.00267671       1.00384983      -1.38133711
Zn       1.56967000       0.37493000      -5.24059000      -0.00746598       1.01250819      -1.40907595
Zn       4.70901000       0.37493000      -5.24077000       0.00528898       0.99685133      -1.40569200
Zn       3.13933000       1.37281000      -2.62340000      -0.00397480      -0.26226244       0.64138899
Zn       6.27867000       1.37281000      -2.62359000       0.00254087      -0.20560309       0.65489062
Zn       3.13933000       1.37281000      -7.85796000      -0.00503437      -0.16383063       0.69618561
Zn       6.27867000       1.37281000      -7.85814000       0.00198981      -0.16486333       0.69488589
Zn       0.00000000       3.36856000      -0.00594000       0.05504722      -0.43118029      -0.17423360
Zn       3.13934000       3.36856000      -0.00613000      -0.08440968      -0.50857652      -0.09450963
Zn       0.00000000       3.36856000      -5.24050000       0.23163619      -0.41929930      -0.23893555
Zn       3.13934000       3.36856000      -5.24068000      -0.22088922      -0.35111375      -0.26707487
Zn       1.56967000       4.36645000      -2.62331000      -0.24057058      -0.26315657      -0.32599304
Zn       4.70900000       4.36645000      -2.62350000       0.22117963      -0.62085173      -0.19343611
Zn       1.56967000       4.36645000      -7.85787000       0.02904871       0.15439698       0.00651612
Zn       4.70900000       4.36645000      -7.85805000      -0.09656932       0.39631493       0.16557107
Zn       1.54262000       6.31693000      -0.06549000       0.21040478       0.30928645       0.39141841
Zn       4.52775000       6.19130000      -0.39290000       0.40022064       1.06258321       2.62443603
Zn       1.65754000       6.45730000      -5.53982000       0.04600975      -1.04889161      -0.19370101
Zn       4.85536000       6.22697000      -5.14338000       0.96707989       0.18650857      -0.74755608
Zn       3.05315000       6.96295000      -2.84224000       0.74093581       0.49178274       0.26083530
Zn       0.15970000       7.59152000      -2.79870000      -0.53824946      -1.79009194       0.11195773
Zn       3.05276000       7.40229000      -8.11672000       0.03416975      -0.18038395       0.62378954
Zn       5.96310000       7.18720000      -8.11251000       1.40465959       0.77058856      -0.99702473
Zn       6.12309000       9.49270000      -0.13207000      -0.55660861      -0.96023322      -0.69353461
Zn       2.68014000      10.00303000      -0.29350000      -1.19338445       0.00333186       0.16566187
Zn       6.13932000       9.36433000      -5.37896000       1.42373427      -0.24536504      -1.58809521
Zn       3.11845000       9.16905000      -5.34304000       0.13527839       0.41150133      -0.89326330
Zn       1.30214000      10.04451000      -3.33374000      -0.64730370       0.70504414       0.09221452
Zn       4.43879000      10.20004000      -2.96829000      -0.49637402      -0.26323622      -0.41444369
Zn       1.37655000      10.27546000      -8.13511000       0.12992286      -1.25261837       0.57105276
Zn       4.65829000      10.06513000      -8.29709000      -1.23076205      -0.56246600       1.16423716
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.13056019 magmom=8.56e-05 free_energy=-277.13091225 stress="-0.010051975950041276 -0.0009068802597272303 0.0010052104050774576 -0.0009068802597272303 0.024812645531021346 -0.004854985567144284 0.0010052104050774576 -0.004854985567144284 0.012627181752220462" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.01082604       0.03718540       0.72992998
O        4.70901000       0.37493000      -1.99708000      -0.00800832       0.03461756       0.73222970
O        1.56967000       0.37493000      -7.23145000      -0.00672444       0.00487526       0.71606028
O        4.70901000       0.37493000      -7.23163000       0.00624967       0.00525344       0.71342125
O        3.13933000       1.37281000      -4.61426000       0.02811838      -0.18432693       0.14380075
O        6.27867000       1.37281000      -4.61445000      -0.01994998      -0.18981120       0.12723638
O        3.13933000       1.37281000      -9.84882000      -0.00222133      -0.12941128       0.07464099
O        6.27867000       1.37281000      -9.84900000       0.00168052      -0.13051530       0.09119829
O        0.00000000       3.36856000      -1.99680000      -0.06910736      -0.38491888       0.11452569
O        3.13934000       3.36856000      -1.99698000       0.10411768      -0.21293856       0.09317220
O        0.00000000       3.36856000      -7.23136000      -0.06197901      -0.35263183      -0.07831751
O        3.13934000       3.36856000      -7.23154000      -0.05708949      -0.52411055      -0.07416957
O        1.56967000       4.36645000      -4.61417000       0.07577428       0.57095617      -0.29285105
O        4.70900000       4.36645000      -4.61435000       0.04094928       0.09255762      -0.03138328
O        1.56967000       4.36645000      -9.84873000      -0.02776312      -0.07650423      -0.17670582
O        4.70900000       4.36645000      -9.84891000      -0.02108027       0.32090440      -0.41453218
O        1.51974000       6.30295000      -2.16537000       0.17793475      -0.38357116       0.68685726
O        4.82828000       6.35428000      -2.37352000      -0.11647201      -0.59114936       0.71604921
O        1.50359000       6.40590000      -7.43721000      -0.58208146      -0.27171901       0.02074284
O        4.49256000       6.33899000      -7.19122000       0.77356897      -0.35307147      -0.47431759
O        3.24948000       7.38665000      -4.63975000      -0.25964901      -0.18378859      -1.28424621
O        0.05710000       7.37648000      -4.77622000       1.08624643       1.39420567       0.45417234
O        3.10884000       7.33414000     -10.17099000       0.32715169      -0.16400540       0.29521711
O        6.22006000       7.24568000     -10.27765000      -0.98631409       1.06754569       1.15708790
O        6.05042000       9.45234000      -2.20122000       0.47650884      -0.10570627      -0.43773908
O        2.80892000       9.63793000      -2.15787000       0.14802192       0.11416964      -0.27110593
O        6.03106000       9.09899000      -7.37952000       1.28240436       0.91546978      -0.85415047
O        3.17798000       9.33876000      -7.39055000      -1.72250025       0.03148935      -1.00841350
O        1.63627000      10.52302000      -5.24757000      -1.18332701      -1.35085222       1.08340817
O        4.55769000      10.30040000      -4.85991000       0.44281274       0.53881621       0.15764706
O        1.19424000      10.60096000      -9.98533000      -0.60881779       0.88756976       1.10518387
O        4.50661000      10.34100000     -10.15797000      -0.92648759       0.63001693       0.68244819
Zn       1.56967000       0.37493000      -0.00603000      -0.00186998       1.00123642      -1.38157326
Zn       4.70901000       0.37493000      -0.00622000       0.00223054       1.00107328      -1.38453876
Zn       1.56967000       0.37493000      -5.24059000      -0.00097983       1.02074049      -1.40138099
Zn       4.70901000       0.37493000      -5.24077000       0.00081686       1.00381994      -1.39715786
Zn       3.13933000       1.37281000      -2.62340000       0.00135367      -0.27437567       0.61631487
Zn       6.27867000       1.37281000      -2.62359000       0.00029199      -0.21196084       0.63760524
Zn       3.13933000       1.37281000      -7.85796000      -0.00504707      -0.14076130       0.71999628
Zn       6.27867000       1.37281000      -7.85814000       0.00229493      -0.18623638       0.70289473
Zn       0.00000000       3.36856000      -0.00594000       0.03996300      -0.55253409      -0.19180600
Zn       3.13934000       3.36856000      -0.00613000      -0.05964748      -0.57406623      -0.11034743
Zn       0.00000000       3.36856000      -5.24050000       0.25149004      -0.30776752      -0.18275567
Zn       3.13934000       3.36856000      -5.24068000      -0.22630727      -0.21567835      -0.25171718
Zn       1.56967000       4.36645000      -2.62331000      -0.18883298       0.00831624      -0.40157851
Zn       4.70900000       4.36645000      -2.62350000       0.18967535      -0.32616606      -0.24905040
Zn       1.56967000       4.36645000      -7.85787000       0.06093239       0.68600068       0.26936192
Zn       4.70900000       4.36645000      -7.85805000      -0.18129746       0.78646421       0.35049210
Zn       1.52817000       6.23721000      -0.04418000       0.64752927       0.11201704      -0.38580809
Zn       4.62074000       6.13718000      -0.39588000      -0.06010722       0.94012447       0.95674036
Zn       1.65946000       6.54494000      -5.45129000       0.17994360      -1.08351783      -0.64415709
Zn       4.90618000       6.28493000      -5.08585000      -1.65749340      -1.01575124      -1.43631337
Zn       3.11905000       7.04396000      -2.83067000      -0.30585786       0.78645298       1.25681963
Zn       0.12976000       7.47397000      -2.78684000      -0.50125971       0.82771297       0.52327307
Zn       3.06601000       7.40844000      -8.16965000       0.01248065      -0.02423609      -0.00281574
Zn       5.95103000       7.28042000      -8.23077000       0.66778858      -0.60857220       0.38223635
Zn       6.08285000       9.44011000      -0.08208000      -0.00064661      -1.42598865      -1.82376392
Zn       2.69822000       9.90447000      -0.21509000       2.08114142      -0.97441068      -1.20174865
Zn       6.04818000       9.29798000      -5.42844000       1.15727521       0.42428098      -0.17656228
Zn       3.12293000       9.14701000      -5.43828000      -0.68343080       1.17728565      -0.39387286
Zn       1.33532000      10.11367000      -3.34250000      -0.13355780       0.14346955      -0.13721570
Zn       4.39210000      10.35093000      -3.01172000       0.25793253      -1.08400403       0.64300591
Zn       1.33835000      10.40081000      -8.13821000       0.60137500      -1.80428942       1.71454601
Zn       4.67157000      10.09951000      -8.29526000      -0.47097257      -0.16527893      -0.11621996
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.64117432 magmom=0.0008497 free_energy=-276.64176531 stress="-0.00473507637142523 -0.005671904147161053 0.00030941767191214277 -0.005671904147161053 0.025473014210893676 -0.0020828712806542533 0.00030941767191214277 -0.0020828712806542533 0.009713796280605421" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00911234       0.04355607       0.73140979
O        4.70901000       0.37493000      -1.99708000      -0.00672088       0.03586117       0.73616189
O        1.56967000       0.37493000      -7.23145000      -0.00535210       0.01420212       0.71381535
O        4.70901000       0.37493000      -7.23163000       0.00290190       0.01394717       0.71143510
O        3.13933000       1.37281000      -4.61426000       0.02887479      -0.15166028       0.13624082
O        6.27867000       1.37281000      -4.61445000      -0.02073968      -0.15578895       0.12589072
O        3.13933000       1.37281000      -9.84882000      -0.01186109      -0.08183523       0.07630259
O        6.27867000       1.37281000      -9.84900000       0.01137393      -0.11386840       0.08975795
O        0.00000000       3.36856000      -1.99680000      -0.07167039      -0.42270116       0.13536469
O        3.13934000       3.36856000      -1.99698000       0.12594141      -0.28479012       0.10161686
O        0.00000000       3.36856000      -7.23136000      -0.08154131      -0.39391709      -0.07921947
O        3.13934000       3.36856000      -7.23154000      -0.09387367      -0.50222733      -0.08148811
O        1.56967000       4.36645000      -4.61417000       0.05068230       0.66387565      -0.21781050
O        4.70900000       4.36645000      -4.61435000       0.06875899       0.36959112      -0.20719485
O        1.56967000       4.36645000      -9.84873000      -0.16760517      -0.46451528       0.09187130
O        4.70900000       4.36645000      -9.84891000       0.07167412       0.00817218      -0.47656660
O        1.52839000       6.25483000      -2.06684000       0.44843217       0.37671816      -0.19010895
O        4.85073000       6.29966000      -2.39993000      -1.01129981      -0.31404159       1.01701186
O        1.41375000       6.43259000      -7.39225000      -0.01059279      -0.24829599      -0.40865862
O        4.46832000       6.31906000      -7.35897000       1.09570532       0.09704349       0.34352273
O        3.20929000       7.49276000      -4.92376000       0.99643951      -1.53332701       2.00909376
O        0.05750000       7.51633000      -4.62071000       0.09509830      -0.68400665      -1.27039280
O        3.12654000       7.19314000     -10.30077000       0.04613549       0.91840016       1.06700030
O        6.02670000       7.27406000     -10.07113000       1.64661601       0.81698293      -2.89813058
O        6.16902000       9.54601000      -2.20967000      -0.21803321      -0.51693483       0.06349908
O        2.98211000       9.39278000      -2.17719000      -0.72008352      -0.08727291      -0.02786341
O        0.02649000       9.26841000      -7.44967000      -2.22323798      -0.80686283       0.00978072
O        3.08548000       9.41598000      -7.58079000      -0.69882692      -0.61433301       0.36983000
O        1.35521000      10.32774000      -5.17106000       0.80100522      -0.08027983      -0.43303109
O        4.44571000      10.42291000      -4.82398000       0.85461196      -0.31773094      -1.28195317
O        1.25724000      10.54446000      -9.86419000      -0.05708788      -0.55534752      -1.30255586
O        4.56811000      10.69746000     -10.12986000      -0.24674917      -1.48645429       0.22579744
Zn       1.56967000       0.37493000      -0.00603000      -0.00570587       0.98187845      -1.39162589
Zn       4.70901000       0.37493000      -0.00622000       0.00615835       0.98763393      -1.39632425
Zn       1.56967000       0.37493000      -5.24059000      -0.00169825       1.00925470      -1.40537431
Zn       4.70901000       0.37493000      -5.24077000       0.00154896       0.99138139      -1.40113902
Zn       3.13933000       1.37281000      -2.62340000       0.00170496      -0.26612794       0.62740081
Zn       6.27867000       1.37281000      -2.62359000       0.00009423      -0.21934354       0.64385127
Zn       3.13933000       1.37281000      -7.85796000      -0.00370172      -0.16179769       0.72726693
Zn       6.27867000       1.37281000      -7.85814000      -0.00050766      -0.18932212       0.71195671
Zn       0.00000000       3.36856000      -0.00594000      -0.05275635      -0.68602150      -0.22118855
Zn       3.13934000       3.36856000      -0.00613000       0.05584985      -0.62906813      -0.18335837
Zn       0.00000000       3.36856000      -5.24050000       0.26480711      -0.32059664      -0.21246338
Zn       3.13934000       3.36856000      -5.24068000      -0.24114563      -0.24143417      -0.26362528
Zn       1.56967000       4.36645000      -2.62331000      -0.10774610      -0.09623118      -0.45202387
Zn       4.70900000       4.36645000      -2.62350000       0.07778859      -0.69966297      -0.21993867
Zn       1.56967000       4.36645000      -7.85787000      -0.01337131       0.87403723       0.46297150
Zn       4.70900000       4.36645000      -7.85805000      -0.11169505       0.68335817       0.25784549
Zn       1.54366000       6.16520000      -0.04086000      -0.46402246       0.84876142      -0.32431547
Zn       4.71026000       6.13094000      -0.33432000      -0.91690360      -0.15912514       0.01807938
Zn       1.66860000       6.56820000      -5.39757000      -1.10894322      -1.20213736      -0.86372068
Zn       4.88314000       6.30158000      -5.10780000      -0.81413449      -0.04850488      -1.17188582
Zn       3.17157000       7.17912000      -2.72469000      -0.75460062       1.42107417      -0.10255831
Zn       0.07906000       7.39253000      -2.73980000       0.65083339       1.52969547       0.96555272
Zn       3.07617000       7.41144000      -8.22150000      -0.60623044      -0.19683949       0.00799737
Zn       5.98303000       7.35059000      -8.31571000       0.51815650      -0.41993737       4.29232131
Zn       6.02991000       9.31404000      -0.13074000       0.12017813       1.28765940      -0.78401236
Zn       2.80963000       9.75533000      -0.19419000       0.72767163       0.34820167      -0.43264414
Zn       6.03313000       9.24574000      -5.49874000      -0.45080218       1.09770169       0.25007250
Zn       3.09175000       9.21952000      -5.57425000      -0.57398750       2.17317410      -0.39570682
Zn       1.35636000      10.19503000      -3.35666000       0.06208721      -0.79145068       1.52713609
Zn       4.35775000      10.44602000      -3.01373000       0.94056891      -1.32924723       0.93608472
Zn       1.33695000      10.42475000      -8.04419000       1.53380002      -0.35718893       0.47226450
Zn       4.66105000      10.12763000      -8.29931000       0.55861644       0.23806616      -0.55932508
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.37239285 magmom=-0.0004067 free_energy=-276.37521643 stress="-0.0038767725476474514 -0.0004335655513766938 -0.0003137824279004733 -0.0004335655513766938 0.022163117342374843 -0.00269082577665335 -0.0003137824279004733 -0.00269082577665335 0.01624293813312895" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00184686       0.00067454       0.74873143
O        4.70901000       0.37493000      -1.99708000       0.00217960       0.00685490       0.74990498
O        1.56967000       0.37493000      -7.23145000       0.00484579       0.00909213       0.69830341
O        4.70901000       0.37493000      -7.23163000      -0.00762063       0.00949383       0.69707928
O        3.13933000       1.37281000      -4.61426000       0.02175253      -0.20185479       0.11102699
O        6.27867000       1.37281000      -4.61445000      -0.01451492      -0.21222630       0.12051112
O        3.13933000       1.37281000      -9.84882000      -0.01048773      -0.06974138       0.10482741
O        6.27867000       1.37281000      -9.84900000       0.01071023      -0.09288017       0.09508119
O        0.00000000       3.36856000      -1.99680000      -0.00618364      -0.45134541       0.16449830
O        3.13934000       3.36856000      -1.99698000       0.02035437      -0.52554724       0.16431752
O        0.00000000       3.36856000      -7.23136000      -0.04810118      -0.49297306      -0.10651423
O        3.13934000       3.36856000      -7.23154000      -0.07335349      -0.34927622      -0.13116805
O        1.56967000       4.36645000      -4.61417000      -0.02403085       0.59025709      -0.25797138
O        4.70900000       4.36645000      -4.61435000       0.21798364       0.23648314      -0.32438039
O        1.56967000       4.36645000      -9.84873000      -0.13426058      -0.51754511       0.22439726
O        4.70900000       4.36645000      -9.84891000       0.10957487      -0.11014223      -0.26076538
O        1.62899000       6.27643000      -2.00451000      -0.62156417       0.29255317      -0.84361074
O        4.68127000       6.20983000      -2.20117000       0.80659803       1.27635452      -0.06406793
O        1.32433000       6.40615000      -7.42674000       1.19024083      -0.14690936      -0.04639963
O        4.66852000       6.32270000      -7.47332000      -0.99205862       0.14742189       0.71611224
O        3.31109000       7.28989000      -4.79931000      -1.47579757       1.47653573       0.58729674
O        0.12131000       7.54903000      -4.66090000      -0.79826965      -1.16669070       0.20630833
O        3.15976000       7.23767000     -10.20134000      -0.10580068       0.61394811       0.20348208
O        6.14596000       7.46519000     -10.26852000       0.58443526      -1.86649041       0.91201380
O        6.23794000       9.53914000      -2.22200000      -1.08902883      -0.00749348      -0.26493807
O        3.02798000       9.17492000      -2.21190000      -0.23518066       3.08476976       0.20378074
O        6.13826000       9.29945000      -7.55098000      -0.44035742      -0.16369807       0.77404622
O        2.86923000       9.34246000      -7.70594000       2.35403030      -0.79131344       0.83110891
O        1.27868000      10.11432000      -5.12727000       1.99069103       1.26874733      -0.16519102
O        4.51624000      10.49673000      -5.02048000      -0.31515397      -0.38834950       1.19287209
O        1.28255000      10.38941000      -9.92753000       0.37485933      -0.57510929       0.04923256
O        4.54707000      10.78679000     -10.05845000      -0.29347828      -1.38526251      -1.13171312
Zn       1.56967000       0.37493000      -0.00603000      -0.00550738       0.98426263      -1.41206498
Zn       4.70901000       0.37493000      -0.00622000       0.00518194       0.99196450      -1.41337456
Zn       1.56967000       0.37493000      -5.24059000      -0.00627111       1.02626258      -1.37694465
Zn       4.70901000       0.37493000      -5.24077000       0.00491473       1.01355475      -1.37448731
Zn       3.13933000       1.37281000      -2.62340000      -0.00420090      -0.15943757       0.65042334
Zn       6.27867000       1.37281000      -2.62359000       0.00404836      -0.18039775       0.63792133
Zn       3.13933000       1.37281000      -7.85796000      -0.00245512      -0.19759420       0.71389902
Zn       6.27867000       1.37281000      -7.85814000      -0.00136151      -0.15866851       0.72316810
Zn       0.00000000       3.36856000      -0.00594000      -0.07802491      -0.74174059      -0.29790009
Zn       3.13934000       3.36856000      -0.00613000       0.08402307      -0.65077571      -0.34861194
Zn       0.00000000       3.36856000      -5.24050000       0.19240937      -0.25957581      -0.15406481
Zn       3.13934000       3.36856000      -5.24068000      -0.18652796      -0.19872753      -0.12557892
Zn       1.56967000       4.36645000      -2.62331000       0.04458195       0.28792373      -0.38696666
Zn       4.70900000       4.36645000      -2.62350000      -0.03217881      -0.85566443      -0.43186332
Zn       1.56967000       4.36645000      -7.85787000      -0.13407578       0.70882884       0.44237369
Zn       4.70900000       4.36645000      -7.85805000       0.02416596       0.41691371       0.19537683
Zn       1.54056000       6.13776000      -0.05615000       0.02958510       1.40108789      -0.17968118
Zn       4.75958000       6.12466000      -0.25618000      -0.58241490       0.47190445       0.61897768
Zn       1.62453000       6.52459000      -5.38807000       0.08013344      -0.68294328      -0.40984309
Zn       4.80659000       6.30071000      -5.20659000       0.98866945      -0.54778913      -0.81978347
Zn       3.18913000       7.39905000      -2.61621000      -0.24231182      -1.65681569      -1.01716229
Zn       0.05100000       7.38585000      -2.64178000       0.07397304       0.06104443      -0.21377327
Zn       3.05633000       7.39871000      -8.27647000      -0.32942526      -0.79626070       0.83286158
Zn       6.05201000       7.39960000      -8.22023000       0.82787016      -0.19307655      -0.03582537
Zn       5.98332000       9.24334000      -0.23663000       0.72364484       3.11283765       0.04759297
Zn       2.98590000       9.59917000      -0.20193000      -0.69575315       0.50048739       0.47004750
Zn       5.97963000       9.24056000      -5.56565000      -1.23436330      -0.09957633       0.16192098
Zn       3.02277000       9.42006000      -5.74655000       0.31990799      -0.31433524       1.02710051
Zn       1.38383000      10.24104000      -3.29595000       0.08803652      -1.10279197       0.83992495
Zn       4.37328000      10.46595000      -2.96861000       0.98207042      -1.75346017      -1.11622118
Zn       1.41102000      10.42938000      -7.92212000      -1.16835234       0.05826582      -2.11091477
Zn       4.67355000      10.16849000      -8.33446000      -0.77115817       0.01595535      -0.09473929
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.537636 magmom=-0.0001016 free_energy=-276.54072739 stress="-0.006902504640517096 0.0005873405452203687 0.0008102120035628972 0.0005873405452203687 0.02417791291365722 -0.0035481711667727767 0.0008102120035628972 -0.0035481711667727767 0.012219580423177275" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00396493       0.00237744       0.75386058
O        4.70901000       0.37493000      -1.99708000       0.00566073      -0.00058238       0.75450422
O        1.56967000       0.37493000      -7.23145000       0.00380115       0.00593073       0.68953848
O        4.70901000       0.37493000      -7.23163000      -0.00306409       0.00812865       0.68855422
O        3.13933000       1.37281000      -4.61426000       0.01405943      -0.25119554       0.11421205
O        6.27867000       1.37281000      -4.61445000      -0.01054166      -0.25959616       0.12437460
O        3.13933000       1.37281000      -9.84882000       0.00179808      -0.08677759       0.10332268
O        6.27867000       1.37281000      -9.84900000       0.00327972      -0.08623867       0.09482489
O        0.00000000       3.36856000      -1.99680000      -0.02960042      -0.34619523       0.17190114
O        3.13934000       3.36856000      -1.99698000       0.02797376      -0.44207412       0.17577153
O        0.00000000       3.36856000      -7.23136000      -0.02440778      -0.43877673      -0.12800816
O        3.13934000       3.36856000      -7.23154000      -0.02927779      -0.35363673      -0.14191402
O        1.56967000       4.36645000      -4.61417000      -0.04055130       0.36726670      -0.37077361
O        4.70900000       4.36645000      -4.61435000       0.08772046       0.15411735      -0.19520623
O        1.56967000       4.36645000      -9.84873000       0.05648029      -0.04585463      -0.05966454
O        4.70900000       4.36645000      -9.84891000       0.03339954      -0.18829381       0.02415554
O        1.62075000       6.35746000      -2.10013000      -0.00731534      -0.34274621       0.15436933
O        4.65822000       6.34693000      -2.02414000       0.45652503      -0.18017018      -0.96443536
O        1.46801000       6.35090000      -7.47488000       0.19831060       0.16516047       0.37980476
O        4.69240000       6.34643000      -7.43126000      -0.62888351      -0.25314904       0.22785136
O        3.20835000       7.32894000      -4.54570000      -0.22464848      -0.13312099      -1.21484963
O        0.01379000       7.35589000      -4.69531000      -0.37979464       0.61090190       0.01721390
O        3.18481000       7.41662000     -10.10852000       0.34863263      -0.31406505      -1.46586389
O        0.11502000       7.37992000     -10.37327000      -1.82151174       0.63413484       1.49849709
O        6.08899000       9.52151000      -2.29515000       0.20383633      -0.01866288      -0.31459774
O        2.99433000       9.51481000      -2.21041000      -0.85366483       0.04527558       0.39371874
O        5.83385000       9.20536000      -7.45848000       2.12030609       0.58022122      -0.60306170
O        3.04571000       9.17488000      -7.68061000      -0.37994191       1.31913507      -0.14024349
O        1.48979000      10.17870000      -5.09223000      -2.60790660       0.80835035       0.70169178
O        4.54395000      10.49484000      -4.98241000      -0.18735625      -0.09797983       0.80566407
O        1.37958000      10.12155000      -9.98994000      -0.32325648       0.40183850       1.35554477
O        4.49985000      10.58448000     -10.19452000       1.46608274       0.49971722       0.11322722
Zn       1.56967000       0.37493000      -0.00603000       0.00064335       0.99193011      -1.40886588
Zn       4.70901000       0.37493000      -0.00622000      -0.00069786       0.99276079      -1.40932272
Zn       1.56967000       0.37493000      -5.24059000      -0.00184578       1.03616338      -1.36485296
Zn       4.70901000       0.37493000      -5.24077000       0.00205233       1.02498248      -1.36248776
Zn       3.13933000       1.37281000      -2.62340000      -0.00154952      -0.15867865       0.63007338
Zn       6.27867000       1.37281000      -2.62359000       0.00218682      -0.19023904       0.61637547
Zn       3.13933000       1.37281000      -7.85796000      -0.00155789      -0.18979594       0.71518853
Zn       6.27867000       1.37281000      -7.85814000       0.00054639      -0.16905885       0.72425871
Zn       0.00000000       3.36856000      -0.00594000       0.01103339      -0.67774161      -0.30124219
Zn       3.13934000       3.36856000      -0.00613000      -0.00958028      -0.60938779      -0.34699925
Zn       0.00000000       3.36856000      -5.24050000       0.14454798      -0.22545328      -0.08352993
Zn       3.13934000       3.36856000      -5.24068000      -0.13829655      -0.17791538      -0.05539217
Zn       1.56967000       4.36645000      -2.62331000       0.11432986       0.74856684      -0.36243213
Zn       4.70900000       4.36645000      -2.62350000      -0.11842129       0.60846808      -0.25326814
Zn       1.56967000       4.36645000      -7.85787000      -0.06806584       0.28195337       0.25677881
Zn       4.70900000       4.36645000      -7.85805000       0.02368676       0.43250432       0.23247008
Zn       1.54066000       6.18432000      -0.08506000       1.21478781       0.27694102      -0.54237028
Zn       4.77508000       6.14363000      -0.14243000      -0.26532956       1.02294248       0.69362300
Zn       1.57895000       6.43913000      -5.40150000       0.83871012      -0.06208691       0.60436194
Zn       4.75846000       6.28451000      -5.35009000      -0.71788423       0.41172680       0.33730630
Zn       3.18723000       7.55484000      -2.55833000      -0.33415185      -0.97988807      -0.94835054
Zn       0.02751000       7.38918000      -2.55040000      -0.25768198      -0.11918601      -0.93047980
Zn       3.01686000       7.33893000      -8.27677000       0.20984820      -1.03863467       1.55892677
Zn       6.16871000       7.43114000      -8.09718000       0.46667022      -0.97996178      -0.81772710
Zn       5.97558000       9.31972000      -0.33855000       1.23062324       0.70812869       0.81026224
Zn       3.12362000       9.46172000      -0.18880000      -2.29498097      -0.83812625       0.01227639
Zn       5.87101000       9.23408000      -5.61253000       0.89821851      -0.16313564       2.58495446
Zn       2.98721000       9.60832000      -5.86995000       2.17616759      -0.78709280       1.58924871
Zn       1.41685000      10.22479000      -3.18589000      -0.15741034      -0.91133057      -0.29536270
Zn       4.44759000      10.39226000      -2.98359000       0.98965846      -0.48208946      -1.82694213
Zn       1.46197000      10.43092000      -7.90942000      -0.63171586      -1.69782810      -2.11061590
Zn       4.64064000      10.21922000      -8.38769000      -0.79672007       0.15712216      -0.68984778
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.74200043 magmom=0.000216 free_energy=-276.74390842 stress="-0.007937987887783314 -0.0008119152926788233 -0.0008840525205596609 -0.0008119152926788233 0.02587669833760191 -0.0028207765556729813 -0.0008840525205596609 -0.0028207765556729813 0.00964753223791393" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00323781       0.01913971       0.75032881
O        4.70901000       0.37493000      -1.99708000       0.00375804       0.02299685       0.75043117
O        1.56967000       0.37493000      -7.23145000      -0.00598542       0.01728651       0.69008213
O        4.70901000       0.37493000      -7.23163000       0.00599875       0.01906334       0.68947542
O        3.13933000       1.37281000      -4.61426000       0.00113089      -0.24035894       0.11997033
O        6.27867000       1.37281000      -4.61445000      -0.00180852      -0.22972149       0.11902420
O        3.13933000       1.37281000      -9.84882000       0.00600390      -0.08685298       0.09447280
O        6.27867000       1.37281000      -9.84900000      -0.00165328      -0.07835270       0.09802349
O        0.00000000       3.36856000      -1.99680000      -0.02192321      -0.29528497       0.15572784
O        3.13934000       3.36856000      -1.99698000       0.02994017      -0.32369167       0.15682743
O        0.00000000       3.36856000      -7.23136000      -0.00458566      -0.29910835      -0.13630518
O        3.13934000       3.36856000      -7.23154000      -0.03755586      -0.42738440      -0.11302490
O        1.56967000       4.36645000      -4.61417000      -0.05851619       0.27379874      -0.36249060
O        4.70900000       4.36645000      -4.61435000      -0.05301525       0.17067973      -0.18931855
O        1.56967000       4.36645000      -9.84873000       0.10508928       0.43190988      -0.21141261
O        4.70900000       4.36645000      -9.84891000      -0.04244914      -0.02539722       0.00023047
O        1.60054000       6.36789000      -2.15820000       0.21933465      -0.09441308       0.71687548
O        4.71550000       6.43805000      -2.03040000      -0.77537227      -0.86345808       0.18417057
O        1.61501000       6.30977000      -7.42334000      -1.54624770      -0.20538844       0.64952036
O        4.58166000       6.32043000      -7.36606000       0.63911973       0.12008825      -1.12958799
O        3.03121000       7.37931000      -4.54115000       0.58474859       0.06624614      -0.82065023
O        6.13395000       7.28361000      -4.71831000       0.79128075       0.73955842      -0.12281326
O        3.25151000       7.47422000     -10.24359000      -0.62193700      -1.50011815       1.08126382
O        0.02436000       7.34532000     -10.13715000       0.18398279       0.41806367       0.85518364
O        6.02506000       9.45650000      -2.38373000       1.36314169      -0.95037159       1.11034100
O        2.88865000       9.93173000      -2.08564000       1.55017202      -1.21227341       0.64183332
O        5.99446000       9.25305000      -7.46743000       0.59022812       0.96744280      -0.20085286
O        3.16811000       9.24051000      -7.67375000      -0.70663805       0.14545110       0.09103285
O        1.28805000      10.37122000      -5.00075000       0.29818771      -0.64907514      -0.68054871
O        4.50913000      10.46809000      -4.84169000      -0.37236286       0.21211750      -2.14908288
O        1.41821000       9.94896000      -9.79482000      -0.02868420       0.19533762      -1.38237513
O        4.66811000      10.48948000     -10.31217000      -1.20792928       1.08966153       0.81224196
Zn       1.56967000       0.37493000      -0.00603000       0.00449836       0.98661333      -1.40798487
Zn       4.70901000       0.37493000      -0.00622000      -0.00499701       0.98434099      -1.40859675
Zn       1.56967000       0.37493000      -5.24059000       0.00292291       1.02050220      -1.37042948
Zn       4.70901000       0.37493000      -5.24077000      -0.00298902       1.01894520      -1.36938243
Zn       3.13933000       1.37281000      -2.62340000       0.00118706      -0.19727997       0.61965254
Zn       6.27867000       1.37281000      -2.62359000      -0.00089344      -0.21412581       0.61574697
Zn       3.13933000       1.37281000      -7.85796000      -0.00272604      -0.19381496       0.71585786
Zn       6.27867000       1.37281000      -7.85814000       0.00132044      -0.22418673       0.70894722
Zn       0.00000000       3.36856000      -0.00594000       0.03966483      -0.58588303      -0.29922425
Zn       3.13934000       3.36856000      -0.00613000      -0.03189498      -0.58875250      -0.30693238
Zn       0.00000000       3.36856000      -5.24050000       0.03568971      -0.24857543      -0.03975326
Zn       3.13934000       3.36856000      -5.24068000      -0.03101755      -0.24923381      -0.06152838
Zn       1.56967000       4.36645000      -2.62331000       0.07555833       0.63846495      -0.33876747
Zn       4.70900000       4.36645000      -2.62350000      -0.07651340       0.90985231      -0.21634187
Zn       1.56967000       4.36645000      -7.85787000      -0.01953685      -0.14338672       0.08363994
Zn       4.70900000       4.36645000      -7.85805000      -0.01921229       0.15862411       0.18226400
Zn       1.59747000       6.25109000      -0.14060000       0.10974225       0.27827183      -0.29637755
Zn       4.77349000       6.21457000      -0.00853000      -0.14384964       0.21449886      -0.67871091
Zn       1.57600000       6.35916000      -5.38234000      -0.10662008       0.40123155       1.10742596
Zn       4.68436000       6.28426000      -5.46254000      -1.00899617       0.25179443       1.62387021
Zn       3.17030000       7.62735000      -2.56062000      -0.15558217      -0.97870589      -1.00685953
Zn       6.27488000       7.39039000      -2.51866000       0.16427855       0.12774442      -1.50537846
Zn       3.00064000       7.24455000      -8.21081000       1.43375891       0.94457425      -0.50148896
Zn       0.02108000       7.41317000      -8.02917000      -0.46028644      -0.50225776      -0.58499255
Zn       6.04192000       9.43767000      -0.39594000       2.45399535      -0.86291854       0.49288573
Zn       3.13843000       9.31424000      -0.17552000      -1.31553058       1.44690224      -0.17241406
Zn       5.81604000       9.22225000      -5.53011000       1.46780502      -0.12047601       1.00031122
Zn       3.03868000       9.74977000      -5.88094000      -0.98460258       0.08981016       2.65000675
Zn       1.42788000      10.16612000      -3.10655000      -0.92625671       0.10576711      -1.78782170
Zn       4.54561000      10.29349000      -3.07698000      -1.43072117       0.09600454       1.08655355
Zn       1.46530000      10.34483000      -8.00894000      -0.84956724      -1.29608990       0.17789253
Zn       4.57123000      10.27027000      -8.47050000       0.89915626      -0.69584661       0.01933623
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.40795758 magmom=4.69e-05 free_energy=-276.40860898 stress="-0.00988055027422355 -0.003815194261758635 -0.0016350674426218665 -0.003815194261758635 0.02506336124786874 -0.00390690102373013 -0.0016350674426218665 -0.00390690102373013 0.0060191477735985705" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00615727       0.02385810       0.72727416
O        4.70901000       0.37493000      -1.99708000       0.00582980       0.02700195       0.72568071
O        1.56967000       0.37493000      -7.23145000      -0.00055320       0.01758764       0.71624494
O        4.70901000       0.37493000      -7.23163000      -0.00108090       0.01438995       0.71861512
O        3.13933000       1.37281000      -4.61426000      -0.00852083      -0.16858926       0.11288466
O        6.27867000       1.37281000      -4.61445000       0.00372201      -0.17023760       0.12065954
O        3.13933000       1.37281000      -9.84882000       0.00375353      -0.14535232       0.10347320
O        6.27867000       1.37281000      -9.84900000      -0.00074513      -0.13102653       0.09600664
O        0.00000000       3.36856000      -1.99680000       0.02358773      -0.25062684       0.03005526
O        3.13934000       3.36856000      -1.99698000      -0.03728102      -0.36040249       0.04366574
O        0.00000000       3.36856000      -7.23136000      -0.06521407      -0.40307929      -0.01187019
O        3.13934000       3.36856000      -7.23154000      -0.04012581      -0.41976431       0.00091091
O        1.56967000       4.36645000      -4.61417000      -0.06464405       0.31886824      -0.06319789
O        4.70900000       4.36645000      -4.61435000      -0.11095886       0.48495184      -0.31737577
O        1.56967000       4.36645000      -9.84873000       0.04811847       0.65075574      -0.24608349
O        4.70900000       4.36645000      -9.84891000       0.00377609       0.01325795      -0.12865737
O        1.61528000       6.36136000      -2.09343000      -0.29289101       0.32286642      -0.77993129
O        4.64502000       6.36278000      -2.02302000       0.07327936       0.19024845       0.09566620
O        1.49378000       6.25808000      -7.25985000       0.70572726       0.18955177      -0.35234637
O        4.60760000       6.31666000      -7.48566000       0.58934110       0.01682222       0.70852091
O        3.00371000       7.44680000      -4.70886000       0.81536181       0.28471200       0.57415716
O        6.12567000       7.36172000      -4.76258000       0.06711116      -0.37075353       0.17331167
O        3.17816000       7.28756000     -10.17000000      -0.21785876       1.18105882       1.11046110
O        6.19233000       7.42777000      -9.78472000       0.70125367      -0.31044135      -2.84391892
O        6.18727000       9.24560000      -2.28474000      -0.85896886       1.14264782      -0.45284755
O        3.02251000      10.05632000      -1.92407000      -0.17602561      -1.07378598      -2.23716037
O        6.21750000       9.46240000      -7.51484000      -3.12235673      -1.21465885       1.52148428
O        3.13758000       9.36008000      -7.63778000      -0.01033382      -0.31610246       0.46211060
O        1.13417000      10.43037000      -5.00812000       1.30084339      -0.58739865       0.65945350
O        4.47001000      10.51161000      -4.98302000       1.78962181       0.80197196       1.50993000
O        1.45289000       9.83413000      -9.92025000       0.81424631       0.88249376      -0.06299566
O        4.68316000      10.61139000     -10.29778000      -0.14165437      -0.56324097      -0.81667447
Zn       1.56967000       0.37493000      -0.00603000       0.00172107       1.00056270      -1.39158287
Zn       4.70901000       0.37493000      -0.00622000      -0.00298797       1.00078613      -1.39040813
Zn       1.56967000       0.37493000      -5.24059000       0.00243006       1.00466625      -1.39229438
Zn       4.70901000       0.37493000      -5.24077000      -0.00234207       1.00822543      -1.39438131
Zn       3.13933000       1.37281000      -2.62340000      -0.00207805      -0.19397678       0.65717876
Zn       6.27867000       1.37281000      -2.62359000       0.00168391      -0.22970657       0.64695499
Zn       3.13933000       1.37281000      -7.85796000       0.00048783      -0.19614898       0.68367590
Zn       6.27867000       1.37281000      -7.85814000      -0.00352076      -0.18862495       0.68734233
Zn       0.00000000       3.36856000      -0.00594000       0.00637951      -0.41087756      -0.18235556
Zn       3.13934000       3.36856000      -0.00613000       0.00881419      -0.43890306      -0.22488619
Zn       0.00000000       3.36856000      -5.24050000      -0.04243988      -0.34246299      -0.18291907
Zn       3.13934000       3.36856000      -5.24068000       0.03608961      -0.40817270      -0.15376044
Zn       1.56967000       4.36645000      -2.62331000       0.09238979       0.32626992      -0.14842587
Zn       4.70900000       4.36645000      -2.62350000      -0.11350504       0.73850734      -0.04385083
Zn       1.56967000       4.36645000      -7.85787000      -0.06900855      -0.13537348      -0.08143271
Zn       4.70900000       4.36645000      -7.85805000       0.07521072      -0.08682187      -0.01338589
Zn       1.66122000       6.31888000      -0.20328000      -1.77827728      -0.72639564       1.02845276
Zn       4.77161000       6.29209000     -10.38532000       0.81504839      -0.70412246      -0.89342971
Zn       1.56792000       6.30335000      -5.30487000      -0.57130503       0.36632647       0.81547716
Zn       4.56271000       6.30150000      -5.48647000      -0.02884551       0.41767160       0.98593054
Zn       3.14541000       7.63902000      -2.61998000       0.12919646      -1.28487447      -1.10692815
Zn       6.24822000       7.38511000      -2.57034000      -0.23856979      -1.69773246      -1.22431238
Zn       3.04754000       7.19511000      -8.16247000      -0.25245916       0.79585150       0.33164482
Zn       0.11978000       7.37122000      -7.98826000      -0.86886333       0.69891846       1.46475019
Zn       6.21966000       9.51637000      -0.40974000      -0.97191950       0.00612775       1.16153933
Zn       3.07477000       9.23350000      -0.16631000       0.79656589       0.81339311       0.14787304
Zn       5.84783000       9.20522000      -5.39110000       1.34833007       0.20608606      -1.02955973
Zn       3.02523000       9.87451000      -5.76445000      -3.19039605      -1.03618220      -0.00955030
Zn       1.40928000      10.11397000      -3.11849000       1.17922556       0.37604683      -0.94394527
Zn       4.57862000      10.20123000      -3.13231000      -0.52694457      -0.09996773       0.65882013
Zn       1.43339000      10.19696000      -8.09758000       1.28062889       0.22499612      -0.62222789
Zn       4.55154000      10.27910000      -8.54215000       1.09905733      -0.88167599       1.26248974
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.24175303 magmom=0.0002115 free_energy=-277.24195895 stress="-0.009719822488874007 0.0007006469982313701 0.00012079442271686906 0.0007006469982313701 0.027556077043463002 -0.004622724245159576 0.00012079442271686906 -0.004622724245159576 0.006034928437023415" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00836128       0.03790444       0.71524236
O        4.70901000       0.37493000      -1.99708000       0.00856935       0.03930671       0.71168591
O        1.56967000       0.37493000      -7.23145000       0.00633000       0.02697593       0.72992648
O        4.70901000       0.37493000      -7.23163000      -0.00660523       0.01897900       0.73390071
O        3.13933000       1.37281000      -4.61426000      -0.01756162      -0.11636502       0.10522352
O        6.27867000       1.37281000      -4.61445000       0.01214144      -0.11617114       0.12217142
O        3.13933000       1.37281000      -9.84882000       0.00745347      -0.15984843       0.10779983
O        6.27867000       1.37281000      -9.84900000      -0.00371604      -0.14138241       0.09098219
O        0.00000000       3.36856000      -1.99680000       0.06084437      -0.21758777      -0.02930923
O        3.13934000       3.36856000      -1.99698000      -0.12871193      -0.38927161      -0.00581017
O        0.00000000       3.36856000      -7.23136000      -0.02808980      -0.49079395       0.05504048
O        3.13934000       3.36856000      -7.23154000       0.00636475      -0.36430888       0.04869419
O        1.56967000       4.36645000      -4.61417000       0.01536457       0.19555451       0.16810753
O        4.70900000       4.36645000      -4.61435000      -0.19118300       0.66587463      -0.33055977
O        1.56967000       4.36645000      -9.84873000       0.01217549       0.65717172      -0.27793691
O        4.70900000       4.36645000      -9.84891000       0.01210817       0.21878232      -0.12213108
O        1.57944000       6.41309000      -2.16084000       0.14546035      -0.33038559      -0.12419956
O        4.56630000       6.30925000      -1.98410000       0.36064961       0.53943276      -0.03337511
O        1.49592000       6.23516000      -7.14733000       1.16687794       0.17910627      -0.47510525
O        4.76005000       6.32442000      -7.48888000      -0.43012956      -0.01883436       0.95375099
O        3.13343000       7.57445000      -4.76862000      -0.82081227      -0.27035307       0.60249837
O        6.15698000       7.35837000      -4.76529000      -0.07731828      -0.76014539       0.32284829
O        3.07028000       7.28868000      -9.87519000       0.79322448       0.57538129      -2.17158094
O        0.00103000       7.46080000      -9.90974000       0.70924740      -0.13524083      -0.03184226
O        6.20893000       9.22656000      -2.25943000      -0.23262981       0.35328070      -0.54431453
O        3.11105000       9.88932000      -2.15821000      -1.99375338      -1.91211004       0.84207342
O        5.95442000       9.49637000      -7.31590000       1.27816223      -0.56341303      -1.15240319
O        3.08895000       9.41927000      -7.49842000       0.20440111      -0.22329731      -0.04652123
O        1.25936000      10.36709000      -4.92648000      -1.00095228       0.57242686      -0.68831083
O        4.68203000      10.68399000      -4.93194000      -0.93597634      -0.90630759       0.06881737
O        1.61356000       9.96835000     -10.08064000      -0.91748737       2.22026037       2.15439380
O        4.62335000      10.63116000     -10.38787000       0.40160238      -1.34835793       0.62909258
Zn       1.56967000       0.37493000      -0.00603000       0.00013788       1.00081000      -1.38923455
Zn       4.70901000       0.37493000      -0.00622000      -0.00100531       0.99911120      -1.38509736
Zn       1.56967000       0.37493000      -5.24059000       0.00335875       0.98514644      -1.40877765
Zn       4.70901000       0.37493000      -5.24077000      -0.00326781       0.99441747      -1.41258989
Zn       3.13933000       1.37281000      -2.62340000      -0.00572977      -0.20020440       0.68094394
Zn       6.27867000       1.37281000      -2.62359000       0.00381602      -0.25385011       0.66622321
Zn       3.13933000       1.37281000      -7.85796000       0.00295311      -0.21743270       0.66689389
Zn       6.27867000       1.37281000      -7.85814000      -0.00346745      -0.16886434       0.68303487
Zn       0.00000000       3.36856000      -0.00594000       0.01063484      -0.37523595      -0.13331503
Zn       3.13934000       3.36856000      -0.00613000       0.00674860      -0.35388876      -0.20383638
Zn       0.00000000       3.36856000      -5.24050000      -0.14376531      -0.39510186      -0.30542267
Zn       3.13934000       3.36856000      -5.24068000       0.11844453      -0.51378562      -0.21340789
Zn       1.56967000       4.36645000      -2.62331000       0.12657832       0.25070104       0.07845183
Zn       4.70900000       4.36645000      -2.62350000      -0.15607587       0.59542158       0.06963477
Zn       1.56967000       4.36645000      -7.85787000      -0.10896563       0.02920192      -0.07954808
Zn       4.70900000       4.36645000      -7.85805000       0.13081118      -0.04218152      -0.00494728
Zn       1.62953000       6.35547000      -0.22097000      -1.22425831      -0.47964513       0.56451189
Zn       4.80303000       6.33747000     -10.34140000      -0.26824816      -0.40630098      -0.80667542
Zn       1.52926000       6.27096000      -5.17312000       0.02266386       0.88539635       0.16599981
Zn       4.43182000       6.34192000      -5.44992000       1.22733993      -0.14069610       0.17261317
Zn       3.12667000       7.57731000      -2.74995000       0.35169077      -0.56263137      -0.39264902
Zn       6.20534000       7.29732000      -2.70068000      -0.75749173      -0.29949737      -0.33491208
Zn       3.09573000       7.19084000      -8.08086000      -0.18703584       0.45668288       2.76083695
Zn       0.16730000       7.36575000      -7.89178000      -1.23454496       0.87167349      -0.57325855
Zn       0.06901000       9.58858000      -0.37143000      -2.84940078      -0.29237621      -0.22222222
Zn       3.07669000       9.19558000      -0.16553000       3.15653965      -0.09572885      -1.40521254
Zn       5.95869000       9.20239000      -5.29651000      -0.13622442       0.87684735      -1.00171978
Zn       2.86922000       9.96265000      -5.61312000       2.55494496      -0.37265749      -0.40242148
Zn       1.44855000      10.07493000      -3.18048000       0.55254584      -0.19517977       1.79776553
Zn       4.58798000      10.09913000      -3.15271000       1.32978687       0.58255787      -0.59562420
Zn       1.42809000      10.03009000      -8.19491000      -1.14626315      -0.49635886       0.28129283
Zn       4.59537000      10.23680000      -8.55661000       0.21906048      -0.50261334       0.55381998
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.48744762 magmom=0.0001268 free_energy=-277.48759907 stress="-0.007748894902611227 0.000916031254573653 0.0008272173759084227 0.000916031254573653 0.02539816123373556 -0.00274335591528312 0.0008272173759084227 -0.00274335591528312 0.007007727927270477" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00768619       0.03417943       0.72178892
O        4.70901000       0.37493000      -1.99708000       0.00684213       0.03458653       0.71890658
O        1.56967000       0.37493000      -7.23145000       0.00254731       0.03072062       0.72602783
O        4.70901000       0.37493000      -7.23163000      -0.00105371       0.02314762       0.72983140
O        3.13933000       1.37281000      -4.61426000      -0.02012405      -0.13001715       0.10189359
O        6.27867000       1.37281000      -4.61445000       0.01218857      -0.09706334       0.11285134
O        3.13933000       1.37281000      -9.84882000       0.01059153      -0.12696177       0.11025966
O        6.27867000       1.37281000      -9.84900000      -0.00590268      -0.12578404       0.09853326
O        0.00000000       3.36856000      -1.99680000       0.01554299      -0.29853772       0.01269127
O        3.13934000       3.36856000      -1.99698000      -0.08904525      -0.42913967       0.03104074
O        0.00000000       3.36856000      -7.23136000       0.05144193      -0.42289363       0.02565644
O        3.13934000       3.36856000      -7.23154000       0.07788804      -0.39268352       0.02104829
O        1.56967000       4.36645000      -4.61417000       0.06911746      -0.02372952       0.06786273
O        4.70900000       4.36645000      -4.61435000      -0.29368919       0.68160282      -0.18798634
O        1.56967000       4.36645000      -9.84873000       0.00041097       0.73986094      -0.27194781
O        4.70900000       4.36645000      -9.84891000       0.08874997       0.55830910       0.03294925
O        1.55816000       6.39680000      -2.27310000      -0.05692782      -0.73246417       0.60652969
O        4.56626000       6.35751000      -1.95183000       0.23071980      -0.30026112      -0.26311208
O        1.71274000       6.25716000      -7.12678000      -1.26193640      -0.04733648       0.08022668
O        4.84170000       6.32467000      -7.30178000      -0.33652187      -0.21856974      -0.47045934
O        3.12038000       7.65161000      -4.73841000      -0.80685927      -0.42123719      -1.29006740
O        6.15275000       7.22872000      -4.73244000      -0.68471792       0.97482543      -1.00746439
O        3.13935000       7.42401000      -9.88478000       0.21798186      -0.98107992       0.12547830
O        0.18457000       7.47880000     -10.11061000      -1.53295101       0.72630848       1.60218530
O        6.16945000       9.30303000      -2.33038000       0.34994890      -0.53035999       0.66259620
O        2.94687000       9.32021000      -2.29439000       1.44657969       0.24569423       1.29112271
O        5.86893000       9.36610000      -7.28526000       1.87602184      -0.83600767      -0.77160739
O        3.07113000       9.42397000      -7.36640000      -0.08113010      -0.30454327      -0.50231934
O        1.16437000      10.43436000      -4.91419000       0.50844485       1.16796568       0.00659340
O        4.73356000      10.70833000      -4.85320000      -1.66319892      -0.59503304      -0.85831292
O        1.67706000      10.51140000      -9.94050000      -0.49569943      -1.05143561      -1.29257756
O        4.64146000      10.39230000     -10.38165000       0.23805737       0.31751173       0.58995101
Zn       1.56967000       0.37493000      -0.00603000      -0.00075664       0.99216587      -1.39882204
Zn       4.70901000       0.37493000      -0.00622000      -0.00050434       0.98856542      -1.39583840
Zn       1.56967000       0.37493000      -5.24059000       0.00719255       0.98110785      -1.40351033
Zn       4.70901000       0.37493000      -5.24077000      -0.00758305       0.99159871      -1.40660887
Zn       3.13933000       1.37281000      -2.62340000      -0.00247835      -0.19127853       0.68436198
Zn       6.27867000       1.37281000      -2.62359000       0.00021539      -0.23970513       0.67598360
Zn       3.13933000       1.37281000      -7.85796000       0.00399873      -0.21396437       0.67493957
Zn       6.27867000       1.37281000      -7.85814000      -0.00025207      -0.19288477       0.67949274
Zn       0.00000000       3.36856000      -0.00594000       0.03715510      -0.42868372      -0.18613484
Zn       3.13934000       3.36856000      -0.00613000      -0.03289955      -0.34442584      -0.25226721
Zn       0.00000000       3.36856000      -5.24050000      -0.15516027      -0.36668550      -0.29219012
Zn       3.13934000       3.36856000      -5.24068000       0.11834676      -0.49639835      -0.21766680
Zn       1.56967000       4.36645000      -2.62331000       0.11846346       0.29246029       0.21353218
Zn       4.70900000       4.36645000      -2.62350000      -0.17471723       0.68220027       0.17356013
Zn       1.56967000       4.36645000      -7.85787000      -0.04780746       0.23137492       0.04324996
Zn       4.70900000       4.36645000      -7.85805000       0.10717519       0.13098356       0.10011003
Zn       1.53258000       6.35726000      -0.21028000       1.35742571      -0.77876996      -0.34375820
Zn       4.82796000       6.36335000     -10.34256000      -0.34431341       0.14813498      -0.72541779
Zn       1.49212000       6.28073000      -5.02979000       0.83909291       0.27485417      -0.91118930
Zn       4.35953000       6.37755000      -5.39738000       1.28615559      -0.51610723       0.30185436
Zn       3.12518000       7.47703000      -2.89729000       0.24401345      -1.09624243       1.65551440
Zn       6.12220000       7.18009000      -2.84875000      -0.24641796       0.48094227       1.58781529
Zn       3.13676000       7.21994000      -7.88210000       0.74743664       1.37225326      -0.43738359
Zn       0.15456000       7.40410000      -7.80494000      -0.29663365      -0.07435407      -0.39778085
Zn       0.06318000       9.64968000      -0.33906000       1.00657421      -0.18346367      -0.19257707
Zn       3.21525000       9.17028000      -0.22623000      -1.22527862       0.96443870      -0.42000266
Zn       6.06945000       9.23918000      -5.25815000      -1.31766811      -0.47218734      -1.13010024
Zn       2.83900000      10.02323000      -5.48908000       2.67874037      -0.28954640      -0.93107352
Zn       1.51009000      10.03022000      -3.16908000      -0.78186693       0.13940367       0.76308172
Zn       4.63856000      10.01833000      -3.18106000      -0.75112403       0.10752049       1.17835497
Zn       1.37994000       9.83042000      -8.26626000      -0.16241573       0.07296374       0.91999522
Zn       4.65188000      10.16079000      -8.53310000      -0.86974004      -0.43584491       0.83030569
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.89400008 magmom=-8.83e-05 free_energy=-276.89453541 stress="-0.008618728391570848 -0.0028987788984718658 0.00020251597469821226 -0.0028987788984718658 0.02226223250105236 -0.005816324660477782 0.00020251597469821226 -0.005816324660477782 0.011440212010363646" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00449248       0.03428530       0.71349830
O        4.70901000       0.37493000      -1.99708000       0.00239428       0.02740531       0.71183713
O        1.56967000       0.37493000      -7.23145000       0.00165451       0.01352867       0.73883237
O        4.70901000       0.37493000      -7.23163000      -0.00265659       0.00964773       0.74175085
O        3.13933000       1.37281000      -4.61426000      -0.01836296      -0.09147949       0.10764108
O        6.27867000       1.37281000      -4.61445000       0.00568922      -0.07554766       0.11611706
O        3.13933000       1.37281000      -9.84882000       0.00292380      -0.14066557       0.10413716
O        6.27867000       1.37281000      -9.84900000      -0.00106340      -0.14611680       0.09603657
O        0.00000000       3.36856000      -1.99680000      -0.05748697      -0.37747498      -0.01681101
O        3.13934000       3.36856000      -1.99698000      -0.02465286      -0.43618697      -0.00739992
O        0.00000000       3.36856000      -7.23136000       0.04147584      -0.48582244       0.06631553
O        3.13934000       3.36856000      -7.23154000       0.05867847      -0.47322899       0.06227783
O        1.56967000       4.36645000      -4.61417000      -0.03625517       0.16170557       0.04969068
O        4.70900000       4.36645000      -4.61435000      -0.30912921       0.84023938      -0.03332860
O        1.56967000       4.36645000      -9.84873000      -0.07562689       0.71126045      -0.31587703
O        4.70900000       4.36645000      -9.84891000       0.16155970       0.59589701      -0.07536159
O        1.52627000       6.26566000      -2.25586000      -0.31803614       0.68520032       0.19973647
O        4.60620000       6.33784000      -1.97557000      -0.41065195      -0.69332601      -0.19242432
O        1.67289000       6.27373000      -7.11318000      -0.66950455      -0.05347154      -0.23354693
O        4.83257000       6.28535000      -7.23369000      -0.31954827      -0.10590276      -0.68364723
O        2.94197000       7.63159000      -4.89243000       0.14753293      -0.16265566       0.58056290
O        6.04625000       7.29941000      -4.85266000       0.40920224       0.69694473       0.55466577
O        3.22186000       7.37303000      -9.92842000      -0.91001144      -0.26224673       0.62041730
O        0.11381000       7.58739000      -9.98746000       0.10635330      -0.69509324       0.44189015
O        6.19541000       9.27386000      -2.28811000      -0.05012368      -0.39582451      -0.00913777
O        2.98221000       8.99864000      -2.15695000       0.07800304       2.41711438      -1.18540721
O        6.11620000       9.16157000      -7.38846000      -1.60127216       2.01704302       1.39058164
O        3.05826000       9.37533000      -7.35888000       0.37399996      -0.02254119      -0.47624678
O        1.10516000      10.69675000      -4.87700000       1.30458151      -1.17356666       0.57754064
O        4.50503000      10.59932000      -4.90700000       2.77671551       0.19762868       1.28120105
O        1.62225000      10.74084000     -10.03927000      -0.24121042      -2.44571607       0.62684795
O        4.70581000      10.25963000     -10.25541000      -0.24664780       1.14902719      -0.06956658
Zn       1.56967000       0.37493000      -0.00603000      -0.00553971       0.99572297      -1.39031886
Zn       4.70901000       0.37493000      -0.00622000       0.00303318       0.99435942      -1.39079435
Zn       1.56967000       0.37493000      -5.24059000       0.00472915       0.97556209      -1.42045956
Zn       4.70901000       0.37493000      -5.24077000      -0.00602713       0.98352388      -1.42210680
Zn       3.13933000       1.37281000      -2.62340000       0.00102681      -0.20272399       0.69547158
Zn       6.27867000       1.37281000      -2.62359000      -0.00439928      -0.22972052       0.69374259
Zn       3.13933000       1.37281000      -7.85796000       0.00335414      -0.18516038       0.68113274
Zn       6.27867000       1.37281000      -7.85814000      -0.00157426      -0.16334950       0.68148661
Zn       0.00000000       3.36856000      -0.00594000      -0.01489666      -0.43188377      -0.15629862
Zn       3.13934000       3.36856000      -0.00613000       0.01224459      -0.31878817      -0.20981949
Zn       0.00000000       3.36856000      -5.24050000      -0.09147486      -0.40137555      -0.38706180
Zn       3.13934000       3.36856000      -5.24068000       0.06687195      -0.53030578      -0.32080647
Zn       1.56967000       4.36645000      -2.62331000       0.08766141      -0.64144025       0.17652884
Zn       4.70900000       4.36645000      -2.62350000      -0.12065145       0.20486111       0.20993941
Zn       1.56967000       4.36645000      -7.85787000      -0.00959354       0.57159332       0.16415320
Zn       4.70900000       4.36645000      -7.85805000       0.06421187       0.20019706       0.05446029
Zn       1.50416000       6.33032000      -0.20855000       0.65058940       0.42179506       0.59853350
Zn       4.83141000       6.38800000     -10.37962000      -0.01789193      -0.05277034      -0.19295574
Zn       1.49568000       6.30460000      -4.95823000      -0.21775430      -0.22743041      -1.57940132
Zn       4.36462000       6.37760000      -5.34100000       0.60950528      -0.84546976      -0.04087149
Zn       3.13830000       7.32172000      -2.95954000      -0.08865527      -1.32615323       0.51801781
Zn       6.04481000       7.10634000      -2.90278000       1.04483093       0.79815206       0.75273541
Zn       3.20230000       7.30678000      -7.72061000      -0.09227383       0.52150905      -0.90826913
Zn       0.12785000       7.41522000      -7.75943000       0.27256619      -3.19140842      -0.88545182
Zn       0.10294000       9.68888000      -0.32228000       1.63842139      -0.26855771      -0.11623935
Zn       3.27639000       9.18960000      -0.29746000      -1.51745663       0.11192573       0.94507329
Zn       6.10499000       9.25620000      -5.28423000      -0.17909570       0.70151104      -0.90684533
Zn       2.94767000      10.05132000      -5.44561000      -3.23700091      -0.88804153      -1.62537515
Zn       1.53329000       9.99155000      -3.11227000       0.07383098      -0.11060111      -0.02546826
Zn       4.65598000       9.95996000      -3.15644000      -0.49819094      -0.05361542       0.68540442
Zn       1.33914000       9.67917000      -8.28750000       2.20282545       2.00132898      -2.01538731
Zn       4.65753000      10.07064000      -8.46403000      -0.80725763      -0.73330641       1.65442767
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.69790458 magmom=9.28e-05 free_energy=-277.69856151 stress="-0.009090404379217366 -0.0012127380557018798 -0.0011376453359367357 -0.0012127380557018798 0.02074967196400623 -0.000502068467082203 -0.0011376453359367357 -0.000502068467082203 0.007856195438499811" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00262202       0.04015647       0.69661965
O        4.70901000       0.37493000      -1.99708000      -0.00309776       0.05096727       0.69388973
O        1.56967000       0.37493000      -7.23145000       0.00268922       0.00736946       0.75687517
O        4.70901000       0.37493000      -7.23163000      -0.00538418       0.00780357       0.75842805
O        3.13933000       1.37281000      -4.61426000      -0.01237223      -0.03475695       0.11084022
O        6.27867000       1.37281000      -4.61445000      -0.00383815      -0.02305442       0.11741863
O        3.13933000       1.37281000      -9.84882000      -0.00174903      -0.15534502       0.09617394
O        6.27867000       1.37281000      -9.84900000       0.00249498      -0.17561795       0.09035580
O        0.00000000       3.36856000      -1.99680000      -0.04911195      -0.38590274      -0.10651684
O        3.13934000       3.36856000      -1.99698000      -0.12513840      -0.41530105      -0.09709824
O        0.00000000       3.36856000      -7.23136000      -0.03338590      -0.61695959       0.15095174
O        3.13934000       3.36856000      -7.23154000      -0.01690198      -0.52580801       0.14382120
O        1.56967000       4.36645000      -4.61417000      -0.09909704       0.32816188       0.19302062
O        4.70900000       4.36645000      -4.61435000      -0.25117232       0.90051234      -0.06314792
O        1.56967000       4.36645000      -9.84873000      -0.12967673       0.51631076      -0.32964684
O        4.70900000       4.36645000      -9.84891000       0.18555376       0.49175472      -0.25614544
O        1.42907000       6.27171000      -2.18575000       0.27368173       0.50170279      -0.03625726
O        4.56630000       6.18573000      -2.03659000      -0.05490470       0.77110786       0.44654619
O        1.48827000       6.25261000      -7.12093000       1.68850741      -0.47286619       0.44050702
O        4.73861000       6.23112000      -7.30176000      -0.26965290       0.34541303       0.69882993
O        2.83120000       7.58529000      -4.95445000       1.66183277       0.13055576       1.23857864
O        6.00153000       7.48486000      -4.86493000       0.37091665      -1.61772976       1.13848607
O        3.11864000       7.25004000      -9.84005000      -0.05670289       0.71264529      -0.33968629
O        0.01723000       7.56887000      -9.74542000       0.37962609      -0.85116571      -0.98321700
O        6.22346000       9.14150000      -2.22462000       0.06595877      -0.19516796       0.11041617
O        3.07175000       9.20385000      -2.24521000       0.24602071      -1.04627562       0.30164908
O        6.12943000       9.28531000      -7.26082000       0.57044504      -0.24433557      -1.11725214
O        3.09595000       9.32684000      -7.43336000      -0.99371332       0.34506534       1.23880577
O        1.38273000      10.74867000      -4.71856000      -0.63243538      -0.75810483      -0.31609673
O        4.70635000      10.49265000      -4.78470000      -0.88412065       0.20259146      -0.97250389
O        1.58071000      10.45281000      -9.99751000       2.85201793       0.68857614      -0.26749996
O        4.72797000      10.36719000     -10.13227000      -0.13102600      -0.53148647      -0.13871297
Zn       1.56967000       0.37493000      -0.00603000      -0.00814151       0.99994957      -1.37701026
Zn       4.70901000       0.37493000      -0.00622000       0.00598617       1.00302058      -1.37540916
Zn       1.56967000       0.37493000      -5.24059000       0.00200281       0.96218076      -1.44093945
Zn       4.70901000       0.37493000      -5.24077000      -0.00278362       0.96523593      -1.44238910
Zn       3.13933000       1.37281000      -2.62340000      -0.00574986      -0.22559376       0.71092218
Zn       6.27867000       1.37281000      -2.62359000       0.00026364      -0.23702183       0.71154453
Zn       3.13933000       1.37281000      -7.85796000       0.00166544      -0.16509630       0.67283916
Zn       6.27867000       1.37281000      -7.85814000      -0.00422848      -0.13590491       0.67412015
Zn       0.00000000       3.36856000      -0.00594000      -0.05846758      -0.38636655      -0.08505406
Zn       3.13934000       3.36856000      -0.00613000       0.06106317      -0.27072335      -0.12432287
Zn       0.00000000       3.36856000      -5.24050000      -0.02437798      -0.51596880      -0.50057827
Zn       3.13934000       3.36856000      -5.24068000       0.00889245      -0.63654529      -0.44159840
Zn       1.56967000       4.36645000      -2.62331000       0.03483111      -0.71226836       0.23610424
Zn       4.70900000       4.36645000      -2.62350000       0.04707220      -1.07829800       0.05896679
Zn       1.56967000       4.36645000      -7.85787000       0.00341088       0.61067163       0.11720085
Zn       4.70900000       4.36645000      -7.85805000      -0.00715236      -0.16731969      -0.19510705
Zn       1.52225000       6.31923000      -0.17384000       0.11082535       0.47970837       1.11270566
Zn       4.82876000       6.41138000     -10.42873000      -0.44995665      -0.09385031       0.46120219
Zn       1.48311000       6.30982000      -4.98294000      -1.46953869      -0.72180441      -1.82869438
Zn       4.41300000       6.32990000      -5.28901000       0.57024811      -0.30818793      -0.67260177
Zn       3.14491000       7.09030000      -2.98025000      -0.87420284       1.21863948       0.50123187
Zn       6.02444000       7.08263000      -2.90435000       0.90680498       1.27144969       0.35815039
Zn       3.26581000       7.42336000      -7.61625000      -1.15314272      -1.19472036      -0.87263169
Zn       0.10497000       7.28427000      -7.76226000      -0.93971544       0.30187184      -0.63262088
Zn       0.21150000       9.70257000      -0.32098000      -2.93798939      -1.27777682      -1.27882385
Zn       3.25194000       9.22180000      -0.31342000      -0.19824308       0.31310826       1.12974432
Zn       6.12036000       9.31271000      -5.36567000       0.64318843       1.66268136       0.30894630
Zn       2.92463000      10.04045000      -5.48400000       0.88493990      -0.19217192      -0.53274315
Zn       1.55422000       9.94762000      -3.05401000      -0.75799003       0.05618906      -0.02031108
Zn       4.64267000       9.89546000      -3.07991000       0.34130375      -0.04712083       0.89694055
Zn       1.40266000       9.63009000      -8.40535000      -0.12644267       0.08771678       1.31438407
Zn       4.62113000       9.94065000      -8.31183000       0.85198300       0.44349982      -0.84259988
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.56011357 magmom=9.62e-05 free_energy=-276.56037511 stress="-0.013704238768030836 0.005224822532874149 0.0018232049026788548 0.005224822532874149 0.016957856841297383 -0.0020819940739956653 0.0018232049026788548 -0.0020819940739956653 3.5314851849322405e-05" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00279695       0.03543320       0.69552078
O        4.70901000       0.37493000      -1.99708000      -0.00236856       0.05139116       0.69255319
O        1.56967000       0.37493000      -7.23145000      -0.00767705       0.02832869       0.75351515
O        4.70901000       0.37493000      -7.23163000       0.00703346       0.01681299       0.75494188
O        3.13933000       1.37281000      -4.61426000      -0.00322676      -0.04259586       0.10688302
O        6.27867000       1.37281000      -4.61445000      -0.00542516      -0.03835775       0.10149379
O        3.13933000       1.37281000      -9.84882000      -0.00251017      -0.18242134       0.09824810
O        6.27867000       1.37281000      -9.84900000       0.00545453      -0.19602757       0.10543189
O        0.00000000       3.36856000      -1.99680000      -0.00938731      -0.40173054      -0.12157642
O        3.13934000       3.36856000      -1.99698000      -0.18816059      -0.42937183      -0.10614018
O        0.00000000       3.36856000      -7.23136000      -0.09393890      -0.43749018       0.15222923
O        3.13934000       3.36856000      -7.23154000       0.02768322      -0.58480713       0.15731402
O        1.56967000       4.36645000      -4.61417000      -0.05835835       0.17562157       0.31494935
O        4.70900000       4.36645000      -4.61435000      -0.08741657       0.37434242       0.01376029
O        1.56967000       4.36645000      -9.84873000      -0.10190479       0.33439907      -0.13569305
O        4.70900000       4.36645000      -9.84891000       0.11656049       0.45564051      -0.08191227
O        1.38599000       6.38488000      -2.09620000       0.65601501      -1.15257153       0.30404625
O        4.51764000       6.16444000      -1.99212000       0.92165669       0.62406752       0.69343787
O        1.58965000       6.17946000      -7.06103000       0.02094482       0.91648418      -0.56101068
O        4.59432000       6.23405000      -7.24579000       1.19269617      -0.05601467       0.35959414
O        3.03089000       7.51883000      -4.75498000      -0.30781013      -0.78021629      -0.51609349
O        6.05845000       7.41343000      -4.68278000       0.40354316      -0.02293838      -1.84578439
O        3.00301000       7.28051000      -9.77537000       1.52765263       0.82624958       0.25858053
O        0.00025000       7.35774000      -9.68667000       0.31727665       0.23723831      -0.82245621
O        6.27049000       8.97084000      -2.13503000      -0.00478718       0.99018906      -0.10588507
O        3.12879000       9.22734000      -2.29244000      -0.71983724      -1.40877448       1.99308118
O        6.21722000       9.42825000      -7.31820000       1.02865962      -1.12003135      -0.59635994
O        2.96803000       9.35309000      -7.27972000       0.63111109      -0.13938370      -0.85123805
O        1.55299000      10.64148000      -4.60582000      -1.57043404       0.40146289      -0.85840064
O        4.86649000      10.47003000      -4.70897000      -2.18308635       0.40949505       0.00095647
O        1.97812000      10.21316000     -10.12080000      -5.38557515       2.94584881       1.46950726
O        4.74782000      10.39090000     -10.02138000       1.02978529      -1.12481840       0.14270417
Zn       1.56967000       0.37493000      -0.00603000      -0.00127654       1.00217846      -1.38102021
Zn       4.70901000       0.37493000      -0.00622000       0.00206888       1.00713116      -1.37682331
Zn       1.56967000       0.37493000      -5.24059000       0.00454879       0.96944360      -1.42899366
Zn       4.70901000       0.37493000      -5.24077000      -0.00346715       0.96871517      -1.43263739
Zn       3.13933000       1.37281000      -2.62340000      -0.01050972      -0.22296037       0.71217452
Zn       6.27867000       1.37281000      -2.62359000       0.00598690      -0.22532484       0.71494954
Zn       3.13933000       1.37281000      -7.85796000       0.00654290      -0.15556187       0.66323082
Zn       6.27867000       1.37281000      -7.85814000      -0.00744306      -0.20072131       0.64372215
Zn       0.00000000       3.36856000      -0.00594000      -0.06860868      -0.32268867      -0.10533721
Zn       3.13934000       3.36856000      -0.00613000       0.07955843      -0.24778335      -0.10980132
Zn       0.00000000       3.36856000      -5.24050000       0.02378896      -0.60883248      -0.38387851
Zn       3.13934000       3.36856000      -5.24068000      -0.05964435      -0.62898274      -0.42899127
Zn       1.56967000       4.36645000      -2.62331000      -0.13097750       0.05698558       0.37322320
Zn       4.70900000       4.36645000      -2.62350000       0.17496038      -0.98813172       0.14418328
Zn       1.56967000       4.36645000      -7.85787000       0.17205858       0.09268967      -0.10129862
Zn       4.70900000       4.36645000      -7.85805000      -0.14823266      -0.30907691      -0.35776940
Zn       1.54841000       6.33169000      -0.07417000      -0.35619555      -0.20896633       0.08569245
Zn       4.79646000       6.42960000     -10.46269000      -1.24062475      -0.40416960       0.32669774
Zn       1.39629000       6.28395000      -5.11798000       0.25246631       0.54869292      -0.30678768
Zn       4.50222000       6.25327000      -5.26420000       0.19743455       0.23224258      -0.04569018
Zn       3.09981000       6.88627000      -2.97276000      -0.99052457       1.54255309       0.66046177
Zn       6.05492000       7.12488000      -2.87413000       0.02821226       0.10281552       1.76984220
Zn       3.26867000       7.49143000      -7.55062000      -1.64568733      -1.38331595      -1.05157463
Zn       0.03787000       7.11262000      -7.79903000       0.07093332      -0.03261113       0.26006564
Zn       0.21281000       9.66233000      -0.36628000      -1.04567218       0.24862739       1.09933625
Zn       3.22009000       9.26683000      -0.26720000       4.43927521      -3.07523746      -2.10189301
Zn       6.18434000       9.45641000      -5.44212000       1.24328057      -0.14796160       0.80572332
Zn       2.91095000      10.00027000      -5.57578000       2.01901864       0.19741414       1.72066401
Zn       1.53652000       9.89098000      -2.97840000      -0.55061706      -0.53721127       0.60488501
Zn       4.66621000       9.82898000      -2.96173000       1.31088098       0.60461545      -1.02326820
Zn       1.47811000       9.58900000      -8.47027000      -1.01467609       0.40473729       0.32324759
Zn       4.61436000       9.81056000      -8.17537000       0.09176995       1.01524157      -1.83853305
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.18334592 magmom=0.0001933 free_energy=-277.18345493 stress="-0.0143350154607374 -0.0004037115456578257 0.002012593729142 -0.0004037115456578257 0.016170883642693083 -0.0025040170839571896 0.002012593729142 -0.0025040170839571896 -0.000931248771596106" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00361901       0.03417189       0.69907351
O        4.70901000       0.37493000      -1.99708000      -0.00476958       0.03188266       0.69945643
O        1.56967000       0.37493000      -7.23145000      -0.01426676       0.03709605       0.74104139
O        4.70901000       0.37493000      -7.23163000       0.01477665       0.03735586       0.74109477
O        3.13933000       1.37281000      -4.61426000       0.00432553      -0.08836505       0.10347269
O        6.27867000       1.37281000      -4.61445000      -0.00957621      -0.08524942       0.08453925
O        3.13933000       1.37281000      -9.84882000      -0.00815068      -0.17933380       0.10325994
O        6.27867000       1.37281000      -9.84900000       0.00949590      -0.15417514       0.12341981
O        0.00000000       3.36856000      -1.99680000      -0.05660505      -0.46242646      -0.10249539
O        3.13934000       3.36856000      -1.99698000      -0.03052882      -0.40352709      -0.09840537
O        0.00000000       3.36856000      -7.23136000       0.02309850      -0.26744322       0.14241139
O        3.13934000       3.36856000      -7.23154000       0.03842339      -0.52850296       0.14621833
O        1.56967000       4.36645000      -4.61417000      -0.09983689       0.22462073       0.09518981
O        4.70900000       4.36645000      -4.61435000       0.08767370      -0.51424893       0.41410520
O        1.56967000       4.36645000      -9.84873000       0.13181731       0.18901345       0.12047650
O        4.70900000       4.36645000      -9.84891000      -0.07671486       0.35838118       0.13235077
O        1.45986000       6.28006000      -1.94983000      -0.49890721      -0.59696994      -0.05079071
O        4.63222000       6.27990000      -1.85714000      -0.21264243      -0.70362817      -1.69820482
O        1.74590000       6.25515000      -7.12621000      -1.08656684      -0.26036154      -1.06193383
O        4.65916000       6.24576000      -7.12896000      -0.13534241      -0.24901187      -0.92586144
O        3.21068000       7.31655000      -4.65251000      -1.20885732       0.23187405      -0.88403136
O        6.19013000       7.31358000      -4.75214000      -0.71441570       1.25611405       0.91399399
O        3.16158000       7.48051000      -9.66861000      -0.21547900      -0.53118178       0.08207070
O        0.04008000       7.17708000      -9.78054000      -0.43328444       0.85630189       0.81106093
O        0.01800000       8.97399000      -2.08479000      -0.92409657       0.33337055      -0.68530109
O        3.06642000       8.96341000      -2.02585000       0.34552429       0.45557867      -2.82270473
O        0.10391000       9.32238000      -7.45115000      -2.00264842      -1.05191400       2.27031036
O        2.94083000       9.34145000      -7.29559000       1.19768433       0.33141627      -0.07746004
O        1.40805000      10.57513000      -4.64258000       0.68514281      -0.35104893       0.73160710
O        4.59485000      10.50657000      -4.67472000       0.90439746      -0.82492570       0.28444809
O        1.68931000      10.44551000     -10.19946000       1.13697504      -0.77305164       0.56717348
O        4.91913000      10.17998000      -9.89425000      -1.47798622      -0.01074060      -0.52221633
Zn       1.56967000       0.37493000      -0.00603000       0.00528449       0.99937831      -1.38688990
Zn       4.70901000       0.37493000      -0.00622000      -0.00725137       1.00585699      -1.38758784
Zn       1.56967000       0.37493000      -5.24059000       0.00041159       0.97933336      -1.41111201
Zn       4.70901000       0.37493000      -5.24077000      -0.00229615       0.97458455      -1.41106875
Zn       3.13933000       1.37281000      -2.62340000      -0.00315902      -0.23308962       0.69973706
Zn       6.27867000       1.37281000      -2.62359000      -0.00109865      -0.19440729       0.71176200
Zn       3.13933000       1.37281000      -7.85796000       0.00361446      -0.17027063       0.64990907
Zn       6.27867000       1.37281000      -7.85814000      -0.00279643      -0.26582238       0.62307901
Zn       0.00000000       3.36856000      -0.00594000      -0.09578108      -0.24458126      -0.17441264
Zn       3.13934000       3.36856000      -0.00613000       0.09226042      -0.28816016      -0.09957164
Zn       0.00000000       3.36856000      -5.24050000       0.07369856      -0.66526203      -0.23148783
Zn       3.13934000       3.36856000      -5.24068000      -0.12767516      -0.55811711      -0.35935894
Zn       1.56967000       4.36645000      -2.62331000      -0.23108868      -0.12962933       0.28693281
Zn       4.70900000       4.36645000      -2.62350000       0.13473198      -0.06062645       0.45974684
Zn       1.56967000       4.36645000      -7.85787000       0.29421308       0.04615333      -0.09966748
Zn       4.70900000       4.36645000      -7.85805000      -0.27512253      -0.15474827      -0.33564782
Zn       1.56943000       6.33788000     -10.42638000       1.14916033      -0.24523312      -0.11536436
Zn       4.69772000       6.42734000      -0.00149000      -0.48637654      -0.35674437       1.31293978
Zn       1.31559000       6.27422000      -5.28209000       1.95741738      -0.40095148       0.60271617
Zn       4.61101000       6.18327000      -5.23996000       0.15632377       0.48243818       0.58334193
Zn       3.00191000       6.75358000      -2.91809000       0.37546987       1.32193870       1.00482368
Zn       6.09668000       7.17933000      -2.76476000       0.51550151      -0.81265031      -0.19590142
Zn       3.18635000       7.47703000      -7.54114000       0.03008940      -1.59455965      -0.88476084
Zn       6.24489000       6.93906000      -7.83584000       1.12350731       0.93976074      -0.63778957
Zn       0.14188000       9.62541000      -0.36032000       0.04841377       0.03109740       1.40942491
Zn       3.34996000       9.21105000      -0.26572000      -0.07574618       1.03227415       2.30647507
Zn       0.03060000       9.61278000      -5.47537000      -1.18396103      -0.19032438      -0.21741027
Zn       3.00768000       9.97359000      -5.56709000      -0.03872892       0.48661700       2.03361127
Zn       1.49747000       9.80770000      -2.87686000       1.79957204       0.26618847      -0.91311509
Zn       4.74634000       9.78436000      -2.88341000      -1.59035714      -0.11608325      -1.05202727
Zn       1.52285000       9.56002000      -8.50982000       0.35758041       1.40756405      -2.35569261
Zn       4.62986000       9.72614000      -8.12735000       0.63190998       0.36700479      -0.49300264
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.6308564 magmom=7.89e-05 free_energy=-276.63108934 stress="-0.018134590857712258 -0.0025873310508863472 -0.0011183895188192727 -0.0025873310508863472 0.011702282536514716 0.0003381023683453314 -0.0011183895188192727 0.0003381023683453314 0.001623244644963927" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00781889       0.02125199       0.72088606
O        4.70901000       0.37493000      -1.99708000      -0.00856053       0.00414429       0.72274651
O        1.56967000       0.37493000      -7.23145000      -0.01007845       0.02650662       0.73273491
O        4.70901000       0.37493000      -7.23163000       0.01261265       0.03978525       0.72953700
O        3.13933000       1.37281000      -4.61426000       0.00852467      -0.07830238       0.09841278
O        6.27867000       1.37281000      -4.61445000      -0.00979804      -0.11116493       0.07495844
O        3.13933000       1.37281000      -9.84882000      -0.00206135      -0.14640360       0.10983201
O        6.27867000       1.37281000      -9.84900000       0.00640412      -0.11101560       0.13263428
O        0.00000000       3.36856000      -1.99680000      -0.11759444      -0.66494046      -0.06270196
O        3.13934000       3.36856000      -1.99698000       0.04296481      -0.50230829      -0.06336243
O        0.00000000       3.36856000      -7.23136000       0.06804848      -0.33676946       0.09658923
O        3.13934000       3.36856000      -7.23154000      -0.03410608      -0.53832948       0.11144816
O        1.56967000       4.36645000      -4.61417000      -0.21947838       0.23039292      -0.11584947
O        4.70900000       4.36645000      -4.61435000       0.13703104      -1.11371181       0.46608720
O        1.56967000       4.36645000      -9.84873000       0.22523669       0.09607485       0.23176661
O        4.70900000       4.36645000      -9.84891000      -0.18167611       0.51376312       0.01941546
O        1.44508000       6.08840000      -1.81830000      -0.34976379       1.21404321      -0.09761357
O        4.68628000       6.24831000      -1.97254000      -0.91145346      -0.48093881       0.53390566
O        1.65057000       6.26325000      -7.36624000      -0.12574710      -0.88259626       0.88489264
O        4.68032000       6.19577000      -7.16186000      -1.05729836      -0.08293828       0.11657691
O        3.10942000       7.15429000      -4.73499000      -0.85795927      -0.23614226       0.19347484
O        6.21250000       7.42554000      -4.69844000       0.09870323      -0.45191638       0.69207000
O        3.27262000       7.55642000      -9.57219000      -1.22334951      -1.01665521      -0.72628203
O        0.01355000       7.19015000      -9.75965000      -0.03912779       0.68129853      -0.79692679
O        6.20052000       9.05701000      -2.11919000       1.13595479      -0.29224857       1.15224928
O        3.09383000       8.81740000      -2.16624000       0.23627393       0.59598124       0.96478609
O        6.23818000       9.02700000      -7.22549000       0.84405164       0.06863966      -1.36871672
O        3.06163000       9.35609000      -7.36843000      -1.72031788       0.15950138       1.49558955
O        1.43074000      10.49303000      -4.53081000       0.92916678       0.35409005      -0.10082923
O        4.57530000      10.42326000      -4.55934000       1.70166859       0.41457918      -0.61256034
O        1.47513000      10.63164000     -10.10725000       1.22182123      -0.29311404      -0.66816002
O        4.81979000      10.00744000      -9.87927000       0.41726694       1.99340316       0.01092020
Zn       1.56967000       0.37493000      -0.00603000       0.00841575       0.99569168      -1.40733489
Zn       4.70901000       0.37493000      -0.00622000      -0.00782695       0.99891235      -1.41138400
Zn       1.56967000       0.37493000      -5.24059000      -0.00454988       0.98968423      -1.40086573
Zn       4.70901000       0.37493000      -5.24077000       0.00572413       0.98418972      -1.39700418
Zn       3.13933000       1.37281000      -2.62340000       0.00489577      -0.20165017       0.70652153
Zn       6.27867000       1.37281000      -2.62359000      -0.00593766      -0.13087913       0.72265965
Zn       3.13933000       1.37281000      -7.85796000      -0.00324743      -0.17768174       0.66687289
Zn       6.27867000       1.37281000      -7.85814000       0.00577158      -0.26045674       0.64810680
Zn       0.00000000       3.36856000      -0.00594000      -0.03378449      -0.26457398      -0.32686323
Zn       3.13934000       3.36856000      -0.00613000       0.02871167      -0.41530671      -0.19915049
Zn       0.00000000       3.36856000      -5.24050000       0.07398245      -0.69377901      -0.18422288
Zn       3.13934000       3.36856000      -5.24068000      -0.10331585      -0.51224527      -0.31953676
Zn       1.56967000       4.36645000      -2.62331000      -0.23859804      -1.08734859      -0.10710030
Zn       4.70900000       4.36645000      -2.62350000       0.20136736      -0.35573500       0.34106102
Zn       1.56967000       4.36645000      -7.85787000       0.28103558      -0.67589930      -0.18381463
Zn       4.70900000       4.36645000      -7.85805000      -0.28476256      -0.45436253      -0.22967514
Zn       1.63512000       6.33099000     -10.32859000       0.17748191      -0.04710475      -0.00556746
Zn       4.58739000       6.40194000     -10.42706000       0.82878109      -0.74611082      -0.18168842
Zn       1.33446000       6.25754000      -5.39480000       1.03764391       0.50874951       0.91961369
Zn       4.71499000       6.15323000      -5.19458000      -0.07206659       1.65238029       0.01970484
Zn       2.93217000       6.71075000      -2.82698000       0.75321403       1.62436661      -0.67007497
Zn       6.16273000       7.18897000      -2.67125000       0.86491335      -0.57781852      -0.83854539
Zn       3.11558000       7.39282000      -7.57581000       1.08781884      -0.22703991       0.14259657
Zn       6.23665000       6.83706000      -7.89646000      -0.16517479       1.78218082      -0.27895670
Zn       0.08255000       9.58825000      -0.29384000       0.63969474      -0.44764398      -0.01002167
Zn       3.48423000       9.17466000      -0.20500000      -2.72933207      -0.51539560      -1.92967610
Zn       0.07943000       9.73411000      -5.51339000      -1.32603139      -0.55721201       0.69645527
Zn       3.07886000       9.96965000      -5.45652000      -1.22515280      -0.47876091      -0.29715385
Zn       1.54503000       9.74225000      -2.82894000       1.05889072      -0.03167741      -0.42284406
Zn       4.73236000       9.74497000      -2.87558000      -2.21847564       0.17887745      -0.98714858
Zn       1.57084000       9.59480000      -8.63324000      -0.51638502      -0.07275315       1.88791542
Zn       4.68577000       9.67486000      -8.11440000       1.65112033       0.14244294       0.35861047
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.37457446 magmom=-0.0003731 free_energy=-276.3758338 stress="-0.011422385093137916 0.00135037108388194 -0.0007608351752076697 0.00135037108388194 0.012353731956291447 -0.0010737220776202705 -0.0007608351752076697 -0.0010737220776202705 0.005086318502095572" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00197310       0.00672150       0.74155778
O        4.70901000       0.37493000      -1.99708000      -0.00934339       0.01179544       0.74037542
O        1.56967000       0.37493000      -7.23145000      -0.01545308       0.03215633       0.71638586
O        4.70901000       0.37493000      -7.23163000       0.00993394       0.03199441       0.71601344
O        3.13933000       1.37281000      -4.61426000       0.01221913      -0.11789343       0.10610135
O        6.27867000       1.37281000      -4.61445000      -0.01618913      -0.14444941       0.08362549
O        3.13933000       1.37281000      -9.84882000       0.00286096      -0.10049850       0.10149371
O        6.27867000       1.37281000      -9.84900000      -0.00201559      -0.07956428       0.12538775
O        0.00000000       3.36856000      -1.99680000      -0.07892059      -0.67953409       0.00700413
O        3.13934000       3.36856000      -1.99698000      -0.10987231      -0.58383978       0.02827772
O        0.00000000       3.36856000      -7.23136000      -0.08474009      -0.39726067       0.01137687
O        3.13934000       3.36856000      -7.23154000      -0.06053103      -0.68976256       0.03433248
O        1.56967000       4.36645000      -4.61417000      -0.36467635       0.01894700      -0.00500486
O        4.70900000       4.36645000      -4.61435000       0.15481403      -0.55894461       0.15960928
O        1.56967000       4.36645000      -9.84873000       0.13800092       0.04866620       0.18217471
O        4.70900000       4.36645000      -9.84891000      -0.12899074       0.55446408       0.09310291
O        1.35899000       6.13352000      -1.72720000       0.68082570       0.17227897      -0.41572102
O        4.56776000       6.15107000      -2.00411000       0.37299000       1.08384472       0.98319170
O        1.53808000       6.12109000      -7.40620000       0.51372798       1.60713829       0.96459147
O        4.51430000       6.14506000      -7.18268000       1.32924625       0.45010437       0.43929201
O        2.88171000       6.99040000      -4.75240000       2.83580814       1.17028747       1.38117122
O        6.21789000       7.46604000      -4.50071000      -0.07936191      -0.80180368      -1.05716591
O        3.11738000       7.43156000      -9.62548000       0.17889069       0.67811852      -0.07355040
O        6.23674000       7.36126000      -9.87181000      -0.05606431      -0.15780050      -0.09228550
O        6.26767000       9.09477000      -1.99444000      -0.29472616      -0.07514329      -1.39171298
O        3.17961000       8.79784000      -2.15146000      -0.06829860      -0.21628708       1.11350348
O        6.26190000       8.76999000      -7.22237000       0.63278229       1.33788266      -0.14283332
O        2.91942000       9.40393000      -7.17891000       0.81724908      -0.92007663      -1.33038393
O        1.64851000      10.51684000      -4.43942000      -1.43190630       0.34223700      -0.42729249
O        4.91527000      10.43972000      -4.60391000      -2.35925085       0.44652621       0.24640381
O        1.57082000      10.70575000     -10.13988000       0.20226550      -1.46590441      -0.41225700
O        4.73654000      10.25838000      -9.85209000      -0.19382403      -0.17672734       0.03726266
Zn       1.56967000       0.37493000      -0.00603000       0.00797525       0.98301132      -1.42213857
Zn       4.70901000       0.37493000      -0.00622000      -0.00850415       0.98180139      -1.42056416
Zn       1.56967000       0.37493000      -5.24059000      -0.00689180       0.99799004      -1.39274309
Zn       4.70901000       0.37493000      -5.24077000       0.00686534       0.98944635      -1.39158007
Zn       3.13933000       1.37281000      -2.62340000      -0.00583400      -0.17786068       0.69352905
Zn       6.27867000       1.37281000      -2.62359000      -0.00027599      -0.12304301       0.70050116
Zn       3.13933000       1.37281000      -7.85796000      -0.00387505      -0.15253330       0.70837711
Zn       6.27867000       1.37281000      -7.85814000      -0.00031110      -0.24825808       0.68525844
Zn       0.00000000       3.36856000      -0.00594000       0.04558584      -0.35017515      -0.42988860
Zn       3.13934000       3.36856000      -0.00613000      -0.04383201      -0.56531577      -0.31968773
Zn       0.00000000       3.36856000      -5.24050000       0.09157296      -0.63206582      -0.13853446
Zn       3.13934000       3.36856000      -5.24068000      -0.08804908      -0.40493889      -0.29162450
Zn       1.56967000       4.36645000      -2.62331000      -0.22399194      -0.45936252       0.07482456
Zn       4.70900000       4.36645000      -2.62350000       0.25127077      -0.96304158       0.03781136
Zn       1.56967000       4.36645000      -7.85787000       0.33013779      -2.62050703      -0.44836286
Zn       4.70900000       4.36645000      -7.85805000      -0.18481664      -1.01395855      -0.12298444
Zn       1.70857000       6.31836000     -10.23925000      -1.68247839      -0.42061388      -0.76669432
Zn       4.52893000       6.33345000     -10.38996000       1.49261568      -0.61620114      -0.82205332
Zn       1.40818000       6.25699000      -5.45527000      -1.68234773      -0.43006790       0.61883132
Zn       4.80828000       6.21447000      -5.14690000      -0.81244730       1.25900657      -0.04367171
Zn       2.90519000       6.76091000      -2.77245000       0.14838471       0.77155292      -0.81254455
Zn       6.26750000       7.16107000      -2.62023000      -0.67381580      -0.21490564       0.41409712
Zn       3.09984000       7.29454000      -7.60580000      -0.37182443       1.12639741       0.26573486
Zn       6.21335000       6.84286000      -7.97762000      -1.46191398       1.33420388      -0.27970513
Zn       0.05950000       9.52901000      -0.21597000       0.22910762       0.44862728       1.35117331
Zn       3.47488000       9.12097000      -0.22738000      -0.92683018       0.68132636       0.11053601
Zn       0.05275000       9.80886000      -5.52310000       1.65234623      -1.41661117      -0.08396651
Zn       3.09193000       9.94064000      -5.35878000       1.61365877      -0.10468569      -0.32364315
Zn       1.64867000       9.67829000      -2.80508000      -0.93586140       0.16040932       0.07906247
Zn       4.61084000       9.70577000      -2.91287000       1.25445653       0.03581148      -0.72820326
Zn       1.58771000       9.63527000      -8.66054000       0.20115399       0.23661185       1.86836443
Zn       4.81238000       9.63216000      -8.08527000      -0.74065375       0.08027675      -0.03353859
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.09060991 magmom=-0.0007081 free_energy=-276.09081546 stress="-0.009248587794647215 -0.0018624801106572233 -0.0017870391708564369 -0.0018624801106572233 0.016896668125442167 -0.000651800810499007 -0.0017870391708564369 -0.000651800810499007 0.005386251888815479" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00356341       0.02069829       0.76095308
O        4.70901000       0.37493000      -1.99708000      -0.00181672       0.02572481       0.75971097
O        1.56967000       0.37493000      -7.23145000      -0.00845370       0.05151363       0.68871817
O        4.70901000       0.37493000      -7.23163000       0.00470469       0.05763221       0.68751415
O        3.13933000       1.37281000      -4.61426000      -0.00396328      -0.16122545       0.10070226
O        6.27867000       1.37281000      -4.61445000       0.00402471      -0.19921373       0.09189575
O        3.13933000       1.37281000      -9.84882000      -0.00043600      -0.01719744       0.10197792
O        6.27867000       1.37281000      -9.84900000      -0.00312536       0.00630258       0.11143955
O        0.00000000       3.36856000      -1.99680000      -0.01632172      -0.50959053       0.14671081
O        3.13934000       3.36856000      -1.99698000      -0.14276948      -0.55689149       0.16588221
O        0.00000000       3.36856000      -7.23136000      -0.00330528      -0.34745156      -0.10887993
O        3.13934000       3.36856000      -7.23154000      -0.08472120      -0.48021780      -0.10062006
O        1.56967000       4.36645000      -4.61417000      -0.22504523       0.15284832       0.06105141
O        4.70900000       4.36645000      -4.61435000       0.20782757      -0.07386762       0.13159984
O        1.56967000       4.36645000      -9.84873000      -0.03854184      -0.14616930       0.41494310
O        4.70900000       4.36645000      -9.84891000      -0.01215143      -0.09659227       0.49641438
O        1.43494000       6.22456000      -1.68967000       0.71889747      -1.32686147       0.02202225
O        4.50288000       6.23001000      -1.82551000       0.97594704      -0.50619319      -1.04978617
O        1.52006000       6.22837000      -7.27219000      -0.97828958      -0.43718935      -1.70593636
O        4.59673000       6.18837000      -7.11415000       0.50753405       0.10248784      -0.19306448
O        3.11413000       7.00837000      -4.54814000      -0.58895540       0.61524047      -1.62764052
O        6.25987000       7.33390000      -4.47490000       1.72012764       0.64052311      -0.05700521
O        3.01451000       7.44424000      -9.68234000       1.32790890       0.00876282       0.83220074
O        6.15462000       7.51970000     -10.03472000       0.04055740      -1.33690627       1.21493397
O        0.02394000       9.12737000      -2.07290000      -0.94921599       0.08740972      -0.02775184
O        3.25576000       8.74268000      -1.97068000      -0.47452843       0.20702674      -2.76388159
O        0.17803000       8.78896000      -7.28918000      -0.03600562       1.30748628       0.46559525
O        2.91303000       9.25795000      -7.18363000       1.51793755      -0.23067798       0.00965135
O        1.60889000      10.60515000      -4.46391000      -0.25517389      -1.05027959       0.02039650
O        4.81055000      10.59058000      -4.70458000       0.47062365      -0.70241975       0.73262464
O        1.75515000      10.43687000     -10.29392000      -0.06239875      -1.19815217       0.45824677
O        4.71049000      10.57254000      -9.74779000       0.31485141      -2.47015297       0.16121969
Zn       1.56967000       0.37493000      -0.00603000       0.00423802       0.95237953      -1.44362054
Zn       4.70901000       0.37493000      -0.00622000      -0.00579930       0.95281834      -1.44218937
Zn       1.56967000       0.37493000      -5.24059000      -0.00587553       0.99208347      -1.37688931
Zn       4.70901000       0.37493000      -5.24077000       0.00398391       0.99630232      -1.37616355
Zn       3.13933000       1.37281000      -2.62340000      -0.00429335      -0.18209690       0.65976431
Zn       6.27867000       1.37281000      -2.62359000      -0.00261152      -0.17668473       0.65286695
Zn       3.13933000       1.37281000      -7.85796000      -0.00556687      -0.21736421       0.72605217
Zn       6.27867000       1.37281000      -7.85814000       0.00183358      -0.26743780       0.71508753
Zn       0.00000000       3.36856000      -0.00594000       0.03023546      -0.54712613      -0.48806986
Zn       3.13934000       3.36856000      -0.00613000      -0.02640406      -0.71792106      -0.46055923
Zn       0.00000000       3.36856000      -5.24050000      -0.10513821      -0.45104662      -0.05326641
Zn       3.13934000       3.36856000      -5.24068000       0.10082264      -0.24854777      -0.13547946
Zn       1.56967000       4.36645000      -2.62331000      -0.11364364       0.03134368       0.16461241
Zn       4.70900000       4.36645000      -2.62350000       0.00632632       0.32831811       0.10657299
Zn       1.56967000       4.36645000      -7.85787000       0.14819830      -0.88957278       0.13522245
Zn       4.70900000       4.36645000      -7.85805000      -0.15736853      -0.53639715       0.32678946
Zn       1.68550000       6.26928000     -10.18411000      -1.70820833       0.07469366      -1.17738943
Zn       4.54764000       6.21904000     -10.39456000       0.51241353       1.04102051      -0.10809217
Zn       1.43293000       6.25156000      -5.45721000       0.32138679       0.50458095       3.03231053
Zn       4.86497000       6.36441000      -5.09402000      -1.68363739      -1.02582656      -0.55168797
Zn       2.89032000       6.87554000      -2.74980000       0.68058529      -0.09250509       0.82844275
Zn       0.07102000       7.11935000      -2.54458000      -1.94511317       0.81064671       0.08715926
Zn       3.07090000       7.24289000      -7.62799000       0.47861310       1.41092337      -0.19749372
Zn       6.09844000       6.93928000      -8.09296000       0.37503637       0.76507906      -0.12276585
Zn       0.04363000       9.48161000      -0.05949000      -0.76384039       0.74012285      -0.82106694
Zn       3.37443000       9.09012000      -0.24575000       0.18940914       2.36961449       3.66646410
Zn       0.11085000       9.81580000      -5.52630000       0.55949401      -0.49715573       0.63745597
Zn       3.18610000       9.89693000      -5.26392000      -0.99280317      -0.14241501      -1.45902289
Zn       1.72886000       9.61158000      -2.77510000      -1.05583846       0.86664248      -0.58945128
Zn       4.52673000       9.65543000      -2.99066000       2.30316344       0.38835173      -0.58673253
Zn       1.61969000       9.69609000      -8.57231000       0.53468369       0.30345371       0.75732487
Zn       4.92775000       9.59191000      -8.05652000      -1.59644144       1.02731572      -1.10802384
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-275.36955264 magmom=0.0004469 free_energy=-275.36971573 stress="-0.01541446567711644 0.0014548310652767703 0.0019906241288226395 0.0014548310652767703 0.00992207482846825 0.0011029934447037463 0.0019906241288226395 0.0011029934447037463 0.0024698553571603833" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00112146       0.01195298       0.77145874
O        4.70901000       0.37493000      -1.99708000       0.00355948       0.00082162       0.77014564
O        1.56967000       0.37493000      -7.23145000       0.01199672       0.03891927       0.68331701
O        4.70901000       0.37493000      -7.23163000      -0.01120869       0.04200111       0.68117847
O        3.13933000       1.37281000      -4.61426000      -0.01383548      -0.17932313       0.08864768
O        6.27867000       1.37281000      -4.61445000       0.02112677      -0.20893342       0.10056038
O        3.13933000       1.37281000      -9.84882000       0.00286374       0.00839238       0.11708504
O        6.27867000       1.37281000      -9.84900000      -0.00520563       0.00072723       0.10310481
O        0.00000000       3.36856000      -1.99680000      -0.00615525      -0.56256306       0.20131143
O        3.13934000       3.36856000      -1.99698000       0.02568906      -0.66083628       0.20200404
O        0.00000000       3.36856000      -7.23136000       0.02336428      -0.51624043      -0.12801290
O        3.13934000       3.36856000      -7.23154000      -0.07456049      -0.25727473      -0.15228145
O        1.56967000       4.36645000      -4.61417000       0.07184404       0.13523883       0.01536378
O        4.70900000       4.36645000      -4.61435000       0.18441144       0.20780510       0.16412304
O        1.56967000       4.36645000      -9.84873000      -0.03513405      -0.82747425       0.57429243
O        4.70900000       4.36645000      -9.84891000       0.03292251      -0.89007480       0.72758280
O        1.64903000       6.07790000      -1.66750000      -1.06954549       0.39171982      -0.44456637
O        4.64899000       6.25377000      -1.83918000       0.31102238      -0.55133777      -1.16693112
O        1.33585000       6.32649000      -7.37833000       0.96324645      -0.69486883       0.31789324
O        4.81158000       6.25053000      -7.05728000      -1.38469497      -0.26619966      -0.26835082
O        3.29930000       7.22589000      -4.54304000      -2.12991022       0.79576451      -0.49345748
O        0.29077000       7.28881000      -4.47761000      -1.94906800       1.27214277       1.32785533
O        3.19649000       7.45955000      -9.58963000      -0.27742454      -1.68673884      -0.94701079
O        6.09215000       7.43964000     -10.00095000       1.09044176      -0.08752888      -1.05706195
O        6.17297000       9.17369000      -2.20323000       0.96356322      -0.57728707       1.34005415
O        3.25100000       8.76000000      -2.13493000       0.29925573       1.17637879       1.88897321
O        0.38540000       9.11797000      -7.27308000      -1.19171446      -0.07665056       0.07539731
O        3.24108000       9.08310000      -7.22387000       0.09764656       1.95964534       0.76786236
O        1.49626000      10.51772000      -4.45858000       1.96918486      -0.21126395       0.43307984
O        4.69773000      10.72403000      -4.58917000       1.51048563      -0.25937959      -0.94668993
O        1.80826000       9.94126000     -10.34015000      -4.02976217       2.71209193       1.74200695
O        4.73222000      10.42289000      -9.63979000      -0.08292508      -0.27953452      -1.94435883
Zn       1.56967000       0.37493000      -0.00603000      -0.00179017       0.95569083      -1.44961558
Zn       4.70901000       0.37493000      -0.00622000       0.00203204       0.95241964      -1.45206361
Zn       1.56967000       0.37493000      -5.24059000      -0.00608306       0.99797966      -1.36777814
Zn       4.70901000       0.37493000      -5.24077000       0.00505062       1.01071970      -1.36730462
Zn       3.13933000       1.37281000      -2.62340000       0.00984768      -0.14238985       0.66407266
Zn       6.27867000       1.37281000      -2.62359000      -0.00922614      -0.16366667       0.65094714
Zn       3.13933000       1.37281000      -7.85796000      -0.00597536      -0.26780605       0.71803693
Zn       6.27867000       1.37281000      -7.85814000       0.00462755      -0.20402825       0.74117153
Zn       0.00000000       3.36856000      -0.00594000       0.07687909      -0.71706567      -0.51211116
Zn       3.13934000       3.36856000      -0.00613000      -0.09784433      -0.75558803      -0.53774097
Zn       0.00000000       3.36856000      -5.24050000      -0.25377063      -0.32786564      -0.12486032
Zn       3.13934000       3.36856000      -5.24068000       0.23168778      -0.23013593      -0.06408653
Zn       1.56967000       4.36645000      -2.62331000      -0.03768105      -0.44284492      -0.05542868
Zn       4.70900000       4.36645000      -2.62350000      -0.03122656       0.30403061      -0.08941293
Zn       1.56967000       4.36645000      -7.85787000      -0.06965874      -0.03681808       0.46166222
Zn       4.70900000       4.36645000      -7.85805000       0.01766941       0.07054219       0.71969774
Zn       1.55624000       6.21624000     -10.18706000       0.32864679       1.80665783      -0.27906087
Zn       4.60156000       6.14028000     -10.40923000      -0.58606435       1.64199352      -0.31927270
Zn       1.47275000       6.25940000      -5.32860000       2.00587412      -0.81931856      -0.95145935
Zn       4.86456000       6.49489000      -5.06089000       1.28587158      -1.10527355      -0.51547976
Zn       2.91281000       7.00126000      -2.70028000       1.12128881      -1.18305810      -0.28391889
Zn       0.06601000       7.10922000      -2.44503000      -0.51154260       0.59763393      -0.09844617
Zn       3.05394000       7.24961000      -7.65934000       0.19540126      -1.10445493       0.52054033
Zn       5.97988000       7.09839000      -8.22979000       0.85057718       0.00808450       1.99950229
Zn       6.26437000       9.46514000     -10.38256000      -0.81790612      -0.03367949      -2.09498250
Zn       3.29710000       9.15460000      -0.11307000       4.41567955      -1.54686249      -0.80064190
Zn       0.23270000       9.77527000      -5.51137000      -1.40771131      -0.12069218       0.78956374
Zn       3.24250000       9.82333000      -5.24425000      -1.74003880      -0.38668449      -1.46930471
Zn       1.74663000       9.58323000      -2.77472000      -2.48478827       1.00363323      -0.65585637
Zn       4.56506000       9.61977000      -3.11953000       1.60839221       0.35405667       0.33721117
Zn       1.69425000       9.78345000      -8.41980000       1.53865580      -0.00329695      -0.16219221
Zn       4.97299000       9.59267000      -8.06927000      -0.95723263      -0.07200441       1.50403618
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.68086145 magmom=0.0002254 free_energy=-276.68132173 stress="-0.016620822969382328 0.00028224181661957255 0.003739376366014191 0.00028224181661957255 0.013393223619306978 -0.0017570123502328916 0.003739376366014191 -0.0017570123502328916 0.0034722237097818977" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00437188      -0.00610107       0.75313661
O        4.70901000       0.37493000      -1.99708000       0.00183371      -0.00593161       0.75218402
O        1.56967000       0.37493000      -7.23145000       0.01157577       0.04300866       0.70490400
O        4.70901000       0.37493000      -7.23163000      -0.01062634       0.03735064       0.70364489
O        3.13933000       1.37281000      -4.61426000      -0.02137902      -0.12213948       0.06954873
O        6.27867000       1.37281000      -4.61445000       0.03084914      -0.14289650       0.07961091
O        3.13933000       1.37281000      -9.84882000       0.01055621      -0.03463661       0.13594604
O        6.27867000       1.37281000      -9.84900000      -0.00917478      -0.07144007       0.12732568
O        0.00000000       3.36856000      -1.99680000       0.03308673      -0.72653774       0.12174749
O        3.13934000       3.36856000      -1.99698000       0.08595720      -0.77786670       0.11149118
O        0.00000000       3.36856000      -7.23136000      -0.03709097      -0.48587879      -0.05238317
O        3.13934000       3.36856000      -7.23154000      -0.05355036      -0.23934168      -0.08044220
O        1.56967000       4.36645000      -4.61417000       0.10048971       0.26874554      -0.06844881
O        4.70900000       4.36645000      -4.61435000       0.08683732       0.60340498      -0.11427616
O        1.56967000       4.36645000      -9.84873000      -0.00256057      -0.63926550       0.42440552
O        4.70900000       4.36645000      -9.84891000       0.13966246      -0.77669795       0.54268810
O        1.65811000       6.03748000      -1.72599000      -0.24706761       1.29245024      -0.30462459
O        4.77917000       6.16148000      -2.05939000      -1.68608932       0.39589580       0.95486749
O        1.32878000       6.29528000      -7.44287000       0.42469847       0.42669564       0.78763622
O        4.74757000       6.27646000      -7.07195000      -0.44447920       0.18902095      -0.21650565
O        3.11884000       7.53199000      -4.67797000       0.70169317      -0.92374517       0.25941826
O        0.29705000       7.44355000      -4.30753000      -0.97829127      -0.49153845      -1.35073001
O        3.28533000       7.19673000      -9.65079000      -1.24468355       0.88430196      -0.01062634
O        6.22374000       7.31988000     -10.11643000      -0.78843073       0.75418859       0.37967683
O        6.20495000       9.12023000      -2.06455000       0.22190282       0.09815286       0.83102413
O        3.28501000       8.97310000      -1.99643000      -0.04047199      -0.20423688      -0.08486933
O        0.34955000       9.40082000      -7.25433000       0.04788306      -0.77331952      -0.28589575
O        3.47976000       9.22014000      -7.11582000      -2.67380298      -0.41685283      -0.39807957
O        1.72822000      10.39365000      -4.43221000      -0.31630511       0.88082637      -0.63648311
O        4.93091000      10.75666000      -4.65058000      -0.17306477      -1.48294818      -0.92561729
O        1.55582000       9.91822000     -10.08306000       2.59960506       0.77862035       0.03041018
O        4.67657000      10.21722000      -9.81940000      -0.81297617       1.85866315       1.64636830
Zn       1.56967000       0.37493000      -0.00603000      -0.00583539       0.97470353      -1.44802187
Zn       4.70901000       0.37493000      -0.00622000       0.00653751       0.96750692      -1.44927156
Zn       1.56967000       0.37493000      -5.24059000      -0.00357161       0.99107391      -1.37402446
Zn       4.70901000       0.37493000      -5.24077000       0.00385518       1.00737711      -1.37587675
Zn       3.13933000       1.37281000      -2.62340000       0.01368834      -0.11286785       0.71386028
Zn       6.27867000       1.37281000      -2.62359000      -0.00946506      -0.11576388       0.71111395
Zn       3.13933000       1.37281000      -7.85796000      -0.00523895      -0.26985314       0.67935469
Zn       6.27867000       1.37281000      -7.85814000       0.00361259      -0.20708597       0.69705990
Zn       0.00000000       3.36856000      -0.00594000       0.15384646      -0.66410169      -0.47633421
Zn       3.13934000       3.36856000      -0.00613000      -0.19594656      -0.61550177      -0.48926768
Zn       0.00000000       3.36856000      -5.24050000      -0.32441874      -0.38075738      -0.19688485
Zn       3.13934000       3.36856000      -5.24068000       0.32618006      -0.36356790      -0.13556117
Zn       1.56967000       4.36645000      -2.62331000      -0.09153064      -0.81245350      -0.03955424
Zn       4.70900000       4.36645000      -2.62350000      -0.02358484      -0.93767302      -0.38614578
Zn       1.56967000       4.36645000      -7.85787000      -0.06678383      -0.17130307       0.19711484
Zn       4.70900000       4.36645000      -7.85805000       0.05364081       0.05529625       0.56613072
Zn       1.46136000       6.25027000     -10.20956000       1.88384359      -0.01278596      -0.44621179
Zn       4.62662000       6.14884000     -10.44267000       0.11693654       0.36429778      -1.56351004
Zn       1.58473000       6.24615000      -5.23504000      -0.01977998       0.81477498      -0.27755503
Zn       4.89856000       6.55527000      -5.05492000      -0.16411648      -0.15216342       0.07425187
Zn       2.98915000       7.06369000      -2.66262000       0.93176787       0.28632849      -0.27358758
Zn       0.04145000       7.13853000      -2.36348000       0.99322592       0.81515276      -0.13429987
Zn       3.05364000       7.22066000      -7.66284000       0.03084276      -0.11608178       0.21370037
Zn       5.92114000       7.23626000      -8.25496000       1.13477073      -0.79870881       1.52775063
Zn       6.15424000       9.43643000     -10.37146000       0.69450970      -1.46404128      -3.02698077
Zn       3.36581000       9.17265000      -0.01698000      -1.94091034      -1.29621073      -1.27807701
Zn       0.27427000       9.73923000      -5.44419000      -1.06905376       0.53409818       1.82630723
Zn       3.20604000       9.73793000      -5.29889000       1.27944084      -0.01975038       0.06692710
Zn       1.64896000       9.60123000      -2.79518000      -0.76770033      -0.14682959       1.08451329
Zn       4.68200000       9.60674000      -3.21440000       0.61812947       0.26228933       1.13630627
Zn       1.83292000       9.86003000      -8.28885000       1.21831738      -0.07542917       0.75070362
Zn       4.97090000       9.61026000      -8.03452000       0.26383279       1.47008007      -0.76098271
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.13020663 magmom=-6.21e-05 free_energy=-277.13156377 stress="-0.015312357165560259 0.0037445961088886214 -0.0002720406067231012 0.0037445961088886214 0.016958937283976128 -0.0009827583361026661 -0.0002720406067231012 -0.0009827583361026661 0.004029232006129645" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00341386       0.02562942       0.73623474
O        4.70901000       0.37493000      -1.99708000       0.00204768       0.03255057       0.73491755
O        1.56967000       0.37493000      -7.23145000       0.00457863       0.04562250       0.71282747
O        4.70901000       0.37493000      -7.23163000      -0.00553501       0.03863314       0.71288309
O        3.13933000       1.37281000      -4.61426000      -0.02525305      -0.10826338       0.08836504
O        6.27867000       1.37281000      -4.61445000       0.03219539      -0.10832013       0.09784460
O        3.13933000       1.37281000      -9.84882000       0.00441145      -0.04881392       0.11926935
O        6.27867000       1.37281000      -9.84900000      -0.00737594      -0.08843751       0.11183165
O        0.00000000       3.36856000      -1.99680000       0.03055539      -0.45659889       0.08152160
O        3.13934000       3.36856000      -1.99698000      -0.06485616      -0.56585635       0.09838307
O        0.00000000       3.36856000      -7.23136000      -0.05759568      -0.39469687      -0.03191557
O        3.13934000       3.36856000      -7.23154000      -0.05172990      -0.30244641      -0.04083199
O        1.56967000       4.36645000      -4.61417000       0.06781996       0.49517211       0.02828268
O        4.70900000       4.36645000      -4.61435000       0.07786653       0.68818866      -0.07872175
O        1.56967000       4.36645000      -9.84873000      -0.14709298      -0.26740296       0.20182740
O        4.70900000       4.36645000      -9.84891000       0.14609288      -0.24504768       0.28895530
O        1.60021000       6.22145000      -1.83947000       0.26425249      -0.72836548      -0.05476885
O        4.62241000       6.18499000      -2.06922000       0.91279599       0.35467676       0.55392030
O        1.39649000       6.32369000      -7.33634000      -0.85859765      -0.21528164       0.51787393
O        4.62685000       6.31605000      -7.11670000       1.15875987      -0.38295345       0.22096981
O        3.07713000       7.59798000      -4.73155000       0.75847437      -1.09740114       0.73487784
O        0.08202000       7.51865000      -4.36109000       0.92015515       0.03826176       0.00467701
O        3.13999000       7.12344000      -9.72943000       0.37573985       0.87285665       0.27805617
O        6.19037000       7.36721000     -10.17015000      -0.60060526      -0.25602389       1.40176429
O        0.00837000       9.09516000      -1.82509000      -0.58989332       0.38454398      -2.32444973
O        3.31543000       9.12030000      -1.92302000       0.05795528      -0.55529533      -1.79578832
O        0.31610000       9.45908000      -7.25763000       0.25033975      -1.06556332       0.45991183
O        3.26562000       9.27375000      -7.14841000       2.29679575      -1.69646082       0.51897246
O        1.85382000      10.46024000      -4.43669000      -1.08040743       0.08038039       0.56850895
O        5.03271000      10.53049000      -4.85526000      -2.72161625       0.27238831       1.10523332
O        1.72133000      10.07130000      -9.92331000      -1.45759178      -0.29659628      -0.93258027
O        4.58266000      10.38204000      -9.73242000       0.95405193      -0.52292114       0.08755326
Zn       1.56967000       0.37493000      -0.00603000      -0.00600198       0.96732652      -1.42638088
Zn       4.70901000       0.37493000      -0.00622000       0.00485472       0.96376687      -1.42553539
Zn       1.56967000       0.37493000      -5.24059000      -0.00123577       0.97085198      -1.39081659
Zn       4.70901000       0.37493000      -5.24077000      -0.00063757       0.98962080      -1.39421728
Zn       3.13933000       1.37281000      -2.62340000       0.00546881      -0.18006496       0.69475541
Zn       6.27867000       1.37281000      -2.62359000      -0.00750499      -0.20396147       0.68635868
Zn       3.13933000       1.37281000      -7.85796000      -0.00373652      -0.25631899       0.68343022
Zn       6.27867000       1.37281000      -7.85814000      -0.00053504      -0.22406719       0.68886382
Zn       0.00000000       3.36856000      -0.00594000       0.10655231      -0.61968503      -0.32216097
Zn       3.13934000       3.36856000      -0.00613000      -0.12804037      -0.55438779      -0.36100009
Zn       0.00000000       3.36856000      -5.24050000      -0.32459357      -0.35933587      -0.23050704
Zn       3.13934000       3.36856000      -5.24068000       0.34218785      -0.39291285      -0.19434943
Zn       1.56967000       4.36645000      -2.62331000      -0.00785932      -0.01926335       0.32426363
Zn       4.70900000       4.36645000      -2.62350000       0.05222003      -0.85044937      -0.44547137
Zn       1.56967000       4.36645000      -7.85787000      -0.08801622       0.20664604       0.22583893
Zn       4.70900000       4.36645000      -7.85805000       0.00806273       0.21231730       0.43164688
Zn       1.47753000       6.28323000     -10.24948000       0.88103020      -0.21717233      -0.53368972
Zn       4.64436000       6.18193000      -0.07229000      -0.50609543       0.13639646      -0.16811789
Zn       1.68302000       6.26773000      -5.18341000      -0.71966826       0.86155336      -0.36724223
Zn       4.91772000       6.58798000      -5.05312000      -1.34794739      -0.79060205      -0.79281635
Zn       3.09579000       7.12584000      -2.64927000      -0.29108501       1.40073038      -0.64485356
Zn       0.05611000       7.19657000      -2.30989000      -0.71466783       0.02373565      -0.83120965
Zn       3.05137000       7.19262000      -7.65598000      -0.44230049       0.79486673      -0.60908078
Zn       5.93381000       7.30784000      -8.18654000       1.45841273      -0.46808739       0.91435275
Zn       6.08545000       9.36249000      -0.02037000       1.24182502       1.63018000       1.49501180
Zn       3.34350000       9.12003000     -10.46523000      -1.03875377      -0.03320656      -0.08366073
Zn       0.26642000       9.72383000      -5.31855000       2.15359021      -0.97518247      -0.74843115
Zn       3.23717000       9.66472000      -5.34048000       0.91410306      -0.12640313       0.77378159
Zn       1.53196000       9.62059000      -2.77420000       1.24527914       0.64281451       0.10595472
Zn       4.80621000       9.60936000      -3.23106000      -0.36199631       0.11947548       1.63915070
Zn       2.00055000       9.91971000      -8.14829000      -2.42839256       1.13535809      -1.71829347
Zn       4.96073000       9.69089000      -8.02413000      -0.63784249       1.28930301      -0.18198078
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.35767472 magmom=0.0001317 free_energy=-277.3578342 stress="-0.012093626088692458 -0.0023734966486411483 -0.0022531568012754267 -0.0023734966486411483 0.017306632564738522 0.0008370166950322785 -0.0022531568012754267 0.0008370166950322785 0.0034798166679127717" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00174165       0.04088155       0.74126210
O        4.70901000       0.37493000      -1.99708000       0.00225433       0.03680503       0.74276204
O        1.56967000       0.37493000      -7.23145000       0.01041446       0.02319950       0.70462130
O        4.70901000       0.37493000      -7.23163000      -0.01114584       0.02137518       0.70396616
O        3.13933000       1.37281000      -4.61426000      -0.01357796      -0.15355046       0.11790454
O        6.27867000       1.37281000      -4.61445000       0.02191612      -0.15960748       0.13027865
O        3.13933000       1.37281000      -9.84882000      -0.00868574      -0.06054520       0.09027253
O        6.27867000       1.37281000      -9.84900000       0.00475887      -0.07088717       0.07817558
O        0.00000000       3.36856000      -1.99680000       0.00211212      -0.29830636       0.14780745
O        3.13934000       3.36856000      -1.99698000      -0.01253853      -0.37073563       0.15486192
O        0.00000000       3.36856000      -7.23136000      -0.01200570      -0.55887778      -0.09207893
O        3.13934000       3.36856000      -7.23154000      -0.08378770      -0.35406068      -0.09481393
O        1.56967000       4.36645000      -4.61417000       0.08635754       0.50808257       0.15637811
O        4.70900000       4.36645000      -4.61435000       0.09299153       0.62720188       0.19783427
O        1.56967000       4.36645000      -9.84873000      -0.13101905       0.29321790       0.13216054
O        4.70900000       4.36645000      -9.84891000      -0.02507158       0.28132558       0.00924226
O        1.60828000       6.27487000      -1.94856000       0.37984265      -0.43962251       0.63559018
O        4.64549000       6.27996000      -1.98008000       0.71865043      -0.71439870      -1.51174984
O        1.32452000       6.32325000      -7.13313000       0.64748594      -0.35428515      -0.64718405
O        4.70810000       6.28896000      -7.12502000      -0.40759300      -0.34545764      -0.00832497
O        3.20684000       7.42919000      -4.62635000      -0.26530148       0.31334382       0.02891107
O        0.06352000       7.58565000      -4.43899000       0.79851488      -0.26726827       0.50889900
O        3.06030000       7.26789000      -9.73006000       0.74987305      -0.25702669       0.06032993
O        6.02195000       7.40702000      -9.94340000       1.07648605      -0.24923129      -0.62793154
O        6.21588000       9.15768000      -1.98231000       0.00466648      -0.17904282       1.57974892
O        3.33134000       9.14098000      -2.16996000      -0.81103967      -0.00968389       1.53699951
O        0.33925000       9.28829000      -7.18283000      -0.03906488       0.04248293      -0.35090858
O        3.41212000       8.98205000      -7.15149000      -0.53208249       1.28394756      -0.41662517
O        1.74226000      10.56265000      -4.35798000       0.70347640      -0.36308174      -0.86079884
O        4.76480000      10.33285000      -4.85968000       3.70235259       1.72950098       1.02165254
O        1.62295000      10.14996000      -9.97780000       0.14686499      -0.64711155       0.42182450
O        4.70523000      10.53570000      -9.64024000      -0.47425208      -1.01381099      -1.99098871
Zn       1.56967000       0.37493000      -0.00603000      -0.00398559       0.96945613      -1.40879636
Zn       4.70901000       0.37493000      -0.00622000       0.00401688       0.97402909      -1.41152676
Zn       1.56967000       0.37493000      -5.24059000      -0.00406056       0.98864426      -1.40013341
Zn       4.70901000       0.37493000      -5.24077000       0.00268708       1.00139943      -1.40053720
Zn       3.13933000       1.37281000      -2.62340000       0.00618968      -0.22268771       0.63960274
Zn       6.27867000       1.37281000      -2.62359000      -0.00684548      -0.24048957       0.63141933
Zn       3.13933000       1.37281000      -7.85796000      -0.00217914      -0.22222795       0.71665582
Zn       6.27867000       1.37281000      -7.85814000      -0.00083709      -0.15795926       0.73574134
Zn       0.00000000       3.36856000      -0.00594000      -0.02397266      -0.61025788      -0.26928281
Zn       3.13934000       3.36856000      -0.00613000       0.02162532      -0.61044829      -0.29961999
Zn       0.00000000       3.36856000      -5.24050000      -0.19193725      -0.20563792      -0.25008099
Zn       3.13934000       3.36856000      -5.24068000       0.20960868      -0.27164014      -0.17604722
Zn       1.56967000       4.36645000      -2.62331000       0.00323010       0.05506602       0.01767682
Zn       4.70900000       4.36645000      -2.62350000      -0.00249324      -0.22319949      -0.43006888
Zn       1.56967000       4.36645000      -7.85787000      -0.19490310       0.45901424       0.54021555
Zn       4.70900000       4.36645000      -7.85805000       0.09494898       0.42990627       0.46587579
Zn       1.54652000       6.29528000     -10.32081000      -0.73657990      -0.07886314      -0.62108924
Zn       4.63632000       6.21620000      -0.16954000      -0.64837612      -0.25882971       2.55928756
Zn       1.73189000       6.33397000      -5.15522000      -1.36218873       0.04899559      -0.22639697
Zn       4.86825000       6.57331000      -5.09378000       0.23664209      -0.96600248      -0.82450658
Zn       3.18073000       7.25838000      -2.67456000      -0.87767249       0.09485527      -0.29425485
Zn       0.03754000       7.25280000      -2.30651000      -0.17876312      -0.53276398      -1.47061758
Zn       3.02756000       7.19621000      -7.67732000      -0.35436110      -1.12667440      -0.26427027
Zn       6.03073000       7.34676000      -8.05993000       1.17394858      -0.10379388       1.68189287
Zn       6.09962000       9.36936000      -0.07257000       0.58564643       1.28825045       1.41193448
Zn       3.24325000       9.05771000     -10.46843000      -0.22310965       1.82369950      -0.46694413
Zn       0.33423000       9.67149000      -5.22381000      -0.74169085      -0.56261521      -1.00917664
Zn       3.29919000       9.57935000      -5.34018000      -3.82235452      -1.37178748       0.17125303
Zn       1.49450000       9.67357000      -2.74508000       2.41329888       0.90223271      -0.18606988
Zn       4.90614000       9.62153000      -3.15943000      -1.38319759       0.91335122      -0.56246240
Zn       2.04512000      10.02965000      -8.08645000      -1.45096183      -0.59337914      -1.10252490
Zn       4.93136000       9.83463000      -8.01320000       1.13851626       0.07558497       1.20277315
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.41712982 magmom=-0.0003154 free_energy=-277.42205122 stress="-0.007358333392802433 0.0006216584845075777 0.00013300192827280083 0.0006216584845075777 0.017021669581211755 -0.0025025439255242444 0.00013300192827280083 -0.0025025439255242444 0.005941745820287032" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00153492       0.01015999       0.73942609
O        4.70901000       0.37493000      -1.99708000       0.00109690       0.01033871       0.74031392
O        1.56967000       0.37493000      -7.23145000       0.00962177      -0.00240567       0.70437635
O        4.70901000       0.37493000      -7.23163000      -0.01080336       0.00728119       0.70326132
O        3.13933000       1.37281000      -4.61426000      -0.00559343      -0.20496582       0.11017032
O        6.27867000       1.37281000      -4.61445000       0.01313149      -0.20927916       0.12028500
O        3.13933000       1.37281000      -9.84882000      -0.00776891      -0.12573065       0.09896922
O        6.27867000       1.37281000      -9.84900000       0.00434640      -0.11839445       0.08884737
O        0.00000000       3.36856000      -1.99680000       0.07068271      -0.46004384       0.15573854
O        3.13934000       3.36856000      -1.99698000       0.06760137      -0.47223396       0.14482487
O        0.00000000       3.36856000      -7.23136000       0.04125789      -0.65140862      -0.11102043
O        3.13934000       3.36856000      -7.23154000      -0.09819380      -0.44998066      -0.10515212
O        1.56967000       4.36645000      -4.61417000       0.08455456       0.61393434       0.16470804
O        4.70900000       4.36645000      -4.61435000       0.14524107       0.55257514       0.04448724
O        1.56967000       4.36645000      -9.84873000       0.00955872       0.48109904       0.19647240
O        4.70900000       4.36645000      -9.84891000      -0.14911758       0.34619313      -0.14348902
O        1.70686000       6.24010000      -1.93367000      -0.09193532       0.71260612      -0.10208464
O        4.82207000       6.22239000      -2.11208000      -1.53985447       0.18103898       0.78367348
O        1.37596000       6.24184000      -7.04923000       0.81497737      -0.08231088      -0.78681159
O        4.74044000       6.19270000      -7.13128000      -0.48492322       0.65473978      -0.20277241
O        3.29279000       7.31113000      -4.53499000      -0.56309797       1.24712140      -1.37383815
O        0.24599000       7.60749000      -4.40912000      -0.60177909      -0.53092673      -0.23856643
O        3.14254000       7.35799000      -9.71192000      -0.30537969      -1.10070962      -0.29016344
O        6.07191000       7.36760000      -9.79664000       0.90633372      -0.26428940      -0.75340135
O        6.23726000       9.17991000      -1.89351000       0.72870000       0.05101630      -0.28511467
O        3.21955000       9.18669000      -2.13549000       1.20036597       0.51966997       1.67314448
O        0.35513000       9.12746000      -7.16334000       0.40616664       2.04989854      -0.15230819
O        3.62904000       8.87103000      -7.12057000      -1.34513561       1.75305842      -0.28943772
O        1.78180000      10.58909000      -4.44278000       1.00843880      -0.56375625      -0.23478469
O        4.94287000      10.41070000      -4.72713000      -0.70770626      -0.04170157      -1.36622592
O        1.54384000      10.11151000      -9.94524000       1.16066387       0.48855705       0.59400917
O        4.72173000      10.45283000      -9.89283000      -1.50096361      -0.39131229       1.69244365
Zn       1.56967000       0.37493000      -0.00603000      -0.00072470       0.99190807      -1.39941643
Zn       4.70901000       0.37493000      -0.00622000      -0.00077094       0.99677109      -1.40134688
Zn       1.56967000       0.37493000      -5.24059000      -0.00646956       1.01544260      -1.37838498
Zn       4.70901000       0.37493000      -5.24077000       0.00407031       1.02198099      -1.37716661
Zn       3.13933000       1.37281000      -2.62340000       0.00502333      -0.15521660       0.64790422
Zn       6.27867000       1.37281000      -2.62359000      -0.00223296      -0.15790996       0.64206886
Zn       3.13933000       1.37281000      -7.85796000      -0.00508717      -0.16071994       0.70248398
Zn       6.27867000       1.37281000      -7.85814000       0.00191485      -0.09907151       0.72633299
Zn       0.00000000       3.36856000      -0.00594000      -0.03338154      -0.49632985      -0.29586330
Zn       3.13934000       3.36856000      -0.00613000       0.02070270      -0.57870824      -0.29963224
Zn       0.00000000       3.36856000      -5.24050000      -0.10355955      -0.17106738      -0.23056314
Zn       3.13934000       3.36856000      -5.24068000       0.10842770      -0.20423198      -0.16651190
Zn       1.56967000       4.36645000      -2.62331000       0.01913225      -0.01124107      -0.09984873
Zn       4.70900000       4.36645000      -2.62350000      -0.05260791      -0.69223785      -0.49218311
Zn       1.56967000       4.36645000      -7.85787000      -0.18223842       0.04091778       0.36407071
Zn       4.70900000       4.36645000      -7.85805000       0.13932632       0.00281169       0.21864714
Zn       1.58448000       6.30549000     -10.43504000      -0.73587164       0.19633778       0.38479658
Zn       4.59178000       6.24395000      -0.15190000       0.45220094       0.09183142       1.04641512
Zn       1.70656000       6.41236000      -5.13523000      -1.00199616      -0.80726489       0.27325864
Zn       4.82265000       6.48997000      -5.19269000       1.58849632      -1.07336175      -0.18884114
Zn       3.22176000       7.40752000      -2.71135000      -0.35478139      -2.09065498       1.57851055
Zn       0.01358000       7.29004000      -2.39040000       1.74386578      -0.32582301      -0.90763499
Zn       2.97967000       7.14180000      -7.72223000       0.71236598      -0.66267567      -0.19091343
Zn       6.20660000       7.37597000      -7.82961000      -0.31821618      -1.03420031      -0.34782676
Zn       6.14968000       9.45077000      -0.03554000       0.08682409      -0.82118756       1.02179878
Zn       3.11907000       9.09496000      -0.03055000       0.76011711       1.50371916      -0.29661316
Zn       0.38602000       9.57034000      -5.18150000      -0.98063691      -0.66396133      -0.89669672
Zn       3.21789000       9.43592000      -5.30899000       0.38361389       0.60530964       0.77807807
Zn       1.57598000       9.78584000      -2.72122000      -0.39597128       0.99277799      -0.55372038
Zn       4.92122000       9.68892000      -3.09953000      -1.12850624       0.51963546       0.88014231
Zn       1.97517000      10.13854000      -8.11013000      -0.52969108      -1.51989394       0.11751814
Zn       4.95733000      10.00624000      -7.95243000       0.54464018      -0.26352435      -1.17884290
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.34128072 magmom=-0.0001761 free_energy=-277.3431181 stress="-0.00871330411314413 0.0032098673599619165 0.004262586765615099 0.0032098673599619165 0.02002953399355957 -0.0033594445269788326 0.004262586765615099 -0.0033594445269788326 0.0043392586745702195" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00515881       0.01272076       0.71523539
O        4.70901000       0.37493000      -1.99708000       0.00815755       0.02301771       0.71398567
O        1.56967000       0.37493000      -7.23145000       0.00295726       0.01421073       0.73324090
O        4.70901000       0.37493000      -7.23163000      -0.00187566       0.00677864       0.73290115
O        3.13933000       1.37281000      -4.61426000       0.00616121      -0.11929865       0.10498561
O        6.27867000       1.37281000      -4.61445000       0.00440998      -0.12739479       0.11392277
O        3.13933000       1.37281000      -9.84882000       0.00426589      -0.17388198       0.10568848
O        6.27867000       1.37281000      -9.84900000      -0.00504687      -0.16414803       0.09817688
O        0.00000000       3.36856000      -1.99680000       0.09143816      -0.32271216       0.02307091
O        3.13934000       3.36856000      -1.99698000       0.03719219      -0.48367741       0.02359097
O        0.00000000       3.36856000      -7.23136000      -0.02194990      -0.52310085       0.01161623
O        3.13934000       3.36856000      -7.23154000       0.01810890      -0.48179356       0.01604931
O        1.56967000       4.36645000      -4.61417000       0.04259774       0.77936046       0.15704029
O        4.70900000       4.36645000      -4.61435000       0.18741760       0.69111927      -0.13465774
O        1.56967000       4.36645000      -9.84873000       0.05641210       0.23451942       0.04507972
O        4.70900000       4.36645000      -9.84891000      -0.07310035       0.18332714      -0.09023670
O        1.78648000       6.32736000      -1.96065000      -0.57413311      -0.09661834      -1.06533654
O        4.74651000       6.23263000      -2.14753000       0.10643988       1.05836768       0.89198213
O        1.56528000       6.13526000      -7.09495000      -1.24624153       0.38685683       0.99047032
O        4.68226000       6.22056000      -7.18595000       0.80024245       0.70116087      -0.37231647
O        3.28038000       7.43515000      -4.67211000       0.45141638      -0.43222693       0.45996633
O        0.29111000       7.53087000      -4.42806000      -1.64972725       0.31936279      -0.83047363
O        3.16394000       7.24423000      -9.74402000      -0.66295380       0.68762277       0.00413690
O        0.03834000       7.27654000      -9.80828000      -0.67248210       0.30986013       0.48217986
O        0.20101000       9.17243000      -1.79950000      -0.81054496       0.30797435      -1.38851706
O        3.29758000       9.32417000      -1.83738000       0.86687466      -0.30574563      -3.37126266
O        0.42863000       9.33450000      -7.18881000      -1.00004505      -0.21911147       0.27195333
O        3.54654000       9.16234000      -7.16156000      -1.37824654       0.23915502      -0.46619999
O        1.99046000      10.51150000      -4.56146000      -1.59627919       0.33043310       1.44697994
O        5.10288000      10.50433000      -4.75898000      -0.63431433      -1.06890234       0.84214959
O        1.62934000      10.17336000      -9.84545000      -1.33977813       1.16080788      -1.47265974
O        4.49918000      10.25905000      -9.85620000       1.62366164       0.37835215       1.31656616
Zn       1.56967000       0.37493000      -0.00603000       0.00364067       1.00873745      -1.38607949
Zn       4.70901000       0.37493000      -0.00622000      -0.00472714       1.00658081      -1.38403762
Zn       1.56967000       0.37493000      -5.24059000      -0.00313621       1.00103546      -1.40307741
Zn       4.70901000       0.37493000      -5.24077000       0.00129065       1.00039155      -1.40428222
Zn       3.13933000       1.37281000      -2.62340000      -0.00178272      -0.17190764       0.68872599
Zn       6.27867000       1.37281000      -2.62359000       0.00454698      -0.20899993       0.67171757
Zn       3.13933000       1.37281000      -7.85796000      -0.00027490      -0.16795186       0.66925761
Zn       6.27867000       1.37281000      -7.85814000      -0.00087165      -0.15238118       0.68005220
Zn       0.00000000       3.36856000      -0.00594000       0.03900671      -0.35367012      -0.16136975
Zn       3.13934000       3.36856000      -0.00613000      -0.06040679      -0.45186686      -0.19979356
Zn       0.00000000       3.36856000      -5.24050000       0.02477523      -0.40465187      -0.26921416
Zn       3.13934000       3.36856000      -5.24068000      -0.02187628      -0.34996960      -0.26436965
Zn       1.56967000       4.36645000      -2.62331000       0.13929339       0.23535865       0.07478567
Zn       4.70900000       4.36645000      -2.62350000      -0.08494336      -0.50459742      -0.16577980
Zn       1.56967000       4.36645000      -7.85787000      -0.15126130      -0.83945263      -0.29807609
Zn       4.70900000       4.36645000      -7.85805000       0.13810161      -0.23134109      -0.08968083
Zn       1.58243000       6.32608000      -0.06353000      -0.50244250      -0.18986111       0.99194695
Zn       4.57141000       6.27561000      -0.06351000       1.70832871      -0.08506395       0.09431147
Zn       1.62947000       6.44545000      -5.10678000       0.85247242      -1.87950052      -0.27008035
Zn       4.85248000       6.34542000      -5.30225000      -0.07050627      -0.25117731       1.25853878
Zn       3.24380000       7.46212000      -2.67958000       0.02506685      -0.81644704       0.19956914
Zn       0.06860000       7.30496000      -2.52417000       0.32376610      -0.52338265       0.80843298
Zn       2.97475000       7.05160000      -7.78941000       2.26197106       1.75344764      -0.94916871
Zn       0.10233000       7.36046000      -7.59738000      -0.89351445      -0.14128904      -1.80137409
Zn       6.20389000       9.50752000     -10.39722000      -0.62221523      -0.66029011       0.59163945
Zn       3.03176000       9.20978000      -0.06667000       0.96005971      -1.02718800       2.21367264
Zn       0.38589000       9.43319000      -5.18570000      -0.39774416       0.71540780      -0.11360849
Zn       3.13638000       9.29903000      -5.24848000       2.26040832       0.04668594      -1.09164489
Zn       1.66418000       9.95637000      -2.72446000       0.16752975       0.58065465      -0.77733587
Zn       4.85726000       9.80586000      -3.02413000       0.09473048       0.62989202       0.34321208
Zn       1.87739000      10.16978000      -8.11495000       1.55629415      -0.92722034       2.27154525
Zn       5.01474000      10.17115000      -7.94240000      -0.38145586      -0.94637729      -0.63774309
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.52392517 magmom=-0.0018944 free_energy=-277.52858374 stress="-0.012761722455911648 0.003539265744102912 0.0006034573638437154 0.003539265744102912 0.022467998055061875 0.001567557775712614 0.0006034573638437154 0.001567557775712614 0.004147995872441082" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00578396       0.04800509       0.70487897
O        4.70901000       0.37493000      -1.99708000       0.00822637       0.05167364       0.70406780
O        1.56967000       0.37493000      -7.23145000       0.00503651       0.05052039       0.73038877
O        4.70901000       0.37493000      -7.23163000      -0.00402733       0.03278190       0.73268290
O        3.13933000       1.37281000      -4.61426000       0.01338363      -0.07034562       0.10102628
O        6.27867000       1.37281000      -4.61445000      -0.00584730      -0.07749351       0.11216641
O        3.13933000       1.37281000      -9.84882000       0.00503810      -0.15096847       0.11006355
O        6.27867000       1.37281000      -9.84900000      -0.00559639      -0.13356281       0.09926007
O        0.00000000       3.36856000      -1.99680000       0.02087300      -0.19405645      -0.01378356
O        3.13934000       3.36856000      -1.99698000       0.06149314      -0.35674262      -0.00989725
O        0.00000000       3.36856000      -7.23136000      -0.10249733      -0.41177488       0.05654894
O        3.13934000       3.36856000      -7.23154000       0.12959635      -0.33317295       0.04722543
O        1.56967000       4.36645000      -4.61417000      -0.00407966       0.38936019       0.19317462
O        4.70900000       4.36645000      -4.61435000       0.12848357       0.31814887       0.02559140
O        1.56967000       4.36645000      -9.84873000       0.06930578       0.27570922      -0.06852737
O        4.70900000       4.36645000      -9.84891000      -0.08133778       0.16334881       0.03323795
O        1.73636000       6.36877000      -2.15065000      -0.12936053      -0.95129519       0.64395811
O        4.70568000       6.39680000      -1.99185000       1.05102967      -0.99216864       0.12780242
O        1.56639000       6.12981000      -6.99966000       0.76062806       0.33047711      -0.60377923
O        4.77375000       6.37027000      -7.29102000       0.10306948      -0.61670713       0.25641528
O        3.33197000       7.41479000      -4.71705000      -0.45049444      -1.41267938       0.68238348
O        0.03224000       7.47026000      -4.61147000       0.17387552      -0.79670248      -0.26689859
O        3.07327000       7.26034000      -9.79298000       0.25536683       0.66343866      -0.34896246
O        0.11050000       7.26247000      -9.72831000      -1.03178598       0.53389482       0.32847657
O        0.25496000       9.21499000      -1.99740000      -0.63469020       0.11576130       0.82824586
O        3.47687000       9.35665000      -1.98557000      -2.74594707      -1.06489042       1.88198803
O        0.29104000       9.50263000      -7.15291000      -0.34698772      -1.15319672       0.09339829
O        3.24391000       9.45483000      -7.24946000       2.49272312      -1.54040851       1.78112719
O        1.92777000      10.46779000      -4.47522000      -0.20451041      -0.07191627      -2.03640869
O        5.09154000      10.38641000      -4.67762000      -0.70841703      -0.37551205      -0.56508339
O        1.53190000      10.44449000      -9.94731000       0.62112487      -0.07436900       0.65354202
O        4.53921000      10.15638000      -9.62266000      -0.17013763       0.11594089      -2.63057483
Zn       1.56967000       0.37493000      -0.00603000       0.00384236       0.98434487      -1.38317620
Zn       4.70901000       0.37493000      -0.00622000      -0.00449942       0.98070953      -1.38163933
Zn       1.56967000       0.37493000      -5.24059000      -0.00346674       0.97225464      -1.40400690
Zn       4.70901000       0.37493000      -5.24077000       0.00195135       0.96498296      -1.40810031
Zn       3.13933000       1.37281000      -2.62340000      -0.00379734      -0.22988705       0.68965168
Zn       6.27867000       1.37281000      -2.62359000       0.00528251      -0.27232297       0.67019970
Zn       3.13933000       1.37281000      -7.85796000       0.00802545      -0.24164322       0.64845202
Zn       6.27867000       1.37281000      -7.85814000      -0.00810656      -0.21445110       0.66429367
Zn       0.00000000       3.36856000      -0.00594000       0.03058197      -0.37043509      -0.12195137
Zn       3.13934000       3.36856000      -0.00613000      -0.04216859      -0.42817693      -0.17518527
Zn       0.00000000       3.36856000      -5.24050000       0.18003491      -0.55960007      -0.27008382
Zn       3.13934000       3.36856000      -5.24068000      -0.16158154      -0.45624121      -0.25098544
Zn       1.56967000       4.36645000      -2.62331000       0.14670910       0.22594521       0.02428421
Zn       4.70900000       4.36645000      -2.62350000      -0.08392236       0.62928065       0.28768189
Zn       1.56967000       4.36645000      -7.85787000      -0.15075390      -0.39928586      -0.21962822
Zn       4.70900000       4.36645000      -7.85805000       0.17096112       0.19952124      -0.07502827
Zn       1.55528000       6.33307000      -0.10645000      -0.40973988      -0.41014137      -0.05689589
Zn       4.63711000       6.30359000     -10.44761000       1.29461293       0.37233762       0.17240947
Zn       1.59805000       6.38867000      -5.08589000       0.83765690      -0.43640184       0.82270880
Zn       4.87984000       6.21069000      -5.33885000      -0.59966651       0.64178378       0.70059395
Zn       3.26182000       7.46757000      -2.64026000       0.05391806       0.07346651      -0.63894095
Zn       0.13425000       7.29883000      -2.60660000      -0.96995322       0.63708677       0.24245108
Zn       3.06841000       7.05254000      -7.88455000       0.31723137       1.05541675       0.19227638
Zn       0.20297000       7.33940000      -7.49229000      -1.06821343       1.14955476      -2.03798241
Zn       6.22076000       9.51634000     -10.27561000      -0.26478684      -1.09593200      -1.23745790
Zn       3.00767000       9.27543000      -0.01937000       0.43598184       0.19503441       0.30577449
Zn       0.36240000       9.35082000      -5.19633000      -0.31631569       1.23126667       0.43999687
Zn       3.16859000       9.21199000      -5.24495000       1.30813051       1.78804948      -0.79862860
Zn       1.73822000      10.13028000      -2.75616000      -0.24741468      -0.53355604       1.77793584
Zn       4.81936000       9.93967000      -2.94620000       2.39947758       0.88370413      -0.92835964
Zn       1.85896000      10.15322000      -8.04386000      -1.37872909       1.07022304      -2.05046247
Zn       5.04679000      10.26375000      -7.95274000      -0.74903539      -0.71798606       2.41606797
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-278.0337619 magmom=0.0001065 free_energy=-278.03398586 stress="-0.007971406275809265 0.0003697233078486824 -0.0013664735220682606 0.0003697233078486824 0.023506313149916615 -0.0014059497503310465 -0.0013664735220682606 -0.0014059497503310465 0.011142946169746034" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00069324       0.02043959       0.71960600
O        4.70901000       0.37493000      -1.99708000       0.00048517       0.01461256       0.72038412
O        1.56967000       0.37493000      -7.23145000       0.00351209       0.02699382       0.72667796
O        4.70901000       0.37493000      -7.23163000      -0.00162642       0.01731725       0.72957181
O        3.13933000       1.37281000      -4.61426000       0.01107133      -0.09699724       0.09943661
O        6.27867000       1.37281000      -4.61445000      -0.00788175      -0.13568909       0.10265991
O        3.13933000       1.37281000      -9.84882000      -0.00328489      -0.14338058       0.11125845
O        6.27867000       1.37281000      -9.84900000       0.00002051      -0.14721458       0.10849466
O        0.00000000       3.36856000      -1.99680000      -0.00496483      -0.43501303       0.00201106
O        3.13934000       3.36856000      -1.99698000       0.11215952      -0.40630790      -0.00691662
O        0.00000000       3.36856000      -7.23136000      -0.02544508      -0.43420046       0.05997323
O        3.13934000       3.36856000      -7.23154000       0.14709207      -0.39416400       0.04186631
O        1.56967000       4.36645000      -4.61417000      -0.12324581      -0.36873263       0.11198193
O        4.70900000       4.36645000      -4.61435000       0.02575171      -0.71403789       0.35178797
O        1.56967000       4.36645000      -9.84873000      -0.02411371       0.57140660      -0.11549371
O        4.70900000       4.36645000      -9.84891000      -0.09411471       0.27069946       0.08683203
O        1.66436000       6.23984000      -2.20012000       0.39547341       0.79164817       1.06456474
O        4.85964000       6.38023000      -1.84036000      -0.36418840      -0.39510904      -1.03963817
O        1.69227000       6.21136000      -7.02007000       0.41081803       0.04181256      -0.78174618
O        4.86541000       6.37586000      -7.34050000      -0.76768615      -1.01355422       0.39499739
O        3.28843000       7.13873000      -4.60229000      -0.14774187       1.20203464       0.22753776
O        6.14731000       7.32573000      -4.81718000       2.36042938       0.94447562       1.34982657
O        3.02103000       7.41024000      -9.89689000       0.20157610      -0.63356124       0.11371930
O        6.26214000       7.37269000      -9.59549000       0.91308147       0.22082782      -0.71207741
O        0.15819000       9.29303000      -2.02752000       0.14417453       0.11195355       0.47981446
O        3.23360000       9.25003000      -1.92779000       0.54693236       0.87430836      -0.18241581
O        0.12591000       9.39227000      -7.09476000       1.75376624      -0.40384928      -0.91568272
O        3.34342000       9.47126000      -7.09458000      -0.53122178      -0.00522109      -2.41698333
O        1.77364000      10.41906000      -4.65940000       0.62354105      -0.21207156       1.08945935
O        4.90405000      10.18291000      -4.71924000      -0.40662037       0.25511151       0.13081899
O        1.51627000      10.67851000      -9.92804000       0.17168922      -1.33051751       0.81570717
O        4.60167000      10.14152000      -9.76751000      -0.30802487       1.12061410       1.00867426
Zn       1.56967000       0.37493000      -0.00603000      -0.00044344       0.99922968      -1.39770169
Zn       4.70901000       0.37493000      -0.00622000      -0.00161311       0.99976154      -1.39900540
Zn       1.56967000       0.37493000      -5.24059000      -0.00601528       0.99698910      -1.39941581
Zn       4.70901000       0.37493000      -5.24077000       0.00327675       0.98933276      -1.40162700
Zn       3.13933000       1.37281000      -2.62340000      -0.00090950      -0.18971310       0.69321421
Zn       6.27867000       1.37281000      -2.62359000       0.00240172      -0.19110618       0.68826584
Zn       3.13933000       1.37281000      -7.85796000       0.00919456      -0.20645537       0.66568545
Zn       6.27867000       1.37281000      -7.85814000      -0.00708809      -0.19530656       0.67167779
Zn       0.00000000       3.36856000      -0.00594000      -0.04001965      -0.39970385      -0.21948845
Zn       3.13934000       3.36856000      -0.00613000       0.04176102      -0.36810379      -0.23516909
Zn       0.00000000       3.36856000      -5.24050000       0.21905979      -0.58497218      -0.24961616
Zn       3.13934000       3.36856000      -5.24068000      -0.18593500      -0.45956538      -0.25409548
Zn       1.56967000       4.36645000      -2.62331000       0.01876869      -0.56539226      -0.07253441
Zn       4.70900000       4.36645000      -2.62350000       0.02153721       0.72316295       0.46115738
Zn       1.56967000       4.36645000      -7.85787000      -0.08077421       0.26419217       0.12203505
Zn       4.70900000       4.36645000      -7.85805000       0.15088557       0.33606273      -0.03452377
Zn       1.50715000       6.31927000      -0.14041000      -0.34047394       0.21218660       0.52262776
Zn       4.76905000       6.34694000     -10.35917000      -0.10304922       0.27553654       0.20651128
Zn       1.61542000       6.30256000      -5.02952000      -0.12503911       0.02841343      -0.13485028
Zn       4.86385000       6.11210000      -5.33696000      -1.43817020       0.34560894      -0.50427000
Zn       3.28482000       7.45970000      -2.63486000       0.34591530      -1.22132813      -0.12536060
Zn       0.14330000       7.32363000      -2.66632000      -0.91846712       0.66489682      -0.26132902
Zn       3.18452000       7.11671000      -7.96797000       0.07010844       0.62261877       0.31235477
Zn       0.23867000       7.37728000      -7.50907000      -0.49361312       0.52565571      -1.16139128
Zn       6.23436000       9.46283000     -10.22992000       1.30836811      -0.82842907      -1.22478418
Zn       3.00768000       9.33746000     -10.41826000      -0.27822701       0.43601609       0.03343147
Zn       0.32064000       9.33544000      -5.18227000      -0.73087470      -0.04516885       0.53529371
Zn       3.27939000       9.21303000      -5.27940000       0.13596354      -0.03235697       1.55651364
Zn       1.79663000      10.26636000      -2.72322000      -0.74238127      -0.71807587      -0.73906698
Zn       4.87798000      10.09316000      -2.88947000      -0.09402003      -0.72344391       0.66742110
Zn       1.80512000      10.17529000      -8.05767000       0.08865990      -0.25868002      -0.09080384
Zn       5.01462000      10.30560000      -7.87653000      -1.84089335      -0.64649659      -0.70786411
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.13063556 magmom=0.0001752 free_energy=-277.13126727 stress="-0.006811653477099596 -0.0017261014822567556 -0.0009316904020573261 -0.0017261014822567556 0.020204373824801225 -0.00017446225114708654 -0.0009316904020573261 -0.00017446225114708654 0.010830662765092322" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00645354       0.00170128       0.71062012
O        4.70901000       0.37493000      -1.99708000      -0.00374819       0.00140148       0.70929989
O        1.56967000       0.37493000      -7.23145000      -0.00298057      -0.00406220       0.74561172
O        4.70901000       0.37493000      -7.23163000       0.00791476       0.00623583       0.74533024
O        3.13933000       1.37281000      -4.61426000       0.00622033      -0.05465745       0.10364489
O        6.27867000       1.37281000      -4.61445000      -0.00198543      -0.08383162       0.09541242
O        3.13933000       1.37281000      -9.84882000       0.00221896      -0.13833084       0.10428349
O        6.27867000       1.37281000      -9.84900000      -0.00386536      -0.16098212       0.11511432
O        0.00000000       3.36856000      -1.99680000       0.07434418      -0.59185864      -0.09050739
O        3.13934000       3.36856000      -1.99698000       0.09632059      -0.45517110      -0.10213963
O        0.00000000       3.36856000      -7.23136000       0.13084333      -0.47343424       0.16677197
O        3.13934000       3.36856000      -7.23154000       0.09320957      -0.63267467       0.15578727
O        1.56967000       4.36645000      -4.61417000      -0.10150491      -1.08424983       0.21819941
O        4.70900000       4.36645000      -4.61435000       0.08238546      -1.34328325       0.67003676
O        1.56967000       4.36645000      -9.84873000      -0.18549936       0.53799132      -0.10202153
O        4.70900000       4.36645000      -9.84891000       0.07755333       0.56860836       0.02369489
O        1.67099000       6.25246000      -2.02770000      -0.09681463       0.66099279      -0.75716449
O        4.96782000       6.26705000      -1.87957000      -0.62203591       0.49775580      -0.10747274
O        1.89499000       6.30050000      -7.20710000      -1.57697289      -0.45119261       0.63227466
O        4.83118000       6.18926000      -7.29963000       0.70273109       1.32946882       0.12199700
O        3.23183000       7.08581000      -4.45348000       1.08158838       1.03875332      -1.56322554
O        0.12160000       7.30995000      -4.76447000      -1.19242640       0.33897737       0.53339335
O        3.03212000       7.44575000      -9.99144000       0.62376110      -0.64228843       0.41042535
O        0.02422000       7.53786000      -9.60299000       0.64369467      -0.91972779      -0.52331391
O        0.08884000       9.39884000      -1.93034000       0.71244662      -0.23930651       0.19625530
O        3.03468000       9.26974000      -1.85333000       1.70285636       0.04964870      -0.45660738
O        0.29124000       9.23460000      -7.19598000      -0.72287348       2.07596416       0.67710453
O        3.41833000       9.37844000      -7.26692000      -1.87871729      -1.05416170       0.63584253
O        1.75354000      10.33321000      -4.69952000       0.60147335       0.05124374       1.23217536
O        4.77767000      10.11575000      -4.69418000       2.17000623       1.52873073       1.49317659
O        1.54489000      10.66306000      -9.77335000      -0.50290346      -0.15743784      -1.95120209
O        4.63601000      10.35162000      -9.80380000       0.82593052      -0.00766304       0.85727926
Zn       1.56967000       0.37493000      -0.00603000      -0.00583320       1.01018069      -1.39667090
Zn       4.70901000       0.37493000      -0.00622000       0.00463922       1.00894114      -1.39598783
Zn       1.56967000       0.37493000      -5.24059000      -0.00297457       0.98617386      -1.42229118
Zn       4.70901000       0.37493000      -5.24077000       0.00098647       0.98381484      -1.42143513
Zn       3.13933000       1.37281000      -2.62340000      -0.00006853      -0.17986610       0.72058951
Zn       6.27867000       1.37281000      -2.62359000       0.00427209      -0.15325857       0.72952436
Zn       3.13933000       1.37281000      -7.85796000       0.00251807      -0.14612454       0.68081095
Zn       6.27867000       1.37281000      -7.85814000       0.00331811      -0.17985331       0.66322550
Zn       0.00000000       3.36856000      -0.00594000      -0.02095383      -0.38489786      -0.23734616
Zn       3.13934000       3.36856000      -0.00613000       0.02226521      -0.23119485      -0.23389781
Zn       0.00000000       3.36856000      -5.24050000       0.13270207      -0.74439645      -0.35668668
Zn       3.13934000       3.36856000      -5.24068000      -0.11903905      -0.67917006      -0.41232170
Zn       1.56967000       4.36645000      -2.62331000      -0.01952274      -0.05353111       0.34491206
Zn       4.70900000       4.36645000      -2.62350000       0.08092378       0.55685334       0.58203496
Zn       1.56967000       4.36645000      -7.85787000       0.12115514       0.69201786       0.13428590
Zn       4.70900000       4.36645000      -7.85805000      -0.05609236      -0.68046094      -0.32439977
Zn       1.43642000       6.31371000      -0.14596000       0.56686527       0.27713764       1.25785582
Zn       4.90987000       6.40798000     -10.25774000      -1.29769908      -0.43469923      -1.01524854
Zn       1.63436000       6.20821000      -4.97574000       0.47018045       0.40204741      -1.52326532
Zn       4.77594000       6.04855000      -5.35530000      -0.11070907       2.36328076       0.00943055
Zn       3.32768000       7.39009000      -2.62721000       0.05036366      -0.20457689       1.85384425
Zn       0.09802000       7.38908000      -2.74382000       0.01440375      -0.05807331       0.44286359
Zn       3.31882000       7.23009000      -8.04407000       0.07355194       0.75680108      -0.07122164
Zn       0.24541000       7.43747000      -7.60235000       0.08773219      -2.15546983      -0.31013602
Zn       0.02789000       9.36140000     -10.25298000      -0.43187139       1.27113336      -0.72708241
Zn       2.99914000       9.42926000     -10.33792000       0.64820957       0.13899983      -0.25078135
Zn       0.22976000       9.32219000      -5.14142000      -0.15113656      -0.17769301      -0.49706506
Zn       3.37584000       9.20258000      -5.26632000      -2.71380255      -1.21890993      -0.71441314
Zn       1.81442000      10.36892000      -2.71344000      -1.02499524      -0.86324336      -1.32015832
Zn       4.94521000      10.22473000      -2.79804000      -1.10322075      -0.80228560      -0.08793260
Zn       1.72854000      10.19311000      -8.08623000       0.87456620      -0.85054212       2.26519312
Zn       4.89049000      10.31062000      -7.81763000       1.14964125      -0.44229455      -1.66630565
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.35982504 magmom=-0.0002106 free_energy=-276.3622063 stress="-0.003605004894601443 0.004095121420960383 0.0020956391426579977 0.004095121420960383 0.02288910152220841 0.0005571590974497386 0.0020956391426579977 0.0005571590974497386 0.00633429624315237" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00953877       0.02410155       0.69733896
O        4.70901000       0.37493000      -1.99708000      -0.00570799       0.02964869       0.69316959
O        1.56967000       0.37493000      -7.23145000       0.00321431       0.01014700       0.75342886
O        4.70901000       0.37493000      -7.23163000       0.00072836       0.00900600       0.75532394
O        3.13933000       1.37281000      -4.61426000      -0.01027818      -0.02728809       0.10226045
O        6.27867000       1.37281000      -4.61445000       0.01467343      -0.02409594       0.09949806
O        3.13933000       1.37281000      -9.84882000       0.00556316      -0.14265957       0.10498858
O        6.27867000       1.37281000      -9.84900000      -0.00242078      -0.17865066       0.10840484
O        0.00000000       3.36856000      -1.99680000       0.17025041      -0.49246733      -0.14383421
O        3.13934000       3.36856000      -1.99698000      -0.00931415      -0.37065908      -0.15323058
O        0.00000000       3.36856000      -7.23136000       0.10679666      -0.53437450       0.22920845
O        3.13934000       3.36856000      -7.23154000       0.12335906      -0.50828685       0.20715370
O        1.56967000       4.36645000      -4.61417000       0.00742823      -1.55443219       0.50038855
O        4.70900000       4.36645000      -4.61435000       0.07450759      -0.62181371       0.26282956
O        1.56967000       4.36645000      -9.84873000      -0.21248615       0.42012224      -0.22031402
O        4.70900000       4.36645000      -9.84891000       0.26676359       0.67980923       0.11026268
O        1.66427000       6.43347000      -1.98240000      -0.21830865      -0.77859304      -0.91754558
O        4.94931000       6.24590000      -1.96827000       0.02958150       0.41605668       0.51421332
O        1.82197000       6.32114000      -7.30579000       0.06466561      -0.35625183       0.65854383
O        4.92499000       6.23788000      -7.24526000       0.07566940       0.80226989      -0.93169901
O        3.38187000       7.29044000      -4.57544000      -0.59402870      -0.20063836       0.21923503
O        0.24364000       7.38019000      -4.60728000      -0.55922567      -0.38243943      -1.78140756
O        3.19541000       7.33285000     -10.01754000       0.34214613       0.29061732      -0.20438710
O        0.22573000       7.51880000      -9.71792000      -0.82655643      -0.15322261       0.66951197
O        0.16095000       9.47802000      -1.78685000       0.25443584      -0.24482213      -1.13892650
O        3.20175000       9.35128000      -1.87513000       0.91457002       0.43767442       0.07056431
O        0.27610000       9.39186000      -7.17453000      -2.19419564      -0.61472131       1.03178657
O        3.17354000       9.11026000      -7.42956000       1.11785479       1.48756863       1.97316418
O        1.87742000      10.23838000      -4.51625000      -0.26663483      -0.40792679      -2.40746822
O        5.01347000      10.35648000      -4.44863000      -1.35595053      -0.06504764      -2.15888556
O        1.49326000      10.56877000      -9.89569000       0.48903154       0.32020186       1.01956880
O        4.83902000      10.61050000      -9.63683000      -0.63611552      -1.08602941      -0.87223321
Zn       1.56967000       0.37493000      -0.00603000      -0.01299424       1.00025770      -1.38890164
Zn       4.70901000       0.37493000      -0.00622000       0.01075997       0.99836915      -1.38346411
Zn       1.56967000       0.37493000      -5.24059000      -0.00159779       0.95732070      -1.43254450
Zn       4.70901000       0.37493000      -5.24077000      -0.00126789       0.96413989      -1.43621812
Zn       3.13933000       1.37281000      -2.62340000      -0.00363196      -0.22428165       0.72341796
Zn       6.27867000       1.37281000      -2.62359000       0.00657815      -0.19212038       0.73868832
Zn       3.13933000       1.37281000      -7.85796000       0.00563082      -0.18302227       0.66603880
Zn       6.27867000       1.37281000      -7.85814000      -0.00049155      -0.17532439       0.65508639
Zn       0.00000000       3.36856000      -0.00594000      -0.02163734      -0.38088033      -0.17981392
Zn       3.13934000       3.36856000      -0.00613000       0.00881592      -0.14218549      -0.18557398
Zn       0.00000000       3.36856000      -5.24050000      -0.08345696      -0.74312148      -0.44990485
Zn       3.13934000       3.36856000      -5.24068000       0.07172715      -0.85078630      -0.45115222
Zn       1.56967000       4.36645000      -2.62331000      -0.02872752       0.62417006       0.75231346
Zn       4.70900000       4.36645000      -2.62350000       0.11273634       0.45026517       0.49619164
Zn       1.56967000       4.36645000      -7.85787000       0.10277980       0.87388943       0.08567359
Zn       4.70900000       4.36645000      -7.85805000      -0.02522064      -0.16914399      -0.22858388
Zn       1.39124000       6.31980000      -0.08198000       2.24438371      -0.78068277      -0.07835367
Zn       4.99506000       6.45385000     -10.19855000      -1.75677040      -0.99422931      -1.53927832
Zn       1.67937000       6.13561000      -5.00190000       0.52033532       2.63466089      -1.50744558
Zn       4.65946000       6.10495000      -5.37566000       0.64956016       1.16909809       0.47637719
Zn       3.38088000       7.29077000      -2.52639000      -0.45864321       0.82800748       0.44747762
Zn       0.04140000       7.46613000      -2.79797000       0.27587624      -0.02517307       2.36114140
Zn       3.47103000       7.39498000      -8.12795000      -0.85006173      -1.71849721       0.74026666
Zn       0.25736000       7.40886000      -7.72871000       0.33550002      -0.12241630       0.72183349
Zn       0.09365000       9.31632000     -10.32986000      -1.08663510       1.76141242      -0.17096936
Zn       3.02777000       9.54283000     -10.26590000       1.88600980      -0.19852717      -1.37740350
Zn       0.11922000       9.29480000      -5.11776000       1.47295845       0.36778155      -0.43164001
Zn       3.35107000       9.13267000      -5.26088000      -0.17967332       1.04718659       0.43783432
Zn       1.77794000      10.42725000      -2.76100000      -0.11245601      -1.53441602       2.06299127
Zn       4.96234000      10.32463000      -2.66838000      -1.10629705      -1.18018674       1.80982584
Zn       1.69339000      10.18201000      -8.02838000       0.27098792       0.63067515      -0.90512945
Zn       4.78550000      10.27583000      -7.83547000       0.57536777      -0.87504245       0.12030647
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-275.34247645 magmom=-0.1795873 free_energy=-275.34877814 stress="-0.010488620294315057 0.0056258523954115115 0.0016737128011898152 0.0056258523954115115 0.022434955867756977 0.001100441847116485 0.0016737128011898152 0.001100441847116485 0.012617583453381022" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.01079003       0.06539054       0.70110988
O        4.70901000       0.37493000      -1.99708000      -0.00736324       0.06005654       0.70002288
O        1.56967000       0.37493000      -7.23145000       0.00583243       0.05244516       0.71541213
O        4.70901000       0.37493000      -7.23163000       0.00006966       0.04098785       0.72013709
O        3.13933000       1.37281000      -4.61426000      -0.00434911      -0.03506771       0.11497857
O        6.27867000       1.37281000      -4.61445000       0.01078299      -0.02426550       0.11252953
O        3.13933000       1.37281000      -9.84882000      -0.00490923      -0.04137198       0.09685050
O        6.27867000       1.37281000      -9.84900000       0.01291114      -0.08207293       0.09803568
O        0.00000000       3.36856000      -1.99680000       0.12189053      -0.32077746      -0.03916246
O        3.13934000       3.36856000      -1.99698000       0.00925425      -0.16741982      -0.03255947
O        0.00000000       3.36856000      -7.23136000      -0.04162972      -0.38975741       0.09534375
O        3.13934000       3.36856000      -7.23154000       0.21544734      -0.33803696       0.07742419
O        1.56967000       4.36645000      -4.61417000       0.12378833      -0.48811803       0.34804513
O        4.70900000       4.36645000      -4.61435000      -0.04092019       0.38694735      -0.14972611
O        1.56967000       4.36645000      -9.84873000      -0.08550734       0.49715049      -0.27928588
O        4.70900000       4.36645000      -9.84891000       0.29940798       0.66082730       0.12900714
O        1.61841000       6.47701000      -2.13436000       0.19373661      -0.73138038       0.80096426
O        4.95069000       6.30789000      -1.94643000       0.75327883      -0.47212875       0.50635585
O        1.74245000       6.25662000      -7.24769000       0.98198856      -0.02798028       0.33066064
O        5.00529000       6.46031000      -7.33970000      -1.48807801      -1.55568261       0.37998602
O        3.42863000       7.41559000      -4.66517000      -1.46936401      -1.52019006       2.09155989
O        0.19934000       7.38065000      -4.72329000      -0.49090568      -0.72751760       0.40700335
O        3.39000000       7.29642000     -10.07142000      -2.17155929       1.19864829       0.05551415
O        0.25737000       7.48113000      -9.72360000      -0.43437581       0.90271880      -0.64141180
O        0.31213000       9.50096000      -1.87233000      -0.46638286      -0.57729214      -0.31989014
O        3.53317000       9.50468000      -1.86128000      -3.30969539      -1.28123006       1.35573082
O        6.15641000       9.49764000      -6.99050000       2.24731129      -0.73170023      -1.40521658
O        3.07098000       9.10617000      -7.19507000       0.44270995       0.88888068      -0.77243683
O        1.90989000      10.10343000      -4.64860000      -1.84019477       1.26509496       1.31515018
O        5.00234000      10.59521000      -4.52334000      -0.36000247      -1.02287657       1.09664006
O        1.54511000      10.53808000      -9.87280000       0.48271540      -0.03400289       1.11489296
O        4.92987000      10.64837000      -9.63959000      -0.90983033      -1.23188511      -0.93572725
Zn       1.56967000       0.37493000      -0.00603000      -0.01240069       0.94694725      -1.37912117
Zn       4.70901000       0.37493000      -0.00622000       0.01097930       0.95166583      -1.37540121
Zn       1.56967000       0.37493000      -5.24059000       0.00138087       0.93735578      -1.39725227
Zn       4.70901000       0.37493000      -5.24077000      -0.00297394       0.93982881      -1.40587834
Zn       3.13933000       1.37281000      -2.62340000      -0.00303861      -0.30124062       0.66069330
Zn       6.27867000       1.37281000      -2.62359000       0.00637998      -0.26103061       0.68197440
Zn       3.13933000       1.37281000      -7.85796000       0.01689017      -0.25607937       0.67566105
Zn       6.27867000       1.37281000      -7.85814000      -0.01267562      -0.23219285       0.66988715
Zn       0.00000000       3.36856000      -0.00594000      -0.11785523      -0.55141675      -0.21240002
Zn       3.13934000       3.36856000      -0.00613000       0.10659497      -0.35748812      -0.20002162
Zn       0.00000000       3.36856000      -5.24050000      -0.03302274      -0.53526730      -0.33852109
Zn       3.13934000       3.36856000      -5.24068000       0.02876697      -0.74578431      -0.30270585
Zn       1.56967000       4.36645000      -2.62331000      -0.08903692       0.65246400       0.29268328
Zn       4.70900000       4.36645000      -2.62350000       0.20223333       0.45981703       0.26610250
Zn       1.56967000       4.36645000      -7.85787000       0.03759975       0.56774191       0.25556127
Zn       4.70900000       4.36645000      -7.85805000       0.10614134       0.36426337       0.00689677
Zn       1.47173000       6.27997000      -0.01563000       2.06443964      -0.47543173      -1.07554375
Zn       4.99911000       6.43901000     -10.22450000       0.21730535      -1.85546195      -1.45239939
Zn       1.75736000       6.19326000      -5.11957000      -0.32748283       1.68193409      -0.86045976
Zn       4.57899000       6.23340000      -5.38066000       2.40730154      -0.68020357      -0.56523204
Zn       3.40612000       7.22971000      -2.38181000      -1.34210328       1.26284617      -0.53443308
Zn       6.27794000       7.54546000      -2.75039000       0.78757291      -0.26197629      -0.19224520
Zn       3.58927000       7.49149000      -8.17915000      -1.41539054      -0.61266286       1.04237909
Zn       0.29284000       7.36403000      -7.82438000       0.90410630       0.95951277       1.49288183
Zn       0.10327000       9.36655000     -10.42214000      -0.68136348       0.83752874       0.58772490
Zn       3.16519000       9.65618000     -10.26339000       1.59589507       0.09758801      -1.28418126
Zn       0.07350000       9.28781000      -5.10988000       0.34893656       0.99348435       0.75415520
Zn       3.31383000       9.12380000      -5.24351000       1.27539506       1.89980599       0.05767603
Zn       1.73340000      10.39964000      -2.74398000       1.32067462      -1.19947229      -0.95759040
Zn       4.92887000      10.37568000      -2.46670000       1.67848821       0.90646202      -2.90242790
Zn       1.66338000      10.18789000      -7.98514000      -1.29953229      -0.47515428       0.36994613
Zn       4.70709000      10.19263000      -7.85817000      -0.56705363       0.12322333      -0.16634668
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.70409833 magmom=-0.0008267 free_energy=-276.7060754 stress="-0.006834277705620606 -0.0011177650745557552 -0.0008379262327081387 -0.0011177650745557552 0.028006701837650482 0.0006254951027182034 -0.0008379262327081387 0.0006254951027182034 0.010651162036978839" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.01336906       0.01273538       0.75630228
O        4.70901000       0.37493000      -1.99708000      -0.00942876       0.01039897       0.75659200
O        1.56967000       0.37493000      -7.23145000      -0.00171642       0.03372028       0.68583162
O        4.70901000       0.37493000      -7.23163000       0.00708742       0.02029509       0.68879275
O        3.13933000       1.37281000      -4.61426000       0.00898942      -0.22909409       0.11939550
O        6.27867000       1.37281000      -4.61445000      -0.00612360      -0.20577833       0.10522991
O        3.13933000       1.37281000      -9.84882000      -0.00578193      -0.03068032       0.08961069
O        6.27867000       1.37281000      -9.84900000       0.01574539      -0.06272904       0.10436512
O        0.00000000       3.36856000      -1.99680000       0.05347882      -0.53611237       0.16584454
O        3.13934000       3.36856000      -1.99698000       0.10789690      -0.28785680       0.18788966
O        0.00000000       3.36856000      -7.23136000      -0.02659925      -0.32785963      -0.13571166
O        3.13934000       3.36856000      -7.23154000       0.20670793      -0.47887853      -0.12517566
O        1.56967000       4.36645000      -4.61417000       0.13978585       0.09933503      -0.05251961
O        4.70900000       4.36645000      -4.61435000      -0.11822379       0.50241938      -0.15773009
O        1.56967000       4.36645000      -9.84873000      -0.05300785       0.26116162       0.07259731
O        4.70900000       4.36645000      -9.84891000       0.15409466       0.54312485       0.13393796
O        1.60563000       6.35992000      -2.12541000       0.16318693      -0.08838654       1.09702702
O        5.06490000       6.30108000      -1.82210000      -0.85984257      -0.03818326      -0.71570867
O        1.84908000       6.20539000      -7.15418000      -0.19126194       0.87742081      -1.73703217
O        4.85673000       6.39385000      -7.38322000       0.78481271      -0.61567758       0.34550760
O        3.20472000       7.27924000      -4.34748000       0.94342593       0.86818727      -0.34346313
O        0.03623000       7.25203000      -4.80963000      -0.08575413       0.66567629       0.82451987
O        3.22572000       7.46861000     -10.11330000       0.35731453      -0.45049034       0.75341064
O        0.15741000       7.61610000      -9.80246000       0.22901491      -1.26337508       0.25888639
O        0.31136000       9.39376000      -2.02031000      -1.23254818       0.18415194       1.29280146
O        3.33864000       9.49217000      -1.68507000      -0.15409415       0.21902296      -2.58072256
O        6.17985000       9.44454000      -7.06196000       0.98206045      -0.53935445      -0.55307103
O        3.08223000       9.34543000      -7.07948000       0.38031125      -0.84087068      -0.80135963
O        1.64983000      10.17813000      -4.61338000       1.32116510       0.29874801       0.08616323
O        4.86796000      10.61882000      -4.40423000      -0.40534954      -1.43382356       0.59813053
O        1.70350000      10.51632000      -9.65483000      -0.32713321      -0.12313685      -1.65535355
O        4.88010000      10.45968000      -9.81747000       2.50450717       1.48651519       2.00816111
Zn       1.56967000       0.37493000      -0.00603000      -0.00810712       0.97547067      -1.42214663
Zn       4.70901000       0.37493000      -0.00622000       0.00649989       0.98031304      -1.42245117
Zn       1.56967000       0.37493000      -5.24059000       0.00311373       1.02220446      -1.37052156
Zn       4.70901000       0.37493000      -5.24077000      -0.00436232       1.01399655      -1.37488035
Zn       3.13933000       1.37281000      -2.62340000      -0.00043904      -0.21600529       0.61506642
Zn       6.27867000       1.37281000      -2.62359000       0.00480126      -0.14776908       0.64525261
Zn       3.13933000       1.37281000      -7.85796000       0.01490719      -0.18784056       0.73237744
Zn       6.27867000       1.37281000      -7.85814000      -0.01062606      -0.21849018       0.71197011
Zn       0.00000000       3.36856000      -0.00594000      -0.11713565      -0.62279100      -0.42087823
Zn       3.13934000       3.36856000      -0.00613000       0.14577159      -0.56765821      -0.34957552
Zn       0.00000000       3.36856000      -5.24050000       0.12742222      -0.15984186      -0.07580803
Zn       3.13934000       3.36856000      -5.24068000      -0.11652417      -0.32840648      -0.09101536
Zn       1.56967000       4.36645000      -2.62331000      -0.14176972       0.71377200      -0.22949697
Zn       4.70900000       4.36645000      -2.62350000       0.26785253       0.54900947      -0.01417915
Zn       1.56967000       4.36645000      -7.85787000       0.08087258       0.14287620       0.40324200
Zn       4.70900000       4.36645000      -7.85805000      -0.04342825       0.16727935       0.16710589
Zn       1.67461000       6.21149000      -0.01002000      -0.06994246       1.22237116      -0.68371224
Zn       4.99019000       6.33409000     -10.33113000      -0.39918012       0.11282994      -0.14594527
Zn       1.81703000       6.34729000      -5.28425000      -1.26919010      -0.35497497       1.28282974
Zn       4.61843000       6.34420000      -5.40460000       0.81540227      -0.18057752       0.82550106
Zn       3.36543000       7.23236000      -2.25849000      -0.44173038       0.44908899      -0.44408486
Zn       0.00010000       7.60582000      -2.69543000       0.81611355      -1.61526419      -0.77949167
Zn       3.62826000       7.54220000      -8.18509000      -1.81805434      -0.03699370      -0.04932665
Zn       0.36873000       7.36003000      -7.84333000      -0.19559489       0.10507720       0.55224660
Zn       0.08051000       9.46809000      -0.01677000       1.40915267       0.23721012       0.41097293
Zn       3.37547000       9.76784000     -10.32986000      -3.69897766      -1.27045973      -0.01696847
Zn       0.04604000       9.32776000      -5.07144000      -1.02243003       0.08810651      -0.04814642
Zn       3.32882000       9.21555000      -5.19796000       0.04108998       0.83786645       2.09809653
Zn       1.76644000      10.30459000      -2.76109000       1.73610057      -0.58772394      -0.32293055
Zn       4.94399000      10.44496000      -2.39163000      -0.80373525      -0.80319517      -1.96754966
Zn       1.56048000      10.16870000      -7.91489000      -1.23610344      -0.38685314       1.34321419
Zn       4.60534000      10.10761000      -7.88954000       1.03214186       0.53674732      -0.83191619
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.4343333 magmom=0.0001181 free_energy=-276.43786759 stress="-0.0070482750362200275 -0.0003774836507712946 -0.00174044736628827 -0.0003774836507712946 0.02573842417536293 0.001378245083177786 -0.00174044736628827 0.001378245083177786 0.0068296428795323995" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00950756      -0.00728571       0.75557310
O        4.70901000       0.37493000      -1.99708000      -0.00577173      -0.01444903       0.75700783
O        1.56967000       0.37493000      -7.23145000      -0.00539538       0.00134498       0.68948346
O        4.70901000       0.37493000      -7.23163000       0.00952239       0.00942367       0.68773230
O        3.13933000       1.37281000      -4.61426000       0.00632259      -0.26288826       0.11840385
O        6.27867000       1.37281000      -4.61445000      -0.00351223      -0.25275019       0.10403313
O        3.13933000       1.37281000      -9.84882000       0.00614886      -0.08172900       0.09501653
O        6.27867000       1.37281000      -9.84900000       0.00658880      -0.07471505       0.10957948
O        0.00000000       3.36856000      -1.99680000       0.02439225      -0.60562807       0.16746263
O        3.13934000       3.36856000      -1.99698000       0.13706187      -0.40884097       0.18600148
O        0.00000000       3.36856000      -7.23136000       0.14435687      -0.34369754      -0.14547746
O        3.13934000       3.36856000      -7.23154000       0.05710347      -0.53109342      -0.12313269
O        1.56967000       4.36645000      -4.61417000       0.10550399       0.55531772      -0.25085253
O        4.70900000       4.36645000      -4.61435000      -0.08458360       0.57220855      -0.13038455
O        1.56967000       4.36645000      -9.84873000       0.07594912       0.14264759       0.21724371
O        4.70900000       4.36645000      -9.84891000      -0.01285832       0.20187346       0.06352906
O        1.62630000       6.24401000      -1.91996000      -0.26436329       0.55660671      -0.76823431
O        5.01085000       6.28552000      -1.86483000      -0.70980494       0.13923128      -0.95740494
O        1.93323000       6.32625000      -7.33683000       0.12459247       0.01244577       0.45398497
O        4.82818000       6.24159000      -7.35084000       0.39531970       1.40192624       0.15129486
O        3.11848000       7.30826000      -4.14171000       0.55288620       0.66527388      -2.20574748
O        6.20736000       7.29184000      -4.70130000       1.49344438       1.15831395       0.56482081
O        3.12526000       7.58068000     -10.02175000       1.22618171      -0.07901498      -0.22042655
O        0.10937000       7.52266000      -9.84455000       0.07353500      -0.48223786       0.45179842
O        0.08728000       9.34693000      -1.92842000       0.68273613       0.61951258      -0.34658194
O        3.10618000       9.46638000      -1.84067000       3.22124756      -0.82379167       1.89257076
O        0.06071000       9.23855000      -7.15925000      -2.35558734      -0.61287957       1.57879000
O        3.13551000       9.38875000      -7.10522000      -0.30460033      -0.87697627       1.10689543
O        1.58433000      10.32951000      -4.57228000       0.14388693      -0.05258546      -0.93356546
O        4.68201000      10.37064000      -4.22672000       0.75524764       0.12313531      -1.43534149
O        1.78249000      10.46939000      -9.68187000      -0.47011157      -0.01052946       0.43238984
O        5.09426000      10.51647000      -9.65203000      -1.29490714       0.90500759      -0.33043559
Zn       1.56967000       0.37493000      -0.00603000      -0.00007735       0.99718063      -1.41278518
Zn       4.70901000       0.37493000      -0.00622000      -0.00154157       0.99696680      -1.41509151
Zn       1.56967000       0.37493000      -5.24059000       0.00346010       1.04045555      -1.36181018
Zn       4.70901000       0.37493000      -5.24077000      -0.00412691       1.03752095      -1.35911377
Zn       3.13933000       1.37281000      -2.62340000       0.00465712      -0.15747103       0.62151790
Zn       6.27867000       1.37281000      -2.62359000       0.00018464      -0.10531990       0.64410473
Zn       3.13933000       1.37281000      -7.85796000      -0.00059853      -0.13982630       0.72681710
Zn       6.27867000       1.37281000      -7.85814000       0.00600988      -0.18635906       0.71009141
Zn       0.00000000       3.36856000      -0.00594000       0.01970021      -0.56250962      -0.42490128
Zn       3.13934000       3.36856000      -0.00613000       0.04517776      -0.62262084      -0.34300778
Zn       0.00000000       3.36856000      -5.24050000       0.06552148      -0.10989089      -0.04728780
Zn       3.13934000       3.36856000      -5.24068000      -0.05065517      -0.19620535      -0.07742374
Zn       1.56967000       4.36645000      -2.62331000      -0.10240183       0.42567532      -0.30903578
Zn       4.70900000       4.36645000      -2.62350000       0.17435311       0.45395396      -0.18963490
Zn       1.56967000       4.36645000      -7.85787000       0.14256245       0.17714587       0.26753322
Zn       4.70900000       4.36645000      -7.85805000      -0.11531087      -0.25872641       0.13807915
Zn       1.85031000       6.20466000      -0.03494000      -1.23218328       0.66179820       0.91147816
Zn       4.96916000       6.24044000     -10.43040000       0.26144777       0.83907548       0.79568464
Zn       1.81318000       6.47234000      -5.37488000      -0.59669973      -0.57658652       1.07003597
Zn       4.69499000       6.41823000      -5.39588000      -0.78710339      -0.95635437       0.72858666
Zn       3.30278000       7.25986000      -2.17121000      -0.13314625       0.23473791      -0.45757841
Zn       0.04231000       7.57341000      -2.68562000       0.41205080      -1.86238048      -0.06662663
Zn       3.57422000       7.57394000      -8.18129000      -0.60748023      -1.14268093       0.86136889
Zn       0.42693000       7.36515000      -7.83322000      -1.29153260      -0.01556869      -0.94967612
Zn       0.13561000       9.55975000      -0.04936000       1.99966087      -1.22074870       1.17461710
Zn       3.42819000       9.81765000     -10.40081000      -0.80788951      -0.49473851      -0.03706789
Zn       6.26060000       9.37036000      -5.03851000      -0.16462860      -0.11968711      -0.38878811
Zn       3.34858000       9.33698000      -5.06595000      -1.28238504      -0.39415606       0.12468552
Zn       1.87025000      10.19278000      -2.79787000      -2.10582273       0.54982611      -1.01693603
Zn       4.93457000      10.47345000      -2.42476000      -1.04459935      -0.95281377       0.00302348
Zn       1.43292000      10.14420000      -7.81964000       1.78242820       0.89591530      -1.82259679
Zn       4.56974000      10.06458000      -7.96548000       1.67092892       0.22121571       0.16571130
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.85715054 magmom=-0.0001699 free_energy=-276.85934128 stress="-0.003798722457303754 0.0010623594414641455 -0.0013586216162067718 0.0010623594414641455 0.026736458461496485 -8.077892182409757e-06 -0.0013586216162067718 -8.077892182409757e-06 0.008415383600634301" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00315567       0.00161390       0.75509750
O        4.70901000       0.37493000      -1.99708000      -0.00262360      -0.00166452       0.75683589
O        1.56967000       0.37493000      -7.23145000      -0.00248600       0.01743290       0.68915852
O        4.70901000       0.37493000      -7.23163000       0.00861350       0.01993377       0.68731414
O        3.13933000       1.37281000      -4.61426000       0.00728832      -0.23674606       0.11740749
O        6.27867000       1.37281000      -4.61445000      -0.00349143      -0.22570433       0.10699225
O        3.13933000       1.37281000      -9.84882000       0.01317797      -0.09209342       0.09772411
O        6.27867000       1.37281000      -9.84900000       0.00060771      -0.07646232       0.10654582
O        0.00000000       3.36856000      -1.99680000       0.01247886      -0.49716769       0.18149061
O        3.13934000       3.36856000      -1.99698000       0.06040808      -0.41589594       0.18598821
O        0.00000000       3.36856000      -7.23136000       0.17920203      -0.28926534      -0.15714813
O        3.13934000       3.36856000      -7.23154000       0.06388215      -0.41434138      -0.12822254
O        1.56967000       4.36645000      -4.61417000       0.06801312       0.72513551      -0.22874694
O        4.70900000       4.36645000      -4.61435000       0.02647349       0.64889733      -0.19822032
O        1.56967000       4.36645000      -9.84873000       0.24906040       0.28557884       0.10199391
O        4.70900000       4.36645000      -9.84891000      -0.08664780       0.09511900       0.01448919
O        1.58925000       6.25454000      -1.89060000      -0.12941942       0.43823950      -0.73075092
O        4.82353000       6.28969000      -2.07451000       0.71725008      -0.15759154       0.89657468
O        2.01191000       6.42276000      -7.43599000      -0.66559163      -1.06072078       1.17878251
O        4.90344000       6.34442000      -7.29073000       0.19732597      -0.15966989      -0.01376917
O        3.18730000       7.46846000      -4.37865000       0.36115458      -0.43479736      -0.17572932
O        0.10486000       7.51596000      -4.53177000       0.10418974      -1.19646612      -1.40161138
O        3.28927000       7.63151000     -10.00408000       0.42060056      -0.53518111      -0.79387480
O        0.10343000       7.32301000      -9.79970000       0.74503183       0.51718043      -0.55807769
O        0.05183000       9.42893000      -1.88983000       1.81063542      -0.30533697      -0.34173748
O        3.39319000       9.35520000      -1.80211000      -1.24969664       0.36803505      -0.86674154
O        6.11214000       9.02427000      -6.99523000       0.79010449       1.78213656      -0.82059428
O        3.14078000       9.25768000      -6.96442000      -0.09663896       0.67612805      -1.18271959
O        1.59492000      10.45743000      -4.68851000      -0.06711181      -0.22059333       0.71246046
O        4.74243000      10.22491000      -4.26507000       0.29513908       1.84773330      -0.21227221
O        1.76103000      10.42959000      -9.65144000       0.45976958       0.21760402       0.60132762
O        5.13923000      10.79244000      -9.58082000      -0.75603945      -0.87106094      -1.20448068
Zn       1.56967000       0.37493000      -0.00603000       0.00492921       0.99321542      -1.41583618
Zn       4.70901000       0.37493000      -0.00622000      -0.00806362       0.99037848      -1.41646297
Zn       1.56967000       0.37493000      -5.24059000       0.00060243       1.03377827      -1.36532457
Zn       4.70901000       0.37493000      -5.24077000      -0.00289878       1.03204612      -1.36202207
Zn       3.13933000       1.37281000      -2.62340000       0.00069509      -0.16953146       0.62517286
Zn       6.27867000       1.37281000      -2.62359000      -0.00056219      -0.14321237       0.63419245
Zn       3.13933000       1.37281000      -7.85796000      -0.00463763      -0.16972082       0.71714234
Zn       6.27867000       1.37281000      -7.85814000       0.00945026      -0.21095488       0.70875526
Zn       0.00000000       3.36856000      -0.00594000       0.10677936      -0.56305333      -0.39054369
Zn       3.13934000       3.36856000      -0.00613000      -0.03374402      -0.67185665      -0.32928262
Zn       0.00000000       3.36856000      -5.24050000       0.03906413      -0.11009935      -0.04334771
Zn       3.13934000       3.36856000      -5.24068000      -0.03658162      -0.14466402      -0.07677335
Zn       1.56967000       4.36645000      -2.62331000      -0.03910912       0.27976596      -0.32839212
Zn       4.70900000       4.36645000      -2.62350000       0.03665901       0.18178097      -0.33927431
Zn       1.56967000       4.36645000      -7.85787000       0.20172309       0.44949235       0.22580472
Zn       4.70900000       4.36645000      -7.85805000      -0.01376792       0.61731232       0.41984885
Zn       1.94227000       6.24149000      -0.00777000      -1.37196517       0.52482536       1.25992287
Zn       4.96079000       6.20422000      -0.01381000       0.10787927       0.88599314      -0.08950145
Zn       1.77288000       6.55445000      -5.39436000      -0.27308570      -0.31525622       0.52479124
Zn       4.73222000       6.44271000      -5.34201000       0.05709159      -0.00988078       0.83098561
Zn       3.23618000       7.30229000      -2.12744000      -0.30664988       0.63026144      -1.42880155
Zn       0.10339000       7.44368000      -2.67490000      -0.03837054      -0.58462176       1.31700891
Zn       3.48971000       7.54674000      -8.12820000       0.22137957      -0.41650098       1.24003928
Zn       0.40953000       7.36566000      -7.86867000      -1.27623244      -0.43779453      -0.30565101
Zn       0.28393000       9.58385000      -0.01419000      -0.62699588      -0.57791006       0.90082908
Zn       3.40968000       9.82883000     -10.45528000       0.26609387      -0.00287391       1.59497942
Zn       6.19528000       9.40257000      -5.03307000       1.44980903      -0.07466276      -0.74507043
Zn       3.28091000       9.41412000      -4.94982000      -1.57621798      -1.03753347      -1.42885100
Zn       1.88734000      10.09959000      -2.86085000      -0.76824573      -0.44154110       0.24985831
Zn       4.86751000      10.44711000      -2.47119000       0.04254056      -0.30756163       0.08637896
Zn       1.38466000      10.14482000      -7.80436000       0.44050212      -1.14929456       0.38814245
Zn       4.61673000      10.02840000      -8.01036000      -0.14188628      -0.53033433       1.16579651
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.56081099 magmom=0.0001076 free_energy=-276.56239946 stress="-0.006426593732755085 0.003235341255580004 0.0017964380971698674 0.003235341255580004 0.02575741339265959 0.00016382011607992628 0.0017964380971698674 0.00016382011607992628 0.011669162898323078" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00098957       0.01479036       0.75650643
O        4.70901000       0.37493000      -1.99708000       0.00212237       0.01983206       0.75707624
O        1.56967000       0.37493000      -7.23145000      -0.00019380       0.02833070       0.68785476
O        4.70901000       0.37493000      -7.23163000       0.01006317       0.03176774       0.68740170
O        3.13933000       1.37281000      -4.61426000       0.01999846      -0.22907050       0.11936291
O        6.27867000       1.37281000      -4.61445000      -0.01009271      -0.22850697       0.11586026
O        3.13933000       1.37281000      -9.84882000       0.01499019      -0.08621818       0.09476701
O        6.27867000       1.37281000      -9.84900000       0.00720324      -0.05365450       0.09830402
O        0.00000000       3.36856000      -1.99680000       0.03050880      -0.38240240       0.20944644
O        3.13934000       3.36856000      -1.99698000       0.01474815      -0.35712067       0.20265523
O        0.00000000       3.36856000      -7.23136000       0.09099072      -0.27736198      -0.17694933
O        3.13934000       3.36856000      -7.23154000       0.19458647      -0.38027437      -0.15172388
O        1.56967000       4.36645000      -4.61417000       0.07086630       0.59147707      -0.06745550
O        4.70900000       4.36645000      -4.61435000       0.10237174       0.76814347      -0.20520241
O        1.56967000       4.36645000      -9.84873000       0.37440976       0.53020263      -0.04779622
O        4.70900000       4.36645000      -9.84891000       0.02760912       0.32211186       0.03647150
O        1.57437000       6.32778000      -2.01256000       1.68026968      -1.33327633       1.23336689
O        4.75448000       6.27562000      -2.12394000       0.58300923       0.32385917       0.54582524
O        1.95288000       6.30042000      -7.29185000      -0.57405869       0.14072799      -0.50126544
O        5.01557000       6.44352000      -7.22734000      -0.85176556      -0.91977683      -0.25161853
O        3.34252000       7.54450000      -4.70082000      -0.58594111      -0.25237330       1.18309395
O        0.32166000       7.53032000      -4.58696000      -1.81972466       0.02739455       0.70154397
O        3.56199000       7.55745000     -10.13391000      -1.07632099      -0.34338791       1.14751101
O        0.26934000       7.21420000      -9.86554000       0.22186908       0.95494981      -0.21462276
O        0.37913000       9.46016000      -1.92775000      -1.37480049      -0.49068114       0.98608295
O        3.51927000       9.26691000      -1.82783000      -1.79332571       0.47760310      -0.00178728
O        6.03110000       9.15941000      -6.98789000       1.87564688       0.28534781      -1.03801468
O        3.11269000       9.24794000      -7.04101000      -0.34372166       0.48834105      -0.60090457
O        1.59309000      10.55182000      -4.69187000      -0.06345975      -0.13691908       0.06550169
O        4.86204000      10.51308000      -4.35331000      -1.30830165       0.16540557      -0.39098027
O        1.82831000      10.43820000      -9.50002000       0.30091731       0.18879475      -0.72322839
O        5.00259000      10.88508000      -9.79576000      -0.04715594      -2.17094528       0.66736063
Zn       1.56967000       0.37493000      -0.00603000       0.00654700       0.98237320      -1.41519005
Zn       4.70901000       0.37493000      -0.00622000      -0.00814114       0.98044532      -1.41330075
Zn       1.56967000       0.37493000      -5.24059000       0.00037188       1.02815357      -1.36690327
Zn       4.70901000       0.37493000      -5.24077000      -0.00082095       1.01778012      -1.36717777
Zn       3.13933000       1.37281000      -2.62340000      -0.00506488      -0.19331044       0.61742650
Zn       6.27867000       1.37281000      -2.62359000       0.00571434      -0.19008359       0.61726842
Zn       3.13933000       1.37281000      -7.85796000       0.00495542      -0.19158416       0.71748021
Zn       6.27867000       1.37281000      -7.85814000       0.00259717      -0.21682204       0.71554780
Zn       0.00000000       3.36856000      -0.00594000       0.09925276      -0.57074018      -0.34497683
Zn       3.13934000       3.36856000      -0.00613000      -0.04796887      -0.65691671      -0.32083118
Zn       0.00000000       3.36856000      -5.24050000       0.13606815      -0.09852007      -0.04737200
Zn       3.13934000       3.36856000      -5.24068000      -0.14334754      -0.10084328      -0.06794600
Zn       1.56967000       4.36645000      -2.62331000       0.04770978       0.19022808      -0.39630945
Zn       4.70900000       4.36645000      -2.62350000      -0.04764720      -0.07514609      -0.35926679
Zn       1.56967000       4.36645000      -7.85787000       0.07986984       0.20395579       0.31861050
Zn       4.70900000       4.36645000      -7.85805000       0.10392606       0.68547104       0.45561563
Zn       1.95892000       6.31460000     -10.37270000      -0.63668112      -0.00905583      -0.10804053
Zn       4.96138000       6.21909000      -0.07113000       0.43001726       0.26241868      -0.00524037
Zn       1.71560000       6.62047000      -5.38133000       1.04733646      -1.16509479       0.08856006
Zn       4.77609000       6.46065000      -5.23748000       0.92824601      -0.65246200      -0.09675739
Zn       3.15238000       7.38083000      -2.16124000       0.77164288      -0.04312300      -0.92559636
Zn       0.15751000       7.27428000      -2.60925000      -1.81432890       1.31068544      -0.71383926
Zn       3.40781000       7.48621000      -8.00045000       0.33817689      -0.44997954       0.19030061
Zn       0.31358000       7.34337000      -7.92661000      -0.22120933      -0.29854746       0.33093412
Zn       0.41660000       9.57328000     -10.39420000      -1.41327108      -0.02640402      -0.72249437
Zn       3.40442000       9.83727000     -10.43360000       0.55322608      -0.07428009       0.65758341
Zn       6.20636000       9.42644000      -5.06806000       0.62052273       0.08131607       0.27036923
Zn       3.12111000       9.44016000      -4.91166000       1.49056756       0.22553867      -1.61178326
Zn       1.84135000       9.98518000      -2.92603000       0.10006430       0.40598689       0.52545167
Zn       4.80415000      10.39459000      -2.52122000       1.96986635      -0.33925085      -0.35702935
Zn       1.36610000      10.08433000      -7.76820000       0.43945310      -0.84796210       1.34445203
Zn       4.66198000       9.96703000      -7.99560000      -0.61195849       1.10866315      -1.13398876
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-275.78177189 magmom=-0.0003037 free_energy=-275.78382878 stress="-0.01542334328138013 -0.00021508498222120608 0.0020856953013903322 -0.00021508498222120608 0.024606842634062737 -0.00031492770737601817 0.0020856953013903322 -0.00031492770737601817 0.011469343324223847" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00533645       0.03351876       0.73420620
O        4.70901000       0.37493000      -1.99708000       0.01197689       0.01604616       0.73817377
O        1.56967000       0.37493000      -7.23145000       0.00420703       0.03059643       0.70871631
O        4.70901000       0.37493000      -7.23163000       0.00214228       0.01943252       0.70934415
O        3.13933000       1.37281000      -4.61426000       0.02464844      -0.17313757       0.10559607
O        6.27867000       1.37281000      -4.61445000      -0.01517873      -0.17365340       0.11797890
O        3.13933000       1.37281000      -9.84882000       0.01376988      -0.12081604       0.10448856
O        6.27867000       1.37281000      -9.84900000       0.00868440      -0.10545790       0.09402368
O        0.00000000       3.36856000      -1.99680000      -0.00051694      -0.32512121       0.11210236
O        3.13934000       3.36856000      -1.99698000       0.20425014      -0.51429596       0.11114663
O        0.00000000       3.36856000      -7.23136000      -0.00178761      -0.43663511      -0.07149196
O        3.13934000       3.36856000      -7.23154000       0.20640205      -0.41161288      -0.06449476
O        1.56967000       4.36645000      -4.61417000       0.02219704       0.73518306      -0.00612465
O        4.70900000       4.36645000      -4.61435000       0.14839753       0.99752363      -0.01731047
O        1.56967000       4.36645000      -9.84873000       0.28403824       0.54778209       0.10773451
O        4.70900000       4.36645000      -9.84891000       0.23498344       0.50736544      -0.03864845
O        1.80888000       6.18235000      -1.92871000      -1.04914021       0.38497470       0.14355458
O        4.81576000       6.31234000      -2.05853000      -0.61234336      -0.09845036      -0.45809107
O        1.74391000       6.19302000      -7.21519000       0.19978774       1.45573672      -0.77062747
O        4.95715000       6.35761000      -7.20618000      -0.65277622      -0.12036470       0.07176716
O        3.37381000       7.57621000      -4.80146000      -0.92828210       0.00558480       0.95851607
O        0.18743000       7.51154000      -4.54058000      -0.22148054       0.26555668       0.30808389
O        3.61360000       7.41506000     -10.02746000      -1.16592736       0.56534642       1.36283162
O        0.42872000       7.35445000      -9.96341000      -2.00461853       1.10220457       0.93438670
O        0.44590000       9.36992000      -1.76189000      -1.89162960      -0.30131449      -1.18030768
O        3.27887000       9.31324000      -1.89744000       0.81437479       0.85369913       0.29680479
O        6.22715000       9.34810000      -7.15282000      -3.82840356      -2.41375900       2.18363686
O        3.06062000       9.32783000      -7.25434000       1.68445496      -1.10465603       1.42076189
O        1.56053000      10.62207000      -4.66679000      -0.62806772      -0.37929019      -0.17072929
O        4.68326000      10.87404000      -4.49364000       0.31725105      -2.38398863       0.86529170
O        1.93639000      10.49227000      -9.44723000      -1.30082067       0.03347499      -0.37796646
O        4.92929000      10.55059000      -9.87917000       3.28540897       0.21645365       1.18120896
Zn       1.56967000       0.37493000      -0.00603000       0.00352639       0.99061309      -1.40081326
Zn       4.70901000       0.37493000      -0.00622000      -0.00636177       0.98775687      -1.40328088
Zn       1.56967000       0.37493000      -5.24059000      -0.00019926       1.01511882      -1.38519439
Zn       4.70901000       0.37493000      -5.24077000      -0.00079068       1.00024772      -1.38537816
Zn       3.13933000       1.37281000      -2.62340000       0.00366881      -0.16043195       0.66008874
Zn       6.27867000       1.37281000      -2.62359000       0.00110637      -0.22006636       0.63735634
Zn       3.13933000       1.37281000      -7.85796000       0.00554973      -0.18851131       0.69145148
Zn       6.27867000       1.37281000      -7.85814000      -0.00105985      -0.17930962       0.69847405
Zn       0.00000000       3.36856000      -0.00594000       0.11169436      -0.50063136      -0.23661466
Zn       3.13934000       3.36856000      -0.00613000      -0.08431091      -0.49108444      -0.30968997
Zn       0.00000000       3.36856000      -5.24050000       0.21164251      -0.22706581      -0.17391993
Zn       3.13934000       3.36856000      -5.24068000      -0.20926382      -0.19178993      -0.15572376
Zn       1.56967000       4.36645000      -2.62331000       0.14328848      -0.30388247      -0.36735039
Zn       4.70900000       4.36645000      -2.62350000      -0.17115921      -0.11443253      -0.13150761
Zn       1.56967000       4.36645000      -7.85787000      -0.05922147      -0.53325707       0.04692933
Zn       4.70900000       4.36645000      -7.85805000       0.08008238       0.37317793       0.27211397
Zn       1.95400000       6.38891000     -10.25973000       0.99138239      -1.28213492      -0.73589551
Zn       4.99281000       6.25011000      -0.13395000       0.75523902      -0.19887132       0.94254227
Zn       1.70566000       6.63030000      -5.35527000       0.49888578      -1.01039418       0.70551646
Zn       4.87653000       6.44249000      -5.12081000       0.08058819      -1.00870288      -0.58253172
Zn       3.10263000       7.46910000      -2.25873000       1.35713029      -0.64407801      -0.50720462
Zn       0.14539000       7.14002000      -2.55412000       0.98416477       0.93755949       0.06867785
Zn       3.33546000       7.39238000      -7.84120000       0.17889894      -0.33001125      -0.27251056
Zn       0.18568000       7.29843000      -7.97944000      -0.03419651      -0.27112333      -0.16096881
Zn       0.48682000       9.55722000     -10.32519000      -0.80405795       0.24836219       0.06024594
Zn       3.40934000       9.82795000     -10.37341000      -1.89369571      -1.59359586      -1.13845437
Zn       6.26248000       9.46068000      -5.10567000      -1.06670508       1.07912183       0.24307251
Zn       3.02395000       9.47657000      -4.96688000       2.34984947       0.36675907      -1.85941768
Zn       1.79198000       9.87994000      -2.97309000      -0.88227785       0.93406786       1.02551583
Zn       4.83564000      10.31283000      -2.60098000       1.01884717      -0.42709766      -0.92008753
Zn       1.40035000       9.98422000      -7.67900000       3.82553739       2.44121028      -2.35629501
Zn       4.67786000       9.95327000      -8.03447000      -0.54844768       0.79455085      -0.78370901
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.76332699 magmom=0.0009102 free_energy=-276.76412824 stress="-0.007957071738841342 -0.00035764983870122894 -0.0012923740947899372 -0.00035764983870122894 0.02526925880979626 0.00011130866452847944 -0.0012923740947899372 0.00011130866452847944 0.009339238611863285" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.01211320       0.03522186       0.72636877
O        4.70901000       0.37493000      -1.99708000       0.01862823       0.01320968       0.73036980
O        1.56967000       0.37493000      -7.23145000       0.00172635       0.00741352       0.72544604
O        4.70901000       0.37493000      -7.23163000      -0.00053868       0.02446392       0.72043941
O        3.13933000       1.37281000      -4.61426000       0.01872108      -0.12520624       0.09867255
O        6.27867000       1.37281000      -4.61445000      -0.01090583      -0.12704118       0.12045928
O        3.13933000       1.37281000      -9.84882000       0.01055453      -0.11824328       0.10492206
O        6.27867000       1.37281000      -9.84900000       0.00907339      -0.10840662       0.08742291
O        0.00000000       3.36856000      -1.99680000      -0.02439207      -0.27680027       0.04603615
O        3.13934000       3.36856000      -1.99698000       0.21952671      -0.61891104       0.04608651
O        0.00000000       3.36856000      -7.23136000       0.07789255      -0.47326734       0.00476564
O        3.13934000       3.36856000      -7.23154000      -0.04063535      -0.42065889       0.00122260
O        1.56967000       4.36645000      -4.61417000       0.00214477       0.98205124      -0.02680049
O        4.70900000       4.36645000      -4.61435000       0.14194781       0.74814202       0.15884526
O        1.56967000       4.36645000      -9.84873000       0.11182817       0.64070453       0.26692298
O        4.70900000       4.36645000      -9.84891000       0.33791205       0.68154858      -0.20920873
O        1.88457000       6.11380000      -1.78631000      -1.00488608       1.42720906      -0.24141891
O        4.75392000       6.33189000      -2.06113000      -0.43839563      -0.32748103       0.08976044
O        1.56832000       6.34393000      -7.28340000       0.42493481      -0.47667625       0.71627150
O        4.76938000       6.22125000      -7.15846000       0.89661548       0.08282717       0.66861267
O        3.20645000       7.60079000      -4.65828000       0.19990791      -0.48072876       1.11861332
O        6.24937000       7.58071000      -4.38957000       1.49506859      -0.16725533      -0.31783058
O        3.45342000       7.38903000      -9.64966000       0.90191150       0.47891366      -0.77420984
O        0.24420000       7.64332000      -9.89401000       0.23451638      -2.38832311      -0.22499423
O        0.06704000       9.19897000      -1.78068000       0.72818978       0.40306526      -1.25760807
O        3.18312000       9.50833000      -1.88061000       0.68024865      -0.73437609       0.48840734
O        6.05476000       9.16543000      -7.00648000       1.73436666       0.06507519      -0.88437692
O        3.25043000       9.21775000      -7.18062000      -0.83537363       0.11041421       1.20515714
O        1.43407000      10.61327000      -4.67170000       0.97408643      -0.14013615       0.27790536
O        4.54683000      10.75566000      -4.48104000       0.41013460      -1.34705453       0.00285940
O        1.84816000      10.56884000      -9.47549000       1.04570410       0.24361466       0.34842558
O        5.26438000      10.21220000      -9.77429000      -4.19143122       1.95957757      -0.41466162
Zn       1.56967000       0.37493000      -0.00603000       0.00128495       0.98824952      -1.39917701
Zn       4.70901000       0.37493000      -0.00622000      -0.00473601       0.98745630      -1.40467936
Zn       1.56967000       0.37493000      -5.24059000       0.00041707       0.99669945      -1.40823403
Zn       4.70901000       0.37493000      -5.24077000      -0.00214389       0.98735894      -1.40220396
Zn       3.13933000       1.37281000      -2.62340000       0.00840908      -0.14289811       0.69070080
Zn       6.27867000       1.37281000      -2.62359000      -0.00404966      -0.24838792       0.65297669
Zn       3.13933000       1.37281000      -7.85796000      -0.00896086      -0.18725827       0.69053161
Zn       6.27867000       1.37281000      -7.85814000       0.00792370      -0.16964875       0.69775135
Zn       0.00000000       3.36856000      -0.00594000       0.09032694      -0.49545523      -0.19750031
Zn       3.13934000       3.36856000      -0.00613000      -0.05811469      -0.41497793      -0.34514153
Zn       0.00000000       3.36856000      -5.24050000       0.15028563      -0.36090223      -0.28215266
Zn       3.13934000       3.36856000      -5.24068000      -0.12532649      -0.28706636      -0.24871537
Zn       1.56967000       4.36645000      -2.62331000       0.20160188      -0.25441312      -0.16605673
Zn       4.70900000       4.36645000      -2.62350000      -0.27976036      -0.07966012       0.05161592
Zn       1.56967000       4.36645000      -7.85787000      -0.02316865       0.03052465       0.22316778
Zn       4.70900000       4.36645000      -7.85805000      -0.00932155       0.13122892       0.18660466
Zn       1.97568000       6.40409000     -10.18498000      -1.32504091      -0.64057597      -0.80999664
Zn       5.05896000       6.27893000      -0.14501000      -0.59432896       0.73604644       1.43578984
Zn       1.72865000       6.57730000      -5.30062000      -0.82601609      -0.67364794       0.24671013
Zn       4.98147000       6.36557000      -5.03985000      -1.40670058      -0.50290821      -1.07532220
Zn       3.12340000       7.52601000      -2.38902000       0.66231594      -0.41335673      -0.56272431
Zn       0.17243000       7.06390000      -2.49903000       0.96357418       1.18528635       0.33955648
Zn       3.27169000       7.27938000      -7.69300000       0.04353253       0.23650421      -0.21671346
Zn       0.04686000       7.24196000      -8.03435000      -1.08681350       0.45082843       0.83543698
Zn       0.51985000       9.54511000     -10.27074000       1.39098340      -1.29636015      -2.19911008
Zn       3.35824000       9.75118000     -10.35456000       0.74391573      -0.29926509      -0.16583112
Zn       6.25929000       9.54550000      -5.12953000      -2.00953261      -0.09706431       0.03204315
Zn       3.05090000       9.53657000      -5.12234000       1.35391107       0.60466957      -0.56728877
Zn       1.70176000       9.82808000      -2.98034000      -1.44082573       0.61009391       0.94988829
Zn       4.92919000      10.20334000      -2.72794000       0.23431623      -0.59515406       0.06292289
Zn       1.56051000       9.96590000      -7.67004000      -1.03053403      -0.23306057      -0.23894308
Zn       4.66367000       9.98639000      -8.11668000       0.26560740      -0.12577162       1.19121073
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.96715602 magmom=-0.0001581 free_energy=-276.96754622 stress="-0.006080586536792386 0.001004211657511661 -0.002807155554269838 0.001004211657511661 0.025783568548998766 -0.00017945286822150587 -0.002807155554269838 -0.00017945286822150587 0.0024305009881217714" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.01177874       0.01490991       0.72708998
O        4.70901000       0.37493000      -1.99708000       0.01569524       0.01603711       0.72846194
O        1.56967000       0.37493000      -7.23145000       0.00396539       0.00765186       0.72696980
O        4.70901000       0.37493000      -7.23163000      -0.00151464       0.02773842       0.72225342
O        3.13933000       1.37281000      -4.61426000       0.01844644      -0.11702945       0.09927508
O        6.27867000       1.37281000      -4.61445000      -0.00706336      -0.12793118       0.11753725
O        3.13933000       1.37281000      -9.84882000       0.00871448      -0.11825219       0.10723867
O        6.27867000       1.37281000      -9.84900000       0.01359729      -0.10454669       0.09006037
O        0.00000000       3.36856000      -1.99680000       0.04552428      -0.29131593       0.05460451
O        3.13934000       3.36856000      -1.99698000      -0.00386209      -0.54223958       0.04652129
O        0.00000000       3.36856000      -7.23136000       0.12187975      -0.51674447       0.01124124
O        3.13934000       3.36856000      -7.23154000      -0.10918657      -0.41374590       0.00997518
O        1.56967000       4.36645000      -4.61417000       0.01312211       0.87745939       0.10252631
O        4.70900000       4.36645000      -4.61435000       0.10656193       0.11010352       0.29243280
O        1.56967000       4.36645000      -9.84873000       0.13829043       0.58184926       0.34741987
O        4.70900000       4.36645000      -9.84891000       0.30080791       0.73682613      -0.02447695
O        1.75395000       6.30360000      -1.71007000       0.57983386      -0.60697319       0.04415900
O        4.64165000       6.28421000      -2.03932000       0.97976643       0.00640402       0.59472534
O        1.50090000       6.39733000      -7.22179000       0.10528862      -0.98505610       0.33795117
O        4.76396000       6.14238000      -7.00276000       0.33730464       0.53238500      -0.20490698
O        3.09801000       7.53269000      -4.36196000       0.40415293      -0.12532833      -1.93346929
O        0.05920000       7.57379000      -4.34361000       0.17999628      -0.97542920      -0.85546198
O        3.44623000       7.44746000      -9.49495000      -0.11096360      -0.14963000      -1.21338788
O        0.13226000       7.50471000      -9.88413000       1.34217932      -0.02247338      -0.21030313
O        6.22409000       9.09513000      -1.99137000       2.43856496      -0.09743416       1.92904996
O        3.22006000       9.54143000      -1.80488000      -0.64007935      -0.58656182      -0.99852969
O        6.17535000       9.01927000      -7.02745000       0.76562311       1.28498394      -1.07002120
O        3.31481000       9.13036000      -6.97014000      -0.20758314       0.12131184      -2.83128095
O        1.48668000      10.56707000      -4.64104000       0.22594362      -0.24442715      -0.23172866
O        4.53968000      10.42700000      -4.48954000       1.10979184       1.47288639      -0.82400381
O        1.89656000      10.65266000      -9.44742000      -0.38838568      -0.78993577       0.05891407
O        5.02713000      10.24069000      -9.84925000       1.39776965       0.74596272      -0.30826494
Zn       1.56967000       0.37493000      -0.00603000       0.00212574       0.98994396      -1.40258943
Zn       4.70901000       0.37493000      -0.00622000      -0.00330396       0.99340890      -1.40292942
Zn       1.56967000       0.37493000      -5.24059000      -0.00073257       0.99737940      -1.40758194
Zn       4.70901000       0.37493000      -5.24077000       0.00056918       0.99137938      -1.40135158
Zn       3.13933000       1.37281000      -2.62340000      -0.00190068      -0.15038890       0.69137087
Zn       6.27867000       1.37281000      -2.62359000       0.00350789      -0.23488191       0.65989258
Zn       3.13933000       1.37281000      -7.85796000      -0.01053967      -0.19205540       0.68631309
Zn       6.27867000       1.37281000      -7.85814000       0.01061420      -0.16551681       0.69718751
Zn       0.00000000       3.36856000      -0.00594000       0.02060446      -0.45428333      -0.22229750
Zn       3.13934000       3.36856000      -0.00613000       0.01380119      -0.38188004      -0.34212762
Zn       0.00000000       3.36856000      -5.24050000       0.11285539      -0.41565073      -0.29366439
Zn       3.13934000       3.36856000      -5.24068000      -0.07757012      -0.30839454      -0.25005818
Zn       1.56967000       4.36645000      -2.62331000       0.30436503       0.40477591       0.23604004
Zn       4.70900000       4.36645000      -2.62350000      -0.25912812       0.10975942       0.17638335
Zn       1.56967000       4.36645000      -7.85787000      -0.06545023       0.24225199       0.32768811
Zn       4.70900000       4.36645000      -7.85805000      -0.00993388      -0.10589242       0.08925429
Zn       1.94118000       6.38636000     -10.16197000      -0.22396587       0.00369900      -0.51019066
Zn       5.08200000       6.33260000      -0.08911000      -1.70256026      -0.28824148       0.00752199
Zn       1.71022000       6.50151000      -5.23898000      -0.67505058      -0.07020944       0.49636714
Zn       5.00518000       6.28389000      -5.02111000      -0.51766913       0.83136753       0.03969768
Zn       3.17514000       7.55078000      -2.51854000       0.28866218      -0.30275427       1.36073433
Zn       0.23490000       7.06157000      -2.44208000      -1.41917319       0.94427632      -0.55450777
Zn       3.22444000       7.19624000      -7.58018000       0.28367571       0.19748385      -0.16856366
Zn       6.16490000       7.21366000      -8.03325000      -0.25008558       0.20565353       1.55863304
Zn       0.56909000       9.49189000     -10.30582000      -1.50402638      -0.04542974      -0.63331910
Zn       3.34014000       9.66664000     -10.35358000      -0.53505402      -0.64482463      -0.55654241
Zn       6.16659000       9.61232000      -5.14872000       0.06458593      -0.84232228      -0.57577862
Zn       3.13047000       9.60901000      -5.26729000      -1.55669682      -0.39629094       2.34691509
Zn       1.56373000       9.81519000      -2.93300000       0.58100952       0.02391798       0.93501724
Zn       5.00473000      10.09209000      -2.82708000      -1.68289988       0.00585117       1.48371219
Zn       1.65486000       9.94731000      -7.68305000      -0.97401270      -0.63054675      -0.09673855
Zn       4.65797000      10.00139000      -8.11184000       0.61097389      -1.03303975       1.58294049
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.21128461 magmom=-0.0001799 free_energy=-277.21222443 stress="-0.012510165964094438 0.0004664661874961246 0.002440987210290967 0.0004664661874961246 0.02247756273089165 -0.0005609148631511476 0.002440987210290967 -0.0005609148631511476 0.009200002377166132" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00745436       0.01912668       0.71786531
O        4.70901000       0.37493000      -1.99708000       0.00983266       0.02333104       0.71701930
O        1.56967000       0.37493000      -7.23145000       0.00683868       0.01002611       0.73175843
O        4.70901000       0.37493000      -7.23163000      -0.00531070       0.01418126       0.73207629
O        3.13933000       1.37281000      -4.61426000       0.01824234      -0.10563103       0.10086378
O        6.27867000       1.37281000      -4.61445000      -0.01000247      -0.12671458       0.11586096
O        3.13933000       1.37281000      -9.84882000       0.00987743      -0.14556179       0.10605573
O        6.27867000       1.37281000      -9.84900000       0.00793584      -0.14319983       0.08970823
O        0.00000000       3.36856000      -1.99680000       0.07206991      -0.32686818       0.02086147
O        3.13934000       3.36856000      -1.99698000       0.01361871      -0.48690613      -0.00028436
O        0.00000000       3.36856000      -7.23136000      -0.02304454      -0.56287207       0.05198174
O        3.13934000       3.36856000      -7.23154000       0.05514865      -0.41176326       0.05406546
O        1.56967000       4.36645000      -4.61417000       0.02429754       0.51324476       0.32851320
O        4.70900000       4.36645000      -4.61435000       0.02317918      -0.16222610       0.42379448
O        1.56967000       4.36645000      -9.84873000       0.20398316       0.23580614       0.33786791
O        4.70900000       4.36645000      -9.84891000       0.20206810       0.65005186       0.22157502
O        1.76175000       6.36447000      -1.65890000       0.80534696      -0.75262729      -1.26666404
O        4.73106000       6.25431000      -1.92434000       0.21877335       0.49529616      -0.80670442
O        1.48406000       6.24266000      -7.10446000       0.23876095       0.19969776      -0.76931795
O        4.82760000       6.17546000      -6.92105000      -0.85363235      -0.12359460      -0.94941830
O        3.11680000       7.44940000      -4.47670000       1.32186422       0.36256530      -0.59798617
O        0.17905000       7.39016000      -4.45451000      -1.15596445       0.85143943       0.74789552
O        3.44310000       7.47134000      -9.60910000       0.17664691      -0.33329158       0.17791334
O        0.29100000       7.33548000      -9.88392000      -0.93626950       1.04070083       1.19804645
O        0.22727000       9.03701000      -1.82517000      -2.12058338       0.47402997       0.38904770
O        3.17065000       9.44450000      -1.92439000       1.00149963       0.07331692      -0.17601129
O        0.14034000       9.13686000      -7.24995000      -2.74709831      -0.42259474       1.39004323
O        3.30721000       9.10625000      -7.18941000       0.15349368      -0.23585147       1.44018144
O        1.58762000      10.47451000      -4.63774000      -1.09816835      -0.28915982       0.29004676
O        4.68542000      10.43994000      -4.61227000      -1.27788092       1.53360075       1.22583235
O        1.89187000      10.57370000      -9.43158000      -0.22973982      -0.64765429      -1.22803609
O        4.99554000      10.45099000      -9.96941000       0.50529755      -1.00030632       1.34773108
Zn       1.56967000       0.37493000      -0.00603000       0.00125251       0.99943140      -1.39336435
Zn       4.70901000       0.37493000      -0.00622000      -0.00484146       0.99995245      -1.39098036
Zn       1.56967000       0.37493000      -5.24059000      -0.00310770       0.99740405      -1.41006943
Zn       4.70901000       0.37493000      -5.24077000       0.00088396       0.98777317      -1.40989494
Zn       3.13933000       1.37281000      -2.62340000      -0.00455494      -0.16681598       0.69210909
Zn       6.27867000       1.37281000      -2.62359000       0.00538719      -0.22455888       0.66925190
Zn       3.13933000       1.37281000      -7.85796000      -0.00079877      -0.18803275       0.67131896
Zn       6.27867000       1.37281000      -7.85814000      -0.00060256      -0.14488911       0.68993742
Zn       0.00000000       3.36856000      -0.00594000       0.04094376      -0.36170578      -0.19670805
Zn       3.13934000       3.36856000      -0.00613000      -0.02371963      -0.33715858      -0.27655049
Zn       0.00000000       3.36856000      -5.24050000       0.15520989      -0.47460874      -0.33604923
Zn       3.13934000       3.36856000      -5.24068000      -0.12287301      -0.35818973      -0.27489364
Zn       1.56967000       4.36645000      -2.62331000       0.27151909       0.52196279       0.37293083
Zn       4.70900000       4.36645000      -2.62350000      -0.19476607       0.07522242       0.28838353
Zn       1.56967000       4.36645000      -7.85787000      -0.09394995       0.09915209       0.23782664
Zn       4.70900000       4.36645000      -7.85805000       0.03147886      -0.17012186       0.08954711
Zn       1.89558000       6.36481000     -10.17161000       0.83865572      -0.50439757      -0.25271585
Zn       5.00918000       6.36978000      -0.02878000      -1.11493020      -0.20101633       0.57951867
Zn       1.65610000       6.41998000      -5.15993000       0.22606994      -0.87830670      -0.12293391
Zn       4.99078000       6.25082000      -5.00276000      -0.79421218       0.76782811       0.53845772
Zn       3.23971000       7.55008000      -2.56435000      -0.06866396      -1.26528062       0.69033952
Zn       0.21943000       7.10951000      -2.42090000      -0.76829663      -0.07488324      -0.61784469
Zn       3.19274000       7.12978000      -7.49201000      -0.31668423      -0.05051690      -0.91990694
Zn       6.01081000       7.20342000      -7.95506000       1.88348042       0.54777183      -0.13874189
Zn       0.54503000       9.43658000     -10.38043000      -1.32319255       0.60540434       0.90344519
Zn       3.30523000       9.55453000     -10.37959000       0.48780808      -0.02348880       0.01060409
Zn       6.10592000       9.61398000      -5.20924000       3.53636612      -1.93787548      -1.91438249
Zn       3.13431000       9.64709000      -5.30169000      -0.45035038      -1.23313130       0.34121620
Zn       1.47512000       9.81558000      -2.85210000       1.99182868       1.07366069      -1.53877197
Zn       4.99356000       9.97706000      -2.83128000      -1.01172995      -0.59551666       1.64050510
Zn       1.68647000       9.90137000      -7.70677000       0.37700549       0.80861234      -1.11732713
Zn       4.69075000       9.96677000      -8.03698000       1.84575814       0.48672743      -2.26643917
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.1442446 magmom=-0.0002359 free_energy=-277.14480012 stress="-0.013083483554723956 0.0008236296690817373 0.0017674101926328648 0.0008236296690817373 0.01893992010371994 -0.0002551494852021249 0.0017674101926328648 -0.0002551494852021249 0.007380770145113829" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00731445       0.03786150       0.71473925
O        4.70901000       0.37493000      -1.99708000       0.01280987       0.02829935       0.71620664
O        1.56967000       0.37493000      -7.23145000       0.00290891       0.01170310       0.74064008
O        4.70901000       0.37493000      -7.23163000      -0.00334517       0.00106514       0.74287576
O        3.13933000       1.37281000      -4.61426000       0.00519851      -0.07114886       0.11442255
O        6.27867000       1.37281000      -4.61445000       0.00274599      -0.08997681       0.12859137
O        3.13933000       1.37281000      -9.84882000       0.00483758      -0.12806805       0.09001685
O        6.27867000       1.37281000      -9.84900000       0.01141766      -0.11050993       0.07628227
O        0.00000000       3.36856000      -1.99680000       0.09193307      -0.27986320      -0.00934205
O        3.13934000       3.36856000      -1.99698000       0.17172159      -0.51894760      -0.01575314
O        0.00000000       3.36856000      -7.23136000      -0.08436899      -0.69248751       0.07429126
O        3.13934000       3.36856000      -7.23154000       0.08219525      -0.61776125       0.07637904
O        1.56967000       4.36645000      -4.61417000       0.02490701      -0.00893530       0.44998744
O        4.70900000       4.36645000      -4.61435000       0.05909991      -0.28744571       0.46143414
O        1.56967000       4.36645000      -9.84873000       0.19027425       0.15086067       0.11117650
O        4.70900000       4.36645000      -9.84891000       0.14482088       0.63016516       0.07577126
O        1.95870000       6.24768000      -1.84479000      -1.17479486       0.26497910      -0.25438649
O        4.88754000       6.30991000      -1.93433000      -1.20122494      -0.64994703       0.20839890
O        1.50892000       6.11852000      -7.11241000      -0.50218438       1.22021805       0.20741843
O        4.71972000       6.16722000      -7.01057000       0.35833307      -0.90298642       0.22941163
O        3.37799000       7.41648000      -4.85377000      -1.44632701       0.40375711       1.41418085
O        0.09920000       7.35201000      -4.44450000       0.61952692       0.88412482       0.36188030
O        3.45404000       7.43038000      -9.72101000      -0.88040116       0.48795971       0.48316612
O        0.32099000       7.37875000      -9.63269000      -0.62888653      -0.05635993      -1.03268306
O        0.17584000       9.07914000      -1.67996000      -0.68819470      -0.10254307      -2.81667490
O        3.27518000       9.33923000      -2.10105000      -1.47401914      -0.07974020       1.57536304
O        6.23877000       9.24253000      -7.22447000       2.13216694      -1.14623288       0.78327113
O        3.32423000       9.04947000      -7.23625000      -0.15458055       0.59732379       0.91953075
O        1.47482000      10.30619000      -4.59459000       0.36980863       0.26095274      -0.38911814
O        4.70818000      10.73542000      -4.53220000       0.23818779      -2.23307087       0.28887985
O        1.83183000      10.33106000      -9.64613000       0.78879543       0.68508509       0.68604125
O        5.12640000      10.49631000      -9.79817000      -1.14945972      -0.86411915      -0.80977237
Zn       1.56967000       0.37493000      -0.00603000       0.00332573       0.99068025      -1.38782434
Zn       4.70901000       0.37493000      -0.00622000      -0.00723823       0.99198596      -1.38892370
Zn       1.56967000       0.37493000      -5.24059000      -0.00252243       0.97692395      -1.43101167
Zn       4.70901000       0.37493000      -5.24077000      -0.00018054       0.97490171      -1.43366018
Zn       3.13933000       1.37281000      -2.62340000       0.00576271      -0.18693630       0.69879917
Zn       6.27867000       1.37281000      -2.62359000       0.00030638      -0.25142062       0.67295936
Zn       3.13933000       1.37281000      -7.85796000       0.00419873      -0.14903194       0.70286077
Zn       6.27867000       1.37281000      -7.85814000      -0.00707828      -0.12299783       0.71780573
Zn       0.00000000       3.36856000      -0.00594000      -0.00809437      -0.37040132      -0.19557053
Zn       3.13934000       3.36856000      -0.00613000       0.00965918      -0.44084801      -0.27614985
Zn       0.00000000       3.36856000      -5.24050000       0.03670719      -0.55036641      -0.43982198
Zn       3.13934000       3.36856000      -5.24068000      -0.01882833      -0.45946110      -0.40180525
Zn       1.56967000       4.36645000      -2.62331000       0.24762954       0.30546884       0.39301157
Zn       4.70900000       4.36645000      -2.62350000      -0.12908182       0.09533705       0.37245603
Zn       1.56967000       4.36645000      -7.85787000      -0.10610917      -0.54031504       0.03427611
Zn       4.70900000       4.36645000      -7.85805000       0.05979797      -0.31095798       0.09332105
Zn       1.88295000       6.31419000     -10.20592000      -0.21215319       0.05677218      -0.56591661
Zn       4.85425000       6.39241000     -10.40450000       1.03022225      -0.65316052      -0.18819246
Zn       1.60914000       6.28612000      -5.07175000       0.77596026       0.54984428      -0.52718870
Zn       4.92315000       6.25994000      -4.95842000      -0.60913277       0.00622960      -0.68524145
Zn       3.31346000       7.47268000      -2.55825000      -0.04588515      -1.37449702      -0.81126653
Zn       0.15537000       7.17245000      -2.43717000       1.86818014       0.16336939      -0.32085164
Zn       3.13679000       7.05627000      -7.44347000      -0.84848163       0.86451993      -0.53442115
Zn       5.94532000       7.22520000      -7.86727000       2.03154183       0.32308229       0.13139789
Zn       0.43196000       9.40877000     -10.39391000      -1.52295905      -0.00187912       2.06907514
Zn       3.28526000       9.41455000     -10.41549000       1.65334776       0.11838031      -0.01764665
Zn       6.19856000       9.52090000      -5.37077000      -1.01103549       0.26771345       1.46566804
Zn       3.10821000       9.62190000      -5.30001000       1.37392820      -0.36846809       0.60433790
Zn       1.47748000       9.86465000      -2.82198000       0.78702511       0.04032658       0.14861522
Zn       4.92084000       9.81885000      -2.74498000       0.94932624       1.39401438      -1.46482869
Zn       1.72285000       9.87751000      -7.79566000      -0.65625273      -0.12274417      -0.97693362
Zn       4.81990000       9.94861000      -8.07185000      -1.56847366       0.95972379      -1.45995552
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.97158648 magmom=-0.0004263 free_energy=-276.97324912 stress="-0.011148288065195565 0.0030554747500657078 -0.0008155048345091918 0.0030554747500657078 0.01269324388833324 0.00015338357632337262 -0.0008155048345091918 0.00015338357632337262 0.0035322764522516745" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00485410       0.02854351       0.72184215
O        4.70901000       0.37493000      -1.99708000       0.01244674       0.01542239       0.72348271
O        1.56967000       0.37493000      -7.23145000       0.00356823      -0.00408864       0.73965544
O        4.70901000       0.37493000      -7.23163000      -0.00684293       0.00792148       0.73713188
O        3.13933000       1.37281000      -4.61426000      -0.00034823      -0.03665785       0.10506006
O        6.27867000       1.37281000      -4.61445000       0.00782504      -0.04281353       0.12086376
O        3.13933000       1.37281000      -9.84882000      -0.00581170      -0.08007247       0.09589574
O        6.27867000       1.37281000      -9.84900000       0.01828020      -0.05648109       0.08109014
O        0.00000000       3.36856000      -1.99680000       0.13287218      -0.39912337      -0.00003387
O        3.13934000       3.36856000      -1.99698000       0.15680049      -0.63970773       0.03900049
O        0.00000000       3.36856000      -7.23136000       0.07197286      -0.75232559       0.04628289
O        3.13934000       3.36856000      -7.23154000      -0.18208913      -0.64852066       0.05716070
O        1.56967000       4.36645000      -4.61417000       0.01280671      -1.14355009       0.35990183
O        4.70900000       4.36645000      -4.61435000       0.08357951      -0.21744264       0.44981008
O        1.56967000       4.36645000      -9.84873000       0.12976491       0.30592239       0.05436991
O        4.70900000       4.36645000      -9.84891000       0.04305856       0.50577377      -0.00846928
O        1.91649000       6.17842000      -2.12063000      -1.17694765       0.89379924       1.12441087
O        4.84842000       6.25740000      -1.92812000       0.27481420      -0.29760783       0.60303399
O        1.40985000       6.21309000      -7.10297000      -0.79739558      -0.26830224       0.21418380
O        4.65031000       6.03006000      -7.07231000       0.40542333       1.75831578       0.47748178
O        3.37287000       7.48685000      -4.95247000      -1.59762039      -0.47766918       1.55506383
O        0.07989000       7.48611000      -4.37251000       0.18182895      -1.02188054      -1.43784828
O        3.28921000       7.46106000      -9.72703000      -0.33813861      -0.77088272       0.61342711
O        0.16968000       7.44466000      -9.59881000      -0.05522212      -0.92153606      -1.66991387
O        0.01846000       9.09768000      -1.93696000       2.19602246      -0.28992736       2.50833656
O        3.13798000       9.20876000      -1.97187000       0.02034097      -0.34272425       0.21435519
O        0.00025000       9.10331000      -7.18587000       0.92410287       0.32262748      -1.86052116
O        3.31867000       9.10702000      -7.10240000       0.21392327       0.55754187      -1.43221508
O        1.42831000      10.19284000      -4.60346000       1.46216065       0.82000843      -0.10302925
O        4.74330000      10.62116000      -4.37021000      -0.36479973      -1.48678540      -1.16148802
O        1.88393000      10.19986000      -9.78247000      -0.82913157       0.70537159       0.50370716
O        5.01963000      10.38525000      -9.86949000      -1.55302589       0.52654620      -1.29655215
Zn       1.56967000       0.37493000      -0.00603000       0.00426715       0.96894123      -1.40679802
Zn       4.70901000       0.37493000      -0.00622000      -0.00728709       0.97713516      -1.41086505
Zn       1.56967000       0.37493000      -5.24059000      -0.00256033       0.96144476      -1.43839233
Zn       4.70901000       0.37493000      -5.24077000       0.00076778       0.96456235      -1.43416488
Zn       3.13933000       1.37281000      -2.62340000       0.00742952      -0.17058329       0.72171321
Zn       6.27867000       1.37281000      -2.62359000      -0.00104012      -0.22722026       0.69671457
Zn       3.13933000       1.37281000      -7.85796000      -0.00761724      -0.16530914       0.71596308
Zn       6.27867000       1.37281000      -7.85814000       0.00221511      -0.12858133       0.73519043
Zn       0.00000000       3.36856000      -0.00594000      -0.14180005      -0.44461895      -0.31216079
Zn       3.13934000       3.36856000      -0.00613000       0.15377191      -0.59872925      -0.37488228
Zn       0.00000000       3.36856000      -5.24050000      -0.07097028      -0.60263488      -0.48832052
Zn       3.13934000       3.36856000      -5.24068000       0.08355921      -0.57742889      -0.44058492
Zn       1.56967000       4.36645000      -2.62331000      -0.04139082      -0.57628454       0.31389417
Zn       4.70900000       4.36645000      -2.62350000      -0.06597167      -0.03175174       0.41678981
Zn       1.56967000       4.36645000      -7.85787000      -0.18665238       0.01040241       0.42154750
Zn       4.70900000       4.36645000      -7.85805000       0.16125027      -1.36933297      -0.39221525
Zn       1.86562000       6.25775000     -10.27341000      -1.06022396       0.62036969      -0.44654097
Zn       4.73899000       6.38133000     -10.30836000       1.31784349      -0.43273190      -0.49207034
Zn       1.59923000       6.17320000      -5.00795000       0.05964370       2.69132754      -0.66186863
Zn       4.82471000       6.27455000      -4.94154000       0.66039214       0.46431945      -0.68208107
Zn       3.38905000       7.31785000      -2.59583000      -0.51118656       0.38278885      -0.88482107
Zn       0.17474000       7.23913000      -2.46952000       0.78623778      -0.76297377       0.27236072
Zn       3.04236000       7.02724000      -7.42278000       0.68311871       1.44683173      -0.18254432
Zn       5.98877000       7.26254000      -7.75729000       0.82894725      -1.10955295       0.48532741
Zn       0.23215000       9.37819000     -10.31329000       0.73434427      -0.83036316      -1.04986910
Zn       3.35437000       9.27062000     -10.45869000       0.85755786       0.55627373      -0.30003233
Zn       6.26374000       9.42578000      -5.44247000      -1.54645437       0.36185633       3.46551599
Zn       3.15006000       9.56923000      -5.25899000       0.91917881       0.36447941       1.39463764
Zn       1.53415000       9.92697000      -2.79580000       0.37628761      -0.14775528       0.06323350
Zn       4.85871000       9.72487000      -2.73064000      -1.96422832       1.72442283      -1.81086283
Zn       1.74526000       9.85158000      -7.94789000       0.03927652      -0.50086558      -0.14848458
Zn       4.90194000       9.96372000      -8.15578000      -1.50807043      -0.36813245       1.47919413
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.2932897 magmom=-0.0003079 free_energy=-277.29557938 stress="-0.013894011809312753 -0.0010514581839041152 -0.0020990580291458463 -0.0010514581839041152 0.011858706064823888 -0.001086723584276633 -0.0020990580291458463 -0.001086723584276633 0.009409617169717723" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00303729       0.00906603       0.72123898
O        4.70901000       0.37493000      -1.99708000       0.00005238       0.02011382       0.72028445
O        1.56967000       0.37493000      -7.23145000       0.00951915       0.02487850       0.73407691
O        4.70901000       0.37493000      -7.23163000      -0.01360702       0.03548678       0.73305901
O        3.13933000       1.37281000      -4.61426000       0.00234869      -0.03603421       0.08150353
O        6.27867000       1.37281000      -4.61445000      -0.00004880      -0.05158088       0.08908847
O        3.13933000       1.37281000      -9.84882000      -0.00572895      -0.10184046       0.11960491
O        6.27867000       1.37281000      -9.84900000       0.01069620      -0.09905462       0.10975059
O        0.00000000       3.36856000      -1.99680000       0.12173678      -0.59302448       0.00753773
O        3.13934000       3.36856000      -1.99698000      -0.01273575      -0.60149708       0.02045705
O        0.00000000       3.36856000      -7.23136000      -0.01839292      -0.59806686       0.04219242
O        3.13934000       3.36856000      -7.23154000      -0.15287067      -0.37257299       0.05275655
O        1.56967000       4.36645000      -4.61417000       0.02542981      -0.99956048       0.22507323
O        4.70900000       4.36645000      -4.61435000      -0.01946472       0.14619552       0.31549961
O        1.56967000       4.36645000      -9.84873000       0.07612182      -0.01197636       0.17173975
O        4.70900000       4.36645000      -9.84891000      -0.09578378       0.08714503       0.36380833
O        1.67888000       6.25447000      -2.15527000       1.91064497      -1.07842417       1.24039248
O        4.81343000       6.15102000      -1.81006000       0.21224590       0.74906609      -0.55634624
O        1.23887000       6.25581000      -7.03867000       2.26193551      -1.27493161       0.10844834
O        4.65624000       6.17238000      -7.04222000      -0.94650780      -0.16422943       0.26756560
O        3.04624000       7.46534000      -4.71686000       1.33600774      -0.64018692       0.62351193
O        0.09338000       7.44005000      -4.54751000      -0.99084910      -0.37603368       0.17373835
O        3.05760000       7.37859000      -9.58850000       1.16662211      -0.36228559       0.42922791
O        0.02372000       7.32481000      -9.90300000       0.45503308      -0.24684971       0.84944348
O        0.15154000       9.11378000      -1.81860000      -1.27887268       0.64933059      -0.77758176
O        2.96218000       8.99999000      -1.82877000       1.65478904      -0.12807556      -2.11572573
O        0.22992000       9.06721000      -7.43801000      -1.96804492       1.04281923       1.86956934
O        3.36545000       9.27862000      -7.18625000       0.37663720      -0.40997548       0.39416350
O        1.61388000      10.25221000      -4.64044000      -1.20029178       0.40970362       0.45336038
O        4.75045000      10.23267000      -4.49873000       1.66277773       0.99332046      -0.29670334
O        1.80860000      10.23304000      -9.83908000      -0.71887531      -0.08862866      -1.27151380
O        4.70382000      10.39082000     -10.18236000       2.11775190       0.89847538       2.17900990
Zn       1.56967000       0.37493000      -0.00603000       0.00002872       0.97485224      -1.41953855
Zn       4.70901000       0.37493000      -0.00622000      -0.00123492       0.98157028      -1.41882490
Zn       1.56967000       0.37493000      -5.24059000      -0.00469104       0.96965564      -1.41447787
Zn       4.70901000       0.37493000      -5.24077000       0.00413701       0.96964963      -1.41242097
Zn       3.13933000       1.37281000      -2.62340000      -0.00259560      -0.17026849       0.73069761
Zn       6.27867000       1.37281000      -2.62359000       0.00554603      -0.16112063       0.72950595
Zn       3.13933000       1.37281000      -7.85796000      -0.00322451      -0.23802117       0.66480284
Zn       6.27867000       1.37281000      -7.85814000      -0.00321105      -0.17008473       0.69137723
Zn       0.00000000       3.36856000      -0.00594000      -0.12286681      -0.39908546      -0.36566055
Zn       3.13934000       3.36856000      -0.00613000       0.14752962      -0.55800736      -0.34609182
Zn       0.00000000       3.36856000      -5.24050000      -0.00955860      -0.54387699      -0.40692107
Zn       3.13934000       3.36856000      -5.24068000       0.02833308      -0.56839849      -0.32552139
Zn       1.56967000       4.36645000      -2.62331000      -0.03752847      -0.29217708       0.39485082
Zn       4.70900000       4.36645000      -2.62350000       0.04779617      -0.24422031       0.38353555
Zn       1.56967000       4.36645000      -7.85787000      -0.25761391       0.29800440       0.38391196
Zn       4.70900000       4.36645000      -7.85805000       0.10472847      -0.18218890       0.10743116
Zn       1.78916000       6.23502000     -10.36624000      -1.55053201       0.52098231      -0.76656924
Zn       4.69837000       6.34471000     -10.24430000      -0.08224208      -0.08907642      -0.34252390
Zn       1.59476000       6.19706000      -4.98328000      -0.44267523       1.25930123      -0.68004793
Zn       4.75986000       6.30976000      -4.96379000       0.01056726       0.59210908      -0.66845922
Zn       3.43135000       7.17967000      -2.67661000      -1.15946666       0.28509693      -0.01637584
Zn       0.23334000       7.27669000      -2.49411000      -1.79167154       0.74558857      -0.15613759
Zn       2.97323000       7.07384000      -7.41770000       0.07910280       0.94298530      -0.70726418
Zn       6.06927000       7.24250000      -7.63492000      -0.07917183       0.16893464      -1.60052780
Zn       0.06126000       9.31184000     -10.28127000       1.22268073       0.19834988      -0.70381653
Zn       3.45293000       9.15228000      -0.03413000      -2.44945449      -0.63218154       1.02073949
Zn       6.25781000       9.35210000      -5.33836000       0.90124940      -0.08101262       0.08209369
Zn       3.23751000       9.52613000      -5.16626000      -1.23126217      -1.10478522      -1.49897469
Zn       1.60929000       9.97814000      -2.76834000      -0.31531769      -0.23376740      -0.39756740
Zn       4.74709000       9.70590000      -2.77412000       0.22001550      -0.52054170       2.04856282
Zn       1.77074000       9.80419000      -8.10207000       1.40811899       0.40150974       0.19721172
Zn       4.89298000       9.96295000      -8.17764000      -0.61682828       0.04945282      -0.86523129
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.80494674 magmom=-8.61e-05 free_energy=-277.80523679 stress="-0.014073292661542749 -1.7372117180253392e-06 -0.0009868179072607774 -1.7372117180253392e-06 0.01639641139993846 -0.002604673651969944 -0.0009868179072607774 -0.002604673651969944 0.007290317433397416" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00310671       0.01381801       0.72600325
O        4.70901000       0.37493000      -1.99708000       0.00141813       0.01400783       0.72560906
O        1.56967000       0.37493000      -7.23145000      -0.00330186       0.04041773       0.72702563
O        4.70901000       0.37493000      -7.23163000      -0.00077457       0.02027780       0.72788507
O        3.13933000       1.37281000      -4.61426000      -0.00316345      -0.10501956       0.08811436
O        6.27867000       1.37281000      -4.61445000       0.00139569      -0.10429145       0.08652737
O        3.13933000       1.37281000      -9.84882000       0.00442724      -0.11401038       0.11473057
O        6.27867000       1.37281000      -9.84900000      -0.00373356      -0.09647133       0.11592995
O        0.00000000       3.36856000      -1.99680000       0.07894530      -0.57013177       0.03143780
O        3.13934000       3.36856000      -1.99698000       0.07609370      -0.57382561       0.05092780
O        0.00000000       3.36856000      -7.23136000      -0.16846323      -0.44256171       0.01215548
O        3.13934000       3.36856000      -7.23154000       0.02711672      -0.45415460       0.02230711
O        1.56967000       4.36645000      -4.61417000      -0.01201486      -0.30240213       0.36826110
O        4.70900000       4.36645000      -4.61435000      -0.06248077       0.33680290       0.27137934
O        1.56967000       4.36645000      -9.84873000       0.05467018      -0.13583310       0.30224503
O        4.70900000       4.36645000      -9.84891000      -0.08220138      -0.14123605       0.49766590
O        1.74798000       6.19780000      -1.94674000      -0.29532058       0.40704203      -0.47607083
O        4.84443000       6.20223000      -1.81336000       0.43315839       0.24021278      -0.40704561
O        1.42987000       6.10530000      -6.98759000      -0.72292484       0.77524423      -0.31508309
O        4.54039000       6.30162000      -6.97468000       1.01376327      -0.76686043      -0.66994242
O        3.01855000       7.35205000      -4.44951000       0.49741256       0.81128761      -2.83691869
O        6.23660000       7.33517000      -4.66153000       0.97195950       0.67104065       1.33413872
O        3.07214000       7.22654000      -9.42278000       0.29940033       0.48727705      -1.38867601
O        0.01430000       7.20290000      -9.98930000       0.37304992       1.14684127       1.53609410
O        0.06707000       9.23609000      -1.84185000       0.04716421      -0.32360190      -0.96700163
O        3.13365000       8.85415000      -2.04104000      -0.42359316       1.29935967       1.31061184
O        0.12674000       9.24656000      -7.32135000       0.46648953      -0.67353292       0.21784934
O        3.41983000       9.33612000      -7.19715000      -1.30221987      -0.81147801       0.65487141
O        1.61320000      10.37141000      -4.59878000       0.24754510      -0.62859054      -0.00922792
O        4.90754000      10.13466000      -4.62830000      -2.04371103       1.30808154       2.19528145
O        1.62223000      10.22987000     -10.06312000       1.09756754      -0.78616048       0.77151891
O        4.72679000      10.49400000     -10.04929000      -0.18166785      -1.07390650       0.31010703
Zn       1.56967000       0.37493000      -0.00603000       0.00243500       0.98810956      -1.41827981
Zn       4.70901000       0.37493000      -0.00622000      -0.00372364       0.98348021      -1.41683376
Zn       1.56967000       0.37493000      -5.24059000       0.00044689       0.98398070      -1.40096444
Zn       4.70901000       0.37493000      -5.24077000      -0.00103227       0.98422440      -1.40492337
Zn       3.13933000       1.37281000      -2.62340000       0.00200094      -0.16502791       0.71069275
Zn       6.27867000       1.37281000      -2.62359000       0.00251588      -0.15735668       0.71320086
Zn       3.13933000       1.37281000      -7.85796000       0.00402503      -0.20296791       0.67367366
Zn       6.27867000       1.37281000      -7.85814000      -0.00964368      -0.20622366       0.67613172
Zn       0.00000000       3.36856000      -0.00594000       0.01595989      -0.41781069      -0.34504642
Zn       3.13934000       3.36856000      -0.00613000      -0.01549970      -0.51570440      -0.31367698
Zn       0.00000000       3.36856000      -5.24050000      -0.01035576      -0.43718095      -0.29016642
Zn       3.13934000       3.36856000      -5.24068000       0.02638142      -0.45235919      -0.28738439
Zn       1.56967000       4.36645000      -2.62331000      -0.07607833      -0.36249698       0.18704568
Zn       4.70900000       4.36645000      -2.62350000       0.11065650      -0.03548199       0.34855656
Zn       1.56967000       4.36645000      -7.85787000       0.00178705      -0.39108207      -0.07871796
Zn       4.70900000       4.36645000      -7.85805000      -0.07721784       0.16001298       0.39075536
Zn       1.65500000       6.24501000      -0.00764000      -0.09225101       0.27182126       0.47239898
Zn       4.66003000       6.30476000     -10.21243000      -0.39614802      -0.32643211      -0.64543609
Zn       1.56594000       6.27805000      -4.99919000      -0.55941664      -0.48671070      -0.42397055
Zn       4.70369000       6.36022000      -5.01567000      -0.89099005      -1.00277870      -0.40222473
Zn       3.41389000       7.07380000      -2.73384000      -0.07748496      -1.02397556       2.47570953
Zn       0.21309000       7.32519000      -2.51524000      -0.43089104      -0.28085205       0.28559808
Zn       2.92601000       7.16511000      -7.44907000       0.40952505       1.09866293      -0.69545972
Zn       6.14303000       7.21853000      -7.60549000       0.37682467       0.26136141      -0.62216600
Zn       6.26455000       9.25979000     -10.29413000       0.54974264      -0.19661244      -0.86416603
Zn       3.43123000       9.04658000      -0.02843000      -1.50914264       0.76111985       0.17547235
Zn       0.03395000       9.27687000      -5.25210000       2.58544167      -0.48655010      -1.11598536
Zn       3.25370000       9.44996000      -5.14609000      -1.02117073       0.12437778      -0.77420274
Zn       1.65499000      10.00497000      -2.76100000      -0.54746961      -0.50851756       0.29287680
Zn       4.66287000       9.67170000      -2.72946000       1.32058796       0.75479214      -0.83576964
Zn       1.84816000       9.77910000      -8.22428000      -0.26395710       0.35253592      -0.25874627
Zn       4.85639000       9.96865000      -8.23507000       0.18502944       0.46399992       0.06329693
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-278.13931713 magmom=-0.0023649 free_energy=-278.14339378 stress="-0.010602831591387057 0.0011396045643758779 0.0010771157546527596 0.0011396045643758779 0.016257842594778176 0.00030819372445557534 0.0010771157546527596 0.00030819372445557534 0.0017332523542962438" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00802434       0.05052299       0.72330213
O        4.70901000       0.37493000      -1.99708000      -0.00076357       0.03820710       0.72323887
O        1.56967000       0.37493000      -7.23145000      -0.00341412       0.03398880       0.72340293
O        4.70901000       0.37493000      -7.23163000       0.00254805       0.01789804       0.72366948
O        3.13933000       1.37281000      -4.61426000      -0.00386893      -0.09088278       0.11988151
O        6.27867000       1.37281000      -4.61445000       0.00137769      -0.09164997       0.11223014
O        3.13933000       1.37281000      -9.84882000       0.01111249      -0.06633322       0.08468436
O        6.27867000       1.37281000      -9.84900000      -0.01265204      -0.08728882       0.09013198
O        0.00000000       3.36856000      -1.99680000       0.05503111      -0.43268161       0.04593656
O        3.13934000       3.36856000      -1.99698000       0.19262524      -0.41723390       0.06191375
O        0.00000000       3.36856000      -7.23136000      -0.10876220      -0.50969049      -0.00081424
O        3.13934000       3.36856000      -7.23154000       0.03390573      -0.54406292      -0.00345384
O        1.56967000       4.36645000      -4.61417000       0.00904676       0.18021578       0.42532195
O        4.70900000       4.36645000      -4.61435000      -0.06031792       0.40482918       0.32074546
O        1.56967000       4.36645000      -9.84873000      -0.04676983       0.15230987       0.14271658
O        4.70900000       4.36645000      -9.84891000       0.06441604      -0.37716873       0.25136662
O        1.82082000       6.18150000      -1.89099000      -1.03669381       0.25066073      -1.41997326
O        4.96947000       6.29709000      -1.89212000      -0.25783635      -0.93697829       0.71495112
O        1.52156000       6.10839000      -7.00452000      -0.66618728       0.84305146      -0.26418722
O        4.60237000       6.26531000      -7.05961000       0.28922041      -0.11140900      -0.60358229
O        3.13417000       7.40013000      -4.64525000      -0.95110014       0.06412920       0.77134748
O        6.24990000       7.34926000      -4.49022000      -0.04973821      -0.14876486      -0.07895765
O        3.15658000       7.19733000      -9.53060000      -0.93568367       0.69996033      -0.46206545
O        0.07096000       7.31071000      -9.72236000      -0.66283529      -0.34208994       0.31000133
O        0.02889000       9.28249000      -2.02401000       1.24917371      -0.88505155       1.69081296
O        3.16796000       8.90080000      -1.99172000      -0.97845956      -0.38179038       0.88784810
O        0.03859000       9.28424000      -7.15116000       0.40495203      -0.55863237      -1.26784505
O        3.23404000       9.21844000      -7.10353000       0.20937810       0.26587408      -1.04260624
O        1.62596000      10.36390000      -4.55697000       0.18467396      -0.36457979      -0.26433413
O        4.79701000      10.28713000      -4.38282000       0.18837373      -0.29355576      -2.57487268
O        1.66207000      10.06562000     -10.14924000       0.35668995       0.02305472       0.50953887
O        4.76242000      10.43540000      -9.93254000      -0.70541529      -0.43359286      -2.04598245
Zn       1.56967000       0.37493000      -0.00603000      -0.00195022       0.97695593      -1.40034935
Zn       4.70901000       0.37493000      -0.00622000       0.00103567       0.96869550      -1.40079843
Zn       1.56967000       0.37493000      -5.24059000       0.00136366       0.97242357      -1.41595748
Zn       4.70901000       0.37493000      -5.24077000      -0.00141812       0.97304554      -1.41802745
Zn       3.13933000       1.37281000      -2.62340000       0.00773112      -0.24204396       0.66725055
Zn       6.27867000       1.37281000      -2.62359000       0.00041436      -0.21878634       0.67672904
Zn       3.13933000       1.37281000      -7.85796000       0.00102874      -0.17244051       0.71353858
Zn       6.27867000       1.37281000      -7.85814000      -0.00357329      -0.18965733       0.70583219
Zn       0.00000000       3.36856000      -0.00594000       0.09021043      -0.53514085      -0.27928942
Zn       3.13934000       3.36856000      -0.00613000      -0.12457382      -0.56156159      -0.25299192
Zn       0.00000000       3.36856000      -5.24050000      -0.01010241      -0.41588322      -0.32068635
Zn       3.13934000       3.36856000      -5.24068000       0.00489856      -0.43363254      -0.34493616
Zn       1.56967000       4.36645000      -2.62331000      -0.16015272      -0.46312977       0.00373014
Zn       4.70900000       4.36645000      -2.62350000       0.25847736       0.00434292       0.22449220
Zn       1.56967000       4.36645000      -7.85787000       0.05371939      -0.37207062      -0.06400482
Zn       4.70900000       4.36645000      -7.85805000      -0.07967322       0.26042656       0.54052173
Zn       1.50992000       6.27045000      -0.07754000       0.19638814       0.15966845       1.95768728
Zn       4.61000000       6.24947000     -10.22043000       1.35534456       0.21695733      -0.81519450
Zn       1.50739000       6.33119000      -5.04071000       0.24365327      -0.65389258      -0.16483117
Zn       4.61707000       6.35959000      -5.09249000       1.18505625      -1.03966181      -0.56191894
Zn       3.37375000       6.93756000      -2.68576000      -0.28788415       1.39663529      -0.22183963
Zn       0.15796000       7.36735000      -2.52508000       0.54910551      -0.05763354       0.21409401
Zn       2.90887000       7.31183000      -7.51962000       1.18913988      -0.41287252      -0.42571636
Zn       6.23302000       7.21513000      -7.62177000      -0.11950615       0.45503112      -0.50069906
Zn       6.22724000       9.20131000     -10.35858000       0.39663568       0.15173173      -1.16527688
Zn       3.31517000       8.97598000      -0.01130000      -0.25825229       0.66860788      -0.38760108
Zn       0.20200000       9.19870000      -5.21389000      -0.98727154       1.58811327       0.54442051
Zn       3.20609000       9.37685000      -5.17155000       0.53898387       1.12893167       0.62334623
Zn       1.66958000      10.00152000      -2.74031000       0.03146970      -0.29579524       0.30435531
Zn       4.65428000       9.68682000      -2.72603000      -0.07902167       0.69203375       0.25517825
Zn       1.91894000       9.77768000      -8.35256000      -1.11632010       0.33218567       0.92444476
Zn       4.82979000       9.98373000      -8.25059000       0.34499242      -0.83284877       3.38013051
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.02697318 magmom=-4.23e-05 free_energy=-276.02943231 stress="-0.012872385929400277 0.001995482606907355 -0.0008824811394976011 0.001995482606907355 0.006912675379366016 -0.001564118142448431 -0.0008824811394976011 -0.001564118142448431 0.0010842601417642658" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.01861280       0.03905588       0.72442728
O        4.70901000       0.37493000      -1.99708000      -0.01211156       0.03879685       0.72461353
O        1.56967000       0.37493000      -7.23145000       0.00391864       0.00758335       0.72627951
O        4.70901000       0.37493000      -7.23163000      -0.00324789       0.02547503       0.72487737
O        3.13933000       1.37281000      -4.61426000       0.00794672      -0.08213783       0.12425006
O        6.27867000       1.37281000      -4.61445000      -0.01310539      -0.10051331       0.10992328
O        3.13933000       1.37281000      -9.84882000       0.00446862      -0.06560848       0.08227357
O        6.27867000       1.37281000      -9.84900000      -0.01053400      -0.10160361       0.09333615
O        0.00000000       3.36856000      -1.99680000       0.04947448      -0.57167819       0.03295866
O        3.13934000       3.36856000      -1.99698000       0.13119455      -0.33199202       0.03935617
O        0.00000000       3.36856000      -7.23136000       0.04761925      -0.54796709       0.02932954
O        3.13934000       3.36856000      -7.23154000      -0.06527849      -0.48872915       0.00500685
O        1.56967000       4.36645000      -4.61417000       0.01197415       0.27973829       0.07888383
O        4.70900000       4.36645000      -4.61435000      -0.10074216       0.47444200       0.22147095
O        1.56967000       4.36645000      -9.84873000      -0.15888704       0.48491115      -0.05913302
O        4.70900000       4.36645000      -9.84891000       0.04984082      -0.85507218       0.19474715
O        1.63245000       6.22681000      -2.11162000      -0.13785082      -0.21703096       1.23925285
O        5.02784000       6.20782000      -1.82975000      -1.33752960      -0.12311879       0.07315099
O        1.50217000       6.27968000      -7.07393000       1.38066206      -1.32468811       0.19675520
O        4.73672000       6.19808000      -7.27093000      -1.20911902       0.78822131       1.03344206
O        3.08800000       7.45045000      -4.81389000       0.15636906      -1.21857194       1.34095294
O        0.00466000       7.36531000      -4.36008000      -1.03533949      -0.13573917      -2.18745496
O        3.06606000       7.24556000      -9.77558000      -0.40810471      -2.09843064       1.08672688
O        6.26629000       7.39483000      -9.45061000      -0.23796225      -0.80801851      -4.22099789
O        0.17098000       9.17007000      -1.90478000      -1.65485008       0.84170905      -0.60289008
O        2.98228000       8.89213000      -1.82297000       1.91299964      -0.40353392      -3.10951472
O        0.05438000       9.20144000      -7.19935000       0.28026133       0.43747487       0.21392002
O        3.06765000       9.20032000      -7.16325000       1.61866178       1.69060367       0.51544754
O        1.68411000      10.29037000      -4.54225000      -0.33789878       1.00275640       0.65038635
O        4.67828000      10.38401000      -4.52246000       0.94461439      -1.01561988       0.49835167
O        1.70425000       9.94175000     -10.15051000      -2.55043862       1.94186317      -0.62655927
O        4.65108000      10.23178000     -10.13284000       0.14956461      -0.28718941       1.97710951
Zn       1.56967000       0.37493000      -0.00603000      -0.00999461       0.97908751      -1.39986462
Zn       4.70901000       0.37493000      -0.00622000       0.00939061       0.97562436      -1.40064648
Zn       1.56967000       0.37493000      -5.24059000      -0.00340944       0.97847650      -1.42142788
Zn       4.70901000       0.37493000      -5.24077000       0.00337746       0.97308362      -1.41695311
Zn       3.13933000       1.37281000      -2.62340000       0.00061851      -0.26973297       0.66093100
Zn       6.27867000       1.37281000      -2.62359000       0.00531465      -0.17893596       0.69245673
Zn       3.13933000       1.37281000      -7.85796000      -0.00580657      -0.18097010       0.71452800
Zn       6.27867000       1.37281000      -7.85814000       0.00530745      -0.16998982       0.71002089
Zn       0.00000000       3.36856000      -0.00594000       0.03771894      -0.57358005      -0.30482138
Zn       3.13934000       3.36856000      -0.00613000      -0.07783045      -0.53206826      -0.22792775
Zn       0.00000000       3.36856000      -5.24050000       0.11016708      -0.44762762      -0.33895291
Zn       3.13934000       3.36856000      -5.24068000      -0.13021465      -0.47738327      -0.34462917
Zn       1.56967000       4.36645000      -2.62331000      -0.28684060      -0.70923339      -0.10190139
Zn       4.70900000       4.36645000      -2.62350000       0.33831320      -0.21671063       0.17074871
Zn       1.56967000       4.36645000      -7.85787000       0.02252896       0.34291886       0.27515588
Zn       4.70900000       4.36645000      -7.85805000      -0.02726778      -0.24517667       0.22218726
Zn       1.35874000       6.30883000      -0.04889000       0.51670396       0.11254533       0.58458934
Zn       4.62066000       6.20356000     -10.27510000       0.54773809       1.15779709       0.02427375
Zn       1.45049000       6.35087000      -5.10039000       0.41854170      -0.74604412      -0.09894168
Zn       4.56947000       6.29582000      -5.21630000       0.92503244      -0.07514388      -0.51894524
Zn       3.32383000       6.85203000      -2.61783000       0.45940332       1.76543514      -0.23457027
Zn       0.12350000       7.40398000      -2.51158000       0.06619562      -0.77606491       0.54416280
Zn       2.95740000       7.44147000      -7.63429000       1.05777212      -2.93863336      -0.83110603
Zn       0.04636000       7.24188000      -7.65512000      -1.20499416       0.85988229       1.31937606
Zn       6.20988000       9.13944000      -0.02659000       0.15794589       0.41141457       1.09345343
Zn       3.18360000       8.93524000      -0.00538000       2.13375124       0.77176567       0.00091385
Zn       0.34269000       9.19064000      -5.15635000      -2.29793122       0.53317717      -0.79461581
Zn       3.18095000       9.35632000      -5.17817000       1.20742093       0.70828176      -0.06983510
Zn       1.69006000       9.97967000      -2.70107000       0.28499816       0.19084062      -0.22704455
Zn       4.66757000       9.75366000      -2.72729000      -0.15832614       0.04606293      -0.17088408
Zn       1.93033000       9.79856000      -8.43663000      -1.76982598       0.72349749       1.78054779
Zn       4.81787000       9.96039000      -8.10935000       0.16901826      -0.26798376      -0.82095800
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.24014527 magmom=0.0009871 free_energy=-277.24094363 stress="-0.015444905573296953 -0.001312395894873365 -0.001304825849322492 -0.001312395894873365 0.010855940558735183 -0.003009748555432173 -0.001304825849322492 -0.003009748555432173 0.00871030943706553" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.01483252       0.00200402       0.72548026
O        4.70901000       0.37493000      -1.99708000      -0.01498110       0.01218100       0.72453630
O        1.56967000       0.37493000      -7.23145000      -0.00564552       0.03273772       0.72429911
O        4.70901000       0.37493000      -7.23163000       0.00772454       0.02688017       0.72713585
O        3.13933000       1.37281000      -4.61426000       0.00600991      -0.12437730       0.09514688
O        6.27867000       1.37281000      -4.61445000      -0.01076786      -0.13540922       0.07366575
O        3.13933000       1.37281000      -9.84882000       0.00659235      -0.12115718       0.11492631
O        6.27867000       1.37281000      -9.84900000      -0.01642075      -0.17196660       0.13658137
O        0.00000000       3.36856000      -1.99680000      -0.00016822      -0.74626017      -0.00089889
O        3.13934000       3.36856000      -1.99698000      -0.08063357      -0.45245780      -0.02276270
O        0.00000000       3.36856000      -7.23136000      -0.03931785      -0.25209114       0.05924602
O        3.13934000       3.36856000      -7.23154000       0.07229083      -0.43035583       0.05488043
O        1.56967000       4.36645000      -4.61417000      -0.10760440       0.16523981      -0.08388721
O        4.70900000       4.36645000      -4.61435000      -0.04747866       0.22279812      -0.00577722
O        1.56967000       4.36645000      -9.84873000      -0.37861441       0.24918131      -0.00351115
O        4.70900000       4.36645000      -9.84891000       0.02051557      -0.91458910       0.53551479
O        1.39604000       6.20686000      -2.10351000       1.76006341      -0.13673257       1.03911808
O        4.79250000       6.07587000      -1.75630000       0.49649374       1.08717106      -1.37149133
O        1.70267000       6.25643000      -7.15287000      -1.01016573       0.10956346      -0.27569717
O        4.66093000       6.30469000      -7.33294000       0.46406842       0.40562491      -0.26473837
O        3.04231000       7.28130000      -4.68415000       0.41367729       0.11564635       0.50819215
O        6.09527000       7.35295000      -4.64543000       0.35837601      -0.07502558       0.41395739
O        2.86610000       6.98747000      -9.84903000       1.41588808       1.68858904       0.62203142
O        6.08364000       7.30239000      -9.85171000      -0.28134678       1.05505690       1.77835653
O        0.01822000       9.20936000      -1.96962000       0.34064084       0.67852342      -1.26829294
O        3.18451000       8.79528000      -2.17565000      -0.22658504       0.46308808       1.69669629
O        0.16143000       9.19589000      -7.25541000       0.76218581       0.64409370       0.06887488
O        3.20488000       9.50232000      -7.18891000      -1.22890173      -1.10334625       0.05749107
O        1.68911000      10.40061000      -4.43017000       0.06666019       0.02444157      -0.81898873
O        4.77853000      10.29182000      -4.68124000       1.13697256      -0.56900526       1.23012988
O        1.34597000      10.19348000     -10.21891000       2.10525943       0.07230818       0.80278606
O        4.54899000       9.93245000      -9.94478000       0.61165186       0.70616302       1.20093787
Zn       1.56967000       0.37493000      -0.00603000      -0.00919526       1.00335924      -1.41258208
Zn       4.70901000       0.37493000      -0.00622000       0.01108262       0.99613540      -1.40845924
Zn       1.56967000       0.37493000      -5.24059000      -0.00165983       0.99890636      -1.38752267
Zn       4.70901000       0.37493000      -5.24077000       0.00286505       0.99381439      -1.38862176
Zn       3.13933000       1.37281000      -2.62340000      -0.00840584      -0.19555367       0.69496246
Zn       6.27867000       1.37281000      -2.62359000       0.00847832      -0.10334438       0.72811773
Zn       3.13933000       1.37281000      -7.85796000       0.00316542      -0.19610009       0.66680049
Zn       6.27867000       1.37281000      -7.85814000       0.00003338      -0.24533639       0.63958471
Zn       0.00000000       3.36856000      -0.00594000       0.10239371      -0.51463488      -0.31816659
Zn       3.13934000       3.36856000      -0.00613000      -0.11866536      -0.35288107      -0.23629208
Zn       0.00000000       3.36856000      -5.24050000       0.12230708      -0.51625107      -0.16805854
Zn       3.13934000       3.36856000      -5.24068000      -0.15195873      -0.49578680      -0.24515865
Zn       1.56967000       4.36645000      -2.62331000      -0.17450439      -0.70876909      -0.07023173
Zn       4.70900000       4.36645000      -2.62350000       0.27317486      -0.77236034      -0.13851206
Zn       1.56967000       4.36645000      -7.85787000       0.14208321       0.11145090      -0.08276771
Zn       4.70900000       4.36645000      -7.85805000      -0.09294071      -0.12209087      -0.06478386
Zn       1.21052000       6.34739000     -10.44890000       1.57626968      -2.32014736      -1.08604371
Zn       4.66885000       6.20815000     -10.34076000      -1.61188604      -0.25692260       0.51800642
Zn       1.40706000       6.32575000      -5.17666000       0.27801090      -0.42181739       0.32271016
Zn       4.57237000       6.20749000      -5.39468000      -0.05492433       0.53050818       0.88728349
Zn       3.28256000       6.85780000      -2.55954000      -1.21030329       0.66262933      -1.15966249
Zn       0.07877000       7.40999000      -2.48132000      -1.43644326      -0.90977738      -1.57389540
Zn       3.08397000       7.44307000      -7.82028000       0.40568686      -0.54666363      -0.23259416
Zn       0.09520000       7.31544000      -7.65631000      -0.41712391      -0.70820013      -0.58674017
Zn       6.18710000       9.08598000      -0.12001000      -1.00733382       0.36571407       1.41454122
Zn       3.11300000       8.92094000      -0.01149000      -1.06797819      -0.33914310      -1.15002432
Zn       0.37681000       9.22387000      -5.12571000      -1.95182065       0.67450941      -0.39348141
Zn       3.21282000       9.37139000      -5.18103000      -0.02176434      -0.25601243       0.28449018
Zn       1.72504000       9.95990000      -2.65754000      -0.37377915      -0.24316691       0.62812760
Zn       4.67236000       9.83330000      -2.73119000       0.13451072       0.62325566      -2.09013188
Zn       1.83566000       9.86457000      -8.44435000      -1.16658314       0.54328273       0.37267521
Zn       4.81889000       9.91367000      -7.96996000       1.20593672       0.19287609      -1.23750815
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.23666078 magmom=-5.87e-05 free_energy=-276.23696702 stress="-0.013336621619987629 -0.0004074611509897274 -0.00043480520871173113 -0.0004074611509897274 0.013401514721441129 1.0861162105405752e-05 -0.00043480520871173113 1.0861162105405752e-05 0.004906027149538095" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00702437       0.00648077       0.73805610
O        4.70901000       0.37493000      -1.99708000      -0.00873500       0.01531709       0.73676715
O        1.56967000       0.37493000      -7.23145000      -0.00451023       0.06401764       0.70612308
O        4.70901000       0.37493000      -7.23163000       0.00631451       0.05327082       0.71034121
O        3.13933000       1.37281000      -4.61426000      -0.00473171      -0.12532781       0.08317611
O        6.27867000       1.37281000      -4.61445000      -0.00331696      -0.15523868       0.07144321
O        3.13933000       1.37281000      -9.84882000       0.00629848      -0.08361303       0.12911068
O        6.27867000       1.37281000      -9.84900000      -0.02184617      -0.12807492       0.14218597
O        0.00000000       3.36856000      -1.99680000      -0.03880659      -0.67658759       0.03003173
O        3.13934000       3.36856000      -1.99698000      -0.03612849      -0.52334811       0.02856446
O        0.00000000       3.36856000      -7.23136000      -0.13896335      -0.18326216       0.00756393
O        3.13934000       3.36856000      -7.23154000       0.20596527      -0.33017117       0.01303003
O        1.56967000       4.36645000      -4.61417000      -0.19772025      -0.04604136       0.01639595
O        4.70900000       4.36645000      -4.61435000      -0.00017841      -0.03200466      -0.25754516
O        1.56967000       4.36645000      -9.84873000      -0.41878919       0.02047613       0.07749641
O        4.70900000       4.36645000      -9.84891000       0.04364294      -0.67140914       0.51298861
O        1.46799000       6.19457000      -1.89381000      -0.46124287       0.54318513      -0.47010545
O        4.69896000       6.13960000      -1.89396000       1.76136413       0.31136319       0.25010567
O        1.73456000       6.23702000      -7.25776000      -0.86609471       0.68117150       0.19868420
O        4.69282000       6.46256000      -7.40910000       1.13506481      -1.30845008      -0.02485298
O        3.06595000       7.11055000      -4.48114000      -0.27256674       0.27494852      -1.45616636
O        5.99899000       7.32677000      -4.86115000       1.53763054      -0.13917526       0.88871935
O        2.89212000       7.00182000      -9.81523000      -0.11280986       1.02121186      -1.20640195
O        5.96454000       7.38953000      -9.98760000       1.23954607      -1.11855439       1.83522932
O        0.01388000       9.31920000      -2.23968000       0.63967527      -1.38589673       2.16378976
O        3.34140000       8.80116000      -2.21119000      -1.31766731       1.20007880       2.27572684
O        0.36679000       9.29767000      -7.27015000      -1.38352510      -0.52338556       0.78644437
O        3.14459000       9.59634000      -7.16203000      -0.16612990      -1.14419384       0.00420626
O        1.71770000      10.51117000      -4.43152000       0.72078346      -1.13299280      -0.03575302
O        5.03532000      10.09906000      -4.62366000      -2.35523912       0.91780059      -0.79393946
O        1.32231000      10.42867000     -10.18478000       0.64175567      -1.57504195      -0.62767718
O        4.53158000       9.74762000      -9.62179000      -0.52143886       0.00290029      -2.64335612
Zn       1.56967000       0.37493000      -0.00603000      -0.00812708       0.98693617      -1.43028511
Zn       4.70901000       0.37493000      -0.00622000       0.00935950       0.97677742      -1.42596782
Zn       1.56967000       0.37493000      -5.24059000      -0.00269925       0.99532469      -1.36659011
Zn       4.70901000       0.37493000      -5.24077000       0.00309658       0.99329080      -1.37397750
Zn       3.13933000       1.37281000      -2.62340000      -0.00432201      -0.17688025       0.69578084
Zn       6.27867000       1.37281000      -2.62359000       0.00356047      -0.13182214       0.71075289
Zn       3.13933000       1.37281000      -7.85796000       0.01093969      -0.25090148       0.66542932
Zn       6.27867000       1.37281000      -7.85814000      -0.00724421      -0.29075660       0.64147277
Zn       0.00000000       3.36856000      -0.00594000       0.15368855      -0.61272814      -0.35437166
Zn       3.13934000       3.36856000      -0.00613000      -0.18523699      -0.41688876      -0.32812027
Zn       0.00000000       3.36856000      -5.24050000       0.06159542      -0.52701073      -0.07655874
Zn       3.13934000       3.36856000      -5.24068000      -0.09949196      -0.47580203      -0.13167118
Zn       1.56967000       4.36645000      -2.62331000      -0.13617107      -0.24357744      -0.00971593
Zn       4.70900000       4.36645000      -2.62350000       0.20008721      -0.57478578      -0.19980616
Zn       1.56967000       4.36645000      -7.85787000       0.10806899       0.05281142      -0.11294441
Zn       4.70900000       4.36645000      -7.85805000      -0.06137495       0.09611488      -0.06072585
Zn       1.14648000       6.28409000     -10.42232000       1.41801383      -1.07598856       0.06753578
Zn       4.62719000       6.19340000     -10.38790000      -1.49758992      -0.47821804      -0.43019063
Zn       1.38490000       6.28186000      -5.23391000       0.56838856       0.34538285       0.25155111
Zn       4.57167000       6.14814000      -5.51973000      -0.67116495       0.56111114       1.60652428
Zn       3.17806000       6.90328000      -2.56382000      -1.25968237       0.36331046      -1.03565079
Zn       6.25107000       7.36579000      -2.52395000      -0.36975093      -0.86640184      -0.98373658
Zn       3.21553000       7.41350000      -8.00866000      -1.19227815       0.87295053       0.97695751
Zn       0.11665000       7.36220000      -7.67775000       0.37706026      -0.08025163      -0.21943242
Zn       6.12532000       9.07625000      -0.13120000       0.32991408       3.24960227      -0.58723560
Zn       3.01556000       8.90850000      -0.06674000       0.04914663       0.84126405      -0.31094650
Zn       0.31445000       9.28595000      -5.12252000       1.04801744      -0.14800536      -0.62845340
Zn       3.25115000       9.38018000      -5.17285000      -0.15092045       0.35608189       0.09387326
Zn       1.74294000       9.93326000      -2.59901000       0.59797876       0.31576104      -0.66381310
Zn       4.66577000       9.94815000      -2.83724000      -0.41993208       0.60758982      -0.59555980
Zn       1.68972000       9.95904000      -8.42838000       0.92529283       0.75179317       0.17379019
Zn       4.88123000       9.87605000      -7.88025000       0.58715288       0.15446310       1.55170287
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.10066194 magmom=0.0007191 free_energy=-277.10078362 stress="-0.013662388818949368 0.0013240444358380192 0.0015250653756137998 0.0013240444358380192 0.014303822364201609 8.97475584983895e-05 0.0015250653756137998 8.97475584983895e-05 0.003866062529927038" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.01293624       0.01200546       0.73593459
O        4.70901000       0.37493000      -1.99708000      -0.01182392       0.01759249       0.73617931
O        1.56967000       0.37493000      -7.23145000       0.00627411       0.02974216       0.70860989
O        4.70901000       0.37493000      -7.23163000      -0.00513563       0.02687912       0.71040785
O        3.13933000       1.37281000      -4.61426000      -0.00407918      -0.13910949       0.10450819
O        6.27867000       1.37281000      -4.61445000      -0.00296291      -0.18017940       0.09974607
O        3.13933000       1.37281000      -9.84882000      -0.00116669      -0.07503417       0.10827946
O        6.27867000       1.37281000      -9.84900000      -0.01445721      -0.11753376       0.11183194
O        0.00000000       3.36856000      -1.99680000       0.00809490      -0.56165200       0.05861492
O        3.13934000       3.36856000      -1.99698000       0.03364873      -0.35585259       0.04279018
O        0.00000000       3.36856000      -7.23136000      -0.02991246      -0.41457228       0.00522425
O        3.13934000       3.36856000      -7.23154000       0.11024204      -0.33747418      -0.01531189
O        1.56967000       4.36645000      -4.61417000      -0.13545780      -0.22534880       0.11259140
O        4.70900000       4.36645000      -4.61435000       0.02344199      -0.12006971      -0.18465059
O        1.56967000       4.36645000      -9.84873000      -0.04687560      -0.70402515       0.23122669
O        4.70900000       4.36645000      -9.84891000      -0.03315756      -0.77022086       0.18374105
O        1.47725000       6.27741000      -1.82117000      -0.41520438      -0.62988859      -1.21593625
O        4.86464000       6.24243000      -1.98169000      -2.76443005      -1.40834372       0.93627234
O        1.61995000       6.32731000      -7.31166000       1.53166127      -0.83875191       0.30971729
O        4.86517000       6.34460000      -7.47943000      -1.63598950      -0.57050021       0.77976872
O        3.05954000       7.03375000      -4.56618000       0.45707832       0.81301963      -0.22949619
O        6.18691000       7.29296000      -4.84997000      -0.82777035       0.62583537       1.04907512
O        2.93032000       7.20019000      -9.98192000      -0.32476294      -1.75471420       0.32824744
O        6.12082000       7.35883000      -9.72636000      -0.18645996      -0.29736339      -0.50863973
O        0.10730000       9.16617000      -2.07481000      -1.21931203       0.38794102      -0.60271281
O        3.26194000       9.04041000      -1.86487000       1.75790738       0.18595086      -3.57951915
O        0.30985000       9.31249000      -7.13921000       0.25521484       0.12237681       0.06841522
O        3.02824000       9.42268000      -7.14425000       1.14826016      -0.55681029      -0.88827143
O        1.85096000      10.39352000      -4.44710000      -1.14939249      -0.20966812       0.64155372
O        4.88215000      10.09819000      -4.72612000       1.23175002       1.15344736      -0.40086181
O        1.46336000      10.32814000     -10.24421000      -0.18035038      -0.48469361       0.35201902
O        4.47315000       9.63727000      -9.69858000       0.80314887       1.01430761       1.38820656
Zn       1.56967000       0.37493000      -0.00603000      -0.00756272       0.98852609      -1.41214447
Zn       4.70901000       0.37493000      -0.00622000       0.00765158       0.98291747      -1.41055318
Zn       1.56967000       0.37493000      -5.24059000      -0.00848786       1.00288439      -1.38124082
Zn       4.70901000       0.37493000      -5.24077000       0.00763536       1.00144022      -1.38396022
Zn       3.13933000       1.37281000      -2.62340000      -0.00029745      -0.22361478       0.65971667
Zn       6.27867000       1.37281000      -2.62359000       0.00166834      -0.15749332       0.67806595
Zn       3.13933000       1.37281000      -7.85796000       0.00417737      -0.23753014       0.68484240
Zn       6.27867000       1.37281000      -7.85814000      -0.00142340      -0.21162529       0.68860479
Zn       0.00000000       3.36856000      -0.00594000       0.04268383      -0.65388395      -0.33109999
Zn       3.13934000       3.36856000      -0.00613000      -0.12831046      -0.55134151      -0.27742780
Zn       0.00000000       3.36856000      -5.24050000       0.03205055      -0.49268371      -0.15167128
Zn       3.13934000       3.36856000      -5.24068000      -0.08196429      -0.47642668      -0.13378871
Zn       1.56967000       4.36645000      -2.62331000      -0.17749098       0.28486571       0.12212733
Zn       4.70900000       4.36645000      -2.62350000       0.14624348       0.02116836      -0.10392944
Zn       1.56967000       4.36645000      -7.85787000       0.01940202       0.55641769       0.17202492
Zn       4.70900000       4.36645000      -7.85805000       0.09268866       0.08262793      -0.03166411
Zn       1.16784000       6.16884000     -10.39800000       0.63865727       0.71283311       0.41811924
Zn       4.50738000       6.15745000     -10.44808000       0.71645960       1.31092444      -0.15633727
Zn       1.39843000       6.25553000      -5.27241000       0.99523000      -0.27889603      -0.40003760
Zn       4.54200000       6.13216000      -5.54470000       0.25310295       0.95649681       0.94523582
Zn       3.03259000       6.96572000      -2.62121000       1.06555494       0.66459368      -0.33183930
Zn       6.14895000       7.29022000      -2.62247000       1.92690429       1.13535854      -1.63806330
Zn       3.27879000       7.42236000      -8.11944000      -0.47398525       0.09426146       1.32926105
Zn       0.15274000       7.40023000      -7.71651000      -0.13909841       0.51787970      -0.86108232
Zn       6.08191000       9.20737000      -0.16012000       0.10439350       0.17455368       0.71371109
Zn       2.92354000       8.94480000      -0.12653000      -0.53630065       1.67477534       2.41864003
Zn       0.29964000       9.33700000      -5.14841000       0.74972713      -0.24672382       0.21576304
Zn       3.26997000       9.39623000      -5.16697000      -1.42882898      -1.31811137      -1.34921919
Zn       1.78358000       9.92650000      -2.58102000      -0.82029485       0.49930663      -0.82772127
Zn       4.63742000      10.07209000      -2.95241000       0.37896934      -1.27586810       2.13074067
Zn       1.60298000      10.07613000      -8.40273000       0.85069156      -0.14023593       0.33109877
Zn       4.95848000       9.84968000      -7.76525000      -2.62080430      -0.03468807      -1.50373285
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.00652497 magmom=0.0006077 free_energy=-277.00727394 stress="-0.011679756642969982 0.003216691769866575 0.002833745231991342 0.003216691769866575 0.013369265305659364 -0.002919224784134361 0.002833745231991342 -0.002919224784134361 0.0017559074970119552" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00125826      -0.01160538       0.73421130
O        4.70901000       0.37493000      -1.99708000      -0.00472467      -0.00159364       0.73281880
O        1.56967000       0.37493000      -7.23145000      -0.00226687      -0.01315349       0.72285100
O        4.70901000       0.37493000      -7.23163000       0.00422826       0.00144157       0.72021093
O        3.13933000       1.37281000      -4.61426000      -0.00433263      -0.13217992       0.10801923
O        6.27867000       1.37281000      -4.61445000       0.00037189      -0.16319570       0.10465567
O        3.13933000       1.37281000      -9.84882000      -0.01435044      -0.10669973       0.10080132
O        6.27867000       1.37281000      -9.84900000      -0.00065072      -0.11516208       0.10651267
O        0.00000000       3.36856000      -1.99680000      -0.02245108      -0.58273490       0.04032323
O        3.13934000       3.36856000      -1.99698000      -0.14302909      -0.55217320       0.03170424
O        0.00000000       3.36856000      -7.23136000       0.11159439      -0.51912107       0.01766361
O        3.13934000       3.36856000      -7.23154000      -0.00795100      -0.58970375       0.02245713
O        1.56967000       4.36645000      -4.61417000      -0.08498225      -0.04688312      -0.00012383
O        4.70900000       4.36645000      -4.61435000       0.04043667       0.05777945      -0.09734028
O        1.56967000       4.36645000      -9.84873000       0.20090914      -1.72885225       0.38932327
O        4.70900000       4.36645000      -9.84891000      -0.04671324      -0.44033860      -0.00295277
O        1.37981000       6.24414000      -1.98824000      -0.16421114      -0.09551278       0.26951992
O        4.59949000       6.17533000      -1.93739000       0.08978031       0.93173817      -1.11299624
O        1.75744000       6.29264000      -7.29950000      -0.34952072       0.11205009       0.05460938
O        4.75412000       6.17232000      -7.39083000       0.22205398       2.10238368       0.05894659
O        3.11763000       7.16012000      -4.71062000      -0.33748622       1.20550731       0.95204572
O        6.25626000       7.36366000      -4.63654000      -0.16405466      -0.13624752      -1.70947612
O        2.88919000       7.13299000     -10.11893000      -0.17657494       1.10417147       1.02040120
O        6.22424000       7.21832000      -9.59423000      -1.29209791       0.67623883      -2.00811035
O        6.23139000       9.08519000      -2.01965000       0.77282161       1.14329025      -0.91238292
O        3.45686000       9.30954000      -2.02041000      -2.41535370      -1.85589902       2.18494696
O        0.27112000       9.32749000      -7.02986000       0.93442967       0.28786426      -1.84050117
O        3.13918000       9.14933000      -7.28837000      -0.84383653       1.11828703       0.59096071
O        1.77560000      10.23345000      -4.36978000       0.20299967       0.82343751      -1.10566285
O        4.86869000      10.36332000      -4.88872000       0.05015456      -0.27764459       0.91907334
O        1.50957000      10.17382000     -10.22341000      -1.79043490       1.99841695       0.84930443
O        4.54382000       9.73044000      -9.57299000      -0.32885483       0.43015425      -0.39349986
Zn       1.56967000       0.37493000      -0.00603000      -0.00066260       1.00231602      -1.40844536
Zn       4.70901000       0.37493000      -0.00622000       0.00125577       1.00666647      -1.40774395
Zn       1.56967000       0.37493000      -5.24059000      -0.00274327       1.01070382      -1.39967693
Zn       4.70901000       0.37493000      -5.24077000       0.00183460       1.01345962      -1.39817675
Zn       3.13933000       1.37281000      -2.62340000      -0.00544346      -0.16461152       0.68473199
Zn       6.27867000       1.37281000      -2.62359000       0.00070259      -0.14717179       0.68926927
Zn       3.13933000       1.37281000      -7.85796000       0.00030993      -0.15149483       0.70661075
Zn       6.27867000       1.37281000      -7.85814000       0.00354574      -0.16923637       0.69893971
Zn       0.00000000       3.36856000      -0.00594000      -0.16085175      -0.65096067      -0.32386455
Zn       3.13934000       3.36856000      -0.00613000       0.05911998      -0.59130459      -0.30241010
Zn       0.00000000       3.36856000      -5.24050000      -0.03206300      -0.51281976      -0.23131555
Zn       3.13934000       3.36856000      -5.24068000      -0.01874274      -0.53912714      -0.25800590
Zn       1.56967000       4.36645000      -2.62331000      -0.09321180      -0.04653375       0.06287414
Zn       4.70900000       4.36645000      -2.62350000       0.10698523      -0.29598854      -0.13777785
Zn       1.56967000       4.36645000      -7.85787000       0.06145938       0.31627311       0.26552179
Zn       4.70900000       4.36645000      -7.85805000       0.02302807      -0.97004335      -0.36069385
Zn       1.22735000       6.09395000     -10.36091000       0.06762536       1.38062080      -1.11485623
Zn       4.43076000       6.18229000      -0.04295000       1.77609840       0.04559923       0.60691685
Zn       1.45890000       6.22283000      -5.32730000       0.12412877       0.36066315      -0.05468188
Zn       4.52657000       6.16546000      -5.51132000       0.76008369       0.30911690       0.92358346
Zn       2.94572000       7.05894000      -2.69830000       0.97726314       0.15976238      -0.41250442
Zn       6.12397000       7.24931000      -2.79060000      -0.31755514      -0.42237192       1.30634794
Zn       3.30824000       7.43363000      -8.15013000      -0.37010219      -1.36740063       0.27941979
Zn       0.18781000       7.45029000      -7.78238000       0.02668217      -1.05933709       0.84394851
Zn       6.04460000       9.36414000      -0.15441000      -0.36603160      -0.80296563       0.47589528
Zn       2.83890000       9.04549000      -0.09363000       3.01004701      -1.24773938      -0.25747607
Zn       0.32996000       9.36716000      -5.15785000      -1.25301910      -0.42356976       1.10265230
Zn       3.22480000       9.34532000      -5.22791000       0.35827113      -0.79089818      -0.68857646
Zn       1.78203000       9.94268000      -2.59957000      -1.65739035      -0.61532874       1.31638659
Zn       4.64032000      10.12961000      -2.97722000       2.96648512       0.69493877      -2.35204370
Zn       1.57193000      10.17977000      -8.35931000       0.51976385      -1.19796176       1.11011045
Zn       4.90209000       9.82369000      -7.72088000      -1.00403382       0.24268505      -0.51327351
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.43571899 magmom=-8.16e-05 free_energy=-277.43711136 stress="-0.007605140751533303 0.0010266472738683968 0.0009625627911297007 0.0010266472738683968 0.01713463448011886 0.0013997796003789999 0.0009625627911297007 0.0013997796003789999 0.0055133200206038116" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.01158444       0.01549687       0.72517692
O        4.70901000       0.37493000      -1.99708000      -0.00238824       0.01015393       0.72683264
O        1.56967000       0.37493000      -7.23145000      -0.00969961       0.03835196       0.72442434
O        4.70901000       0.37493000      -7.23163000       0.01076110       0.03106076       0.72556647
O        3.13933000       1.37281000      -4.61426000      -0.00209863      -0.08912850       0.08945798
O        6.27867000       1.37281000      -4.61445000      -0.00111023      -0.07248083       0.08489320
O        3.13933000       1.37281000      -9.84882000      -0.02192374      -0.10033550       0.12120942
O        6.27867000       1.37281000      -9.84900000       0.00450954      -0.08311844       0.12699207
O        0.00000000       3.36856000      -1.99680000      -0.22362690      -0.56683365       0.03444689
O        3.13934000       3.36856000      -1.99698000      -0.21383045      -0.63905402       0.03452149
O        0.00000000       3.36856000      -7.23136000       0.02797422      -0.29143449       0.00773227
O        3.13934000       3.36856000      -7.23154000       0.09377091      -0.50377897       0.03676904
O        1.56967000       4.36645000      -4.61417000       0.03885583       0.21235160      -0.21655435
O        4.70900000       4.36645000      -4.61435000      -0.03080239       0.45447668      -0.22211948
O        1.56967000       4.36645000      -9.84873000       0.13535254      -1.62533146       0.41186168
O        4.70900000       4.36645000      -9.84891000      -0.16958310      -0.09774832       0.04150954
O        1.24439000       6.18973000      -2.12330000       0.63527365       0.71199072       0.70381685
O        4.28938000       6.22206000      -2.06191000       2.23482200      -0.40194527       0.20512825
O        1.85161000       6.25025000      -7.27794000      -1.30867927       0.26382811      -0.56061177
O        4.67824000       6.36445000      -7.29310000       1.55939583      -0.49491249      -0.51843459
O        3.13320000       7.50745000      -4.67933000      -0.10359802      -2.34324726      -0.00804534
O        6.25558000       7.42573000      -4.78791000      -0.11746261      -0.97472369      -0.71549098
O        2.83445000       7.21884000     -10.03081000       0.38402536       0.21621329       0.10385060
O        6.05869000       7.21625000      -9.84925000       0.12935452       0.31559237       0.32122844
O        6.20773000       9.24779000      -2.16315000      -0.12927380      -0.30848045       0.85810348
O        3.32631000       9.28023000      -1.96188000       0.43343022      -0.22482692      -0.20654874
O        0.38596000       9.38077000      -7.22052000      -2.50423651      -1.22935944       1.49136794
O        3.09131000       9.10085000      -7.32612000      -0.75569134       0.89500062       0.65788856
O        1.74515000      10.26010000      -4.44006000       1.14129662       0.43638968       0.06612784
O        4.94627000      10.61625000      -4.88167000      -0.60146515      -1.22854008      -0.51761666
O        1.30043000      10.36196000     -10.05458000       1.39858336      -0.04925538      -0.75186445
O        4.55219000       9.95316000      -9.53381000      -1.34382691       0.13774917      -0.91198873
Zn       1.56967000       0.37493000      -0.00603000       0.00469597       0.97396004      -1.42079777
Zn       4.70901000       0.37493000      -0.00622000      -0.00513607       0.98203696      -1.42251017
Zn       1.56967000       0.37493000      -5.24059000       0.00492976       0.98104971      -1.39784967
Zn       4.70901000       0.37493000      -5.24077000      -0.00794586       0.98061709      -1.39980936
Zn       3.13933000       1.37281000      -2.62340000      -0.00557583      -0.16295251       0.72164551
Zn       6.27867000       1.37281000      -2.62359000      -0.00792148      -0.18181559       0.72024136
Zn       3.13933000       1.37281000      -7.85796000       0.00813524      -0.20507251       0.68340161
Zn       6.27867000       1.37281000      -7.85814000      -0.00542947      -0.25991440       0.66591582
Zn       0.00000000       3.36856000      -0.00594000      -0.18328243      -0.63925500      -0.33920151
Zn       3.13934000       3.36856000      -0.00613000       0.11370490      -0.60752618      -0.34192948
Zn       0.00000000       3.36856000      -5.24050000      -0.01810174      -0.55013251      -0.22204678
Zn       3.13934000       3.36856000      -5.24068000      -0.02006267      -0.61444675      -0.26811839
Zn       1.56967000       4.36645000      -2.62331000       0.11521911      -0.36761291       0.04191822
Zn       4.70900000       4.36645000      -2.62350000       0.00167809       0.05521307       0.12524501
Zn       1.56967000       4.36645000      -7.85787000       0.07292553       0.10678919       0.16798945
Zn       4.70900000       4.36645000      -7.85805000      -0.00130366       0.50235517      -0.01457858
Zn       1.29345000       6.09851000     -10.38190000      -0.78046641       1.87138203      -1.22846053
Zn       4.44656000       6.22577000      -0.08444000       0.85090762       0.36993494      -0.05626396
Zn       1.53948000       6.20697000      -5.38939000      -0.02956594       0.83431212       0.75031708
Zn       4.54973000       6.22918000      -5.41363000       0.31739528       0.63726232       0.99594612
Zn       2.90230000       7.17925000      -2.80474000      -0.94925488       0.94810514       0.37575772
Zn       6.09255000       7.19490000      -2.90331000      -0.78163070       0.45595637       1.12357842
Zn       3.31487000       7.37301000      -8.16306000      -0.58475686      -0.43465131       0.27418165
Zn       0.21938000       7.44890000      -7.82771000      -0.35977518      -0.79777283      -0.52803478
Zn       5.98231000       9.48520000      -0.12238000       0.05937672      -0.92362584      -0.82180232
Zn       2.87830000       9.12287000      -0.04019000       0.65585191       1.18665189       0.28205794
Zn       0.28814000       9.37389000      -5.12380000      -1.33445215       0.29165971      -0.77344526
Zn       3.17689000       9.24205000      -5.34049000       0.32055512       2.13343449       0.04372978
Zn       1.68394000       9.93266000      -2.56836000      -0.42578780       0.12983089      -0.52677071
Zn       4.77290000      10.19984000      -3.09077000      -0.58357422      -0.63605453       0.37541938
Zn       1.57869000      10.22947000      -8.25476000       1.63811032       0.14196628      -0.46681842
Zn       4.77880000       9.81070000      -7.69977000       1.24401342       0.38419485       0.21146184
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.71587686 magmom=-0.0030458 free_energy=-276.71937718 stress="-0.008370857042779288 0.0006569732739418088 -0.0013654909337695912 0.0006569732739418088 0.021871057194994617 -0.0008188736204032869 -0.0013654909337695912 -0.0008188736204032869 0.008699022566588685" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00322484       0.02733343       0.72184452
O        4.70901000       0.37493000      -1.99708000      -0.00272678       0.02953332       0.72219800
O        1.56967000       0.37493000      -7.23145000       0.00234821       0.05400984       0.71886311
O        4.70901000       0.37493000      -7.23163000       0.00200113       0.05490965       0.71992173
O        3.13933000       1.37281000      -4.61426000      -0.00193717      -0.09381413       0.09007609
O        6.27867000       1.37281000      -4.61445000       0.00463676      -0.08331313       0.09239778
O        3.13933000       1.37281000      -9.84882000      -0.01433382      -0.10186190       0.12505142
O        6.27867000       1.37281000      -9.84900000       0.00122669      -0.09575434       0.12140342
O        0.00000000       3.36856000      -1.99680000      -0.15162272      -0.50019557       0.02675015
O        3.13934000       3.36856000      -1.99698000      -0.19259005      -0.46699397       0.04357629
O        0.00000000       3.36856000      -7.23136000      -0.01123257      -0.30222830       0.00355881
O        3.13934000       3.36856000      -7.23154000       0.11600751      -0.29912162       0.01863559
O        1.56967000       4.36645000      -4.61417000       0.12146982       0.41377831      -0.25007978
O        4.70900000       4.36645000      -4.61435000      -0.05938167       0.49131048      -0.35071937
O        1.56967000       4.36645000      -9.84873000      -0.09543093      -0.12282732      -0.05654622
O        4.70900000       4.36645000      -9.84891000      -0.25260286       0.34715877      -0.08378090
O        1.24742000       6.27318000      -2.11485000       0.72308557       0.12866785       0.08871433
O        4.39569000       6.25699000      -2.20571000       0.37593133       0.30833184       0.32574841
O        1.69333000       6.26909000      -7.36588000       0.51680678      -0.15511301      -0.08302684
O        4.87222000       6.50980000      -7.29776000      -1.22480538      -1.37727527      -0.10898834
O        3.11949000       7.45405000      -4.67874000      -0.10192968      -0.89501078      -1.52421235
O        6.25436000       7.32766000      -5.15111000       0.56200640       0.46251232       2.44026670
O        2.82929000       7.37100000      -9.93131000       0.04295182      -0.97364730      -1.08627065
O        5.94002000       7.33778000     -10.07104000       1.82044799       0.72472170       0.96997347
O        6.14010000       9.36885000      -2.13845000      -0.81361587      -0.81502925       0.73446975
O        3.13395000       9.12136000      -1.88280000       0.52540138      -0.00568940      -1.28339087
O        0.10572000       9.26365000      -7.23216000       1.01226519       0.28264256       0.22290752
O        2.89908000       9.26112000      -7.25749000       1.10585513      -0.77791325      -1.03872606
O        1.90919000      10.37467000      -4.51255000      -1.55742654      -0.84338684       0.81142110
O        4.88984000      10.61853000      -4.98504000      -0.45298457      -0.92392598      -0.55098658
O        1.30175000      10.57347000      -9.99452000       0.01825998      -1.08477590       0.03161400
O        4.33570000      10.21822000      -9.67489000       1.50186663       0.20274354       1.36403464
Zn       1.56967000       0.37493000      -0.00603000       0.00223559       0.96885978      -1.41331696
Zn       4.70901000       0.37493000      -0.00622000       0.00026659       0.97270234      -1.41269616
Zn       1.56967000       0.37493000      -5.24059000       0.00319418       0.97311884      -1.38991144
Zn       4.70901000       0.37493000      -5.24077000      -0.00302971       0.97418698      -1.39391853
Zn       3.13933000       1.37281000      -2.62340000      -0.00395931      -0.20115805       0.70130747
Zn       6.27867000       1.37281000      -2.62359000      -0.00409440      -0.20558487       0.70343542
Zn       3.13933000       1.37281000      -7.85796000       0.00982381      -0.26252770       0.66151114
Zn       6.27867000       1.37281000      -7.85814000      -0.00474822      -0.25228997       0.66487015
Zn       0.00000000       3.36856000      -0.00594000      -0.08582312      -0.55892697      -0.28952448
Zn       3.13934000       3.36856000      -0.00613000       0.05491097      -0.53867346      -0.28776857
Zn       0.00000000       3.36856000      -5.24050000      -0.06266515      -0.46213752      -0.22830037
Zn       3.13934000       3.36856000      -5.24068000       0.04742491      -0.56495772      -0.18776008
Zn       1.56967000       4.36645000      -2.62331000       0.02141413       0.15102284       0.08597520
Zn       4.70900000       4.36645000      -2.62350000      -0.01910202      -0.14389039       0.04308153
Zn       1.56967000       4.36645000      -7.85787000      -0.03329873      -0.07133484      -0.02998171
Zn       4.70900000       4.36645000      -7.85805000       0.13970840       0.77245956       0.09803528
Zn       1.32307000       6.20376000      -0.00390000      -0.60430687       1.06471378      -0.57494031
Zn       4.50673000       6.28106000      -0.12979000      -0.70179067      -0.12126926      -0.53087328
Zn       1.62234000       6.23194000      -5.41664000      -0.24362378       0.13466363       0.34843975
Zn       4.59447000       6.32395000      -5.26342000       0.34605723      -0.57031348      -0.79672153
Zn       2.82190000       7.34408000      -2.87706000      -0.04278995       0.03202665       2.63570748
Zn       6.01569000       7.15411000      -2.94097000      -0.09509214       0.44597222       0.09127775
Zn       3.29503000       7.27159000      -8.15101000       0.14179613      -0.14533096       1.54568459
Zn       0.23177000       7.40110000      -7.89685000      -0.77828641       0.25412910      -0.67841335
Zn       5.91842000       9.56323000      -0.12131000       0.38076994       0.00280947       0.63649617
Zn       2.96417000       9.25458000     -10.44060000      -1.14172338       0.66569202      -0.25562573
Zn       0.17666000       9.39156000      -5.12470000       0.88509856       0.44642108      -1.01020292
Zn       3.14737000       9.23393000      -5.44552000       0.27758766       1.34897335       2.01365333
Zn       1.56921000       9.92741000      -2.55625000       1.30644811       0.64204958      -1.40572674
Zn       4.91053000      10.25540000      -3.21183000      -1.35350415      -0.20943277       0.68878118
Zn       1.64812000      10.27109000      -8.15517000      -1.34771922       0.12600219      -1.26525991
Zn       4.70197000       9.81884000      -7.67391000      -0.60790186       0.72224822      -1.74401326
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.89867779 magmom=0.0006439 free_energy=-276.89972032 stress="-0.011293692383905244 -0.0013991178568569461 -0.00034170222114877593 -0.0013991178568569461 0.02198636608017093 -0.0028888602604180504 -0.00034170222114877593 -0.0028888602604180504 0.011857593415958052" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00053590       0.01998031       0.71739708
O        4.70901000       0.37493000      -1.99708000      -0.00179729       0.02166862       0.71752978
O        1.56967000       0.37493000      -7.23145000       0.00548877       0.00877865       0.73206090
O        4.70901000       0.37493000      -7.23163000      -0.00405349       0.00560849       0.73183293
O        3.13933000       1.37281000      -4.61426000       0.00086184      -0.13591028       0.11189525
O        6.27867000       1.37281000      -4.61445000       0.00208929      -0.14653568       0.11767751
O        3.13933000       1.37281000      -9.84882000       0.00224006      -0.16502108       0.10559697
O        6.27867000       1.37281000      -9.84900000      -0.01302371      -0.16833338       0.09901032
O        0.00000000       3.36856000      -1.99680000      -0.04807456      -0.37295303      -0.01798514
O        3.13934000       3.36856000      -1.99698000      -0.09519982      -0.34427212      -0.01066577
O        0.00000000       3.36856000      -7.23136000       0.02585425      -0.46066774       0.04559128
O        3.13934000       3.36856000      -7.23154000       0.06097855      -0.40222145       0.04988653
O        1.56967000       4.36645000      -4.61417000       0.02999667       0.39428704      -0.21093488
O        4.70900000       4.36645000      -4.61435000       0.03027438       0.48194761      -0.19366737
O        1.56967000       4.36645000      -9.84873000      -0.23002409       0.53062496      -0.43260540
O        4.70900000       4.36645000      -9.84891000      -0.11981116       0.75167599      -0.38291295
O        1.38379000       6.37939000      -2.09558000      -0.66630027      -0.78926777      -0.61487658
O        4.56396000       6.29871000      -2.22488000      -1.82104347      -0.57087121       1.05644349
O        1.63702000       6.26010000      -7.46015000       0.47616461      -0.00729969       0.74334101
O        4.85653000       6.35834000      -7.32085000      -0.45131870      -0.42467717       0.17163493
O        3.06953000       7.23646000      -4.86317000       0.77829440       2.64201996       1.53300780
O        0.07015000       7.31485000      -4.98849000      -0.15078493       0.74705716       1.74398973
O        2.89021000       7.34604000     -10.01866000       1.18524841       0.34518003       0.42101133
O        6.13936000       7.57205000     -10.07439000      -0.70059548      -0.49185920       0.67846481
O        5.93959000       9.34006000      -2.00153000       0.92236913       0.48956586      -1.15215499
O        3.08958000       9.05542000      -2.02219000       0.66724643       2.64117643       1.14215435
O        6.25337000       9.16879000      -7.15400000       1.21602317       0.68612431      -0.62017306
O        2.92524000       9.24507000      -7.33955000      -0.49587430      -1.11014116       0.40996926
O        1.76016000      10.31428000      -4.43769000      -0.90075230      -0.39883251      -0.70164633
O        4.72408000      10.42676000      -5.16960000      -0.12778197       0.15689514       1.37293727
O        1.33953000      10.55734000      -9.96203000      -0.14869902      -0.62278567      -0.24604561
O        4.38008000      10.48893000      -9.56199000       0.56937121      -0.59164199      -0.35262746
Zn       1.56967000       0.37493000      -0.00603000      -0.00340021       1.01416817      -1.38375747
Zn       4.70901000       0.37493000      -0.00622000       0.00409461       1.00896006      -1.38176308
Zn       1.56967000       0.37493000      -5.24059000      -0.00222007       1.00276054      -1.40168671
Zn       4.70901000       0.37493000      -5.24077000       0.00095105       1.00486776      -1.40208281
Zn       3.13933000       1.37281000      -2.62340000      -0.00260429      -0.20270252       0.67367381
Zn       6.27867000       1.37281000      -2.62359000      -0.00151490      -0.20479337       0.67239335
Zn       3.13933000       1.37281000      -7.85796000       0.00035176      -0.18848590       0.67108904
Zn       6.27867000       1.37281000      -7.85814000       0.00277770      -0.15817633       0.67727296
Zn       0.00000000       3.36856000      -0.00594000       0.07095093      -0.38444909      -0.14822251
Zn       3.13934000       3.36856000      -0.00613000      -0.09155246      -0.34994875      -0.16705732
Zn       0.00000000       3.36856000      -5.24050000      -0.05914631      -0.38808865      -0.26960280
Zn       3.13934000       3.36856000      -5.24068000       0.06033548      -0.46973147      -0.22173850
Zn       1.56967000       4.36645000      -2.62331000      -0.00477529       0.43737671       0.07421278
Zn       4.70900000       4.36645000      -2.62350000      -0.08454745      -0.22015101      -0.04643484
Zn       1.56967000       4.36645000      -7.85787000      -0.09116292      -0.38105734      -0.27420238
Zn       4.70900000       4.36645000      -7.85805000       0.14255878       0.54937202       0.12047026
Zn       1.31740000       6.36054000      -0.12314000       0.00902008      -0.31000938       0.13017244
Zn       4.54073000       6.33589000      -0.19501000       0.29425165       0.40549785       0.31053013
Zn       1.67681000       6.25500000      -5.42745000      -1.97637781      -1.58535418      -0.84095764
Zn       4.66772000       6.37962000      -5.16295000       1.04008685      -1.42578658      -1.51138751
Zn       2.74162000       7.49274000      -2.83827000       0.83242311      -2.09312906      -0.64929932
Zn       5.95451000       7.14779000      -2.97531000       2.27212502       1.00642087      -0.21295134
Zn       3.27556000       7.16912000      -8.07115000      -0.15577657       0.09699722      -0.19250536
Zn       0.19556000       7.36765000      -8.00132000      -1.10720317       0.38794610      -0.46342907
Zn       5.88075000       9.63096000      -0.08781000       0.43029703       0.12529981       1.24357497
Zn       2.99422000       9.41514000     -10.38848000      -0.45492504      -0.22048755      -0.68766315
Zn       0.11580000       9.42819000      -5.18295000       1.16924307      -0.56132840      -1.09280420
Zn       3.13093000       9.30762000      -5.45215000      -0.58143809      -0.21011060       1.30815758
Zn       1.51558000       9.95107000      -2.61222000      -0.31369007      -0.21262076       0.40427605
Zn       4.96723000      10.28919000      -3.28870000      -1.20749559      -0.48667228       0.17077089
Zn       1.65295000      10.32077000      -8.13339000      -1.65296293      -0.45613657      -0.76341102
Zn       4.61620000       9.86701000      -7.74062000       1.46449532       0.75025326      -1.11077421
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.47873684 magmom=0.0003792 free_energy=-276.48072383 stress="-0.007023204897585783 -0.0009516710081805234 0.000662237718504599 -0.0009516710081805234 0.02359952792914952 -0.0022812977311920594 0.000662237718504599 -0.0022812977311920594 0.0016236597240453256" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00612970       0.01461276       0.69522101
O        4.70901000       0.37493000      -1.99708000       0.00504593       0.01943411       0.69386441
O        1.56967000       0.37493000      -7.23145000       0.00192358      -0.01916866       0.75774925
O        4.70901000       0.37493000      -7.23163000       0.00067454      -0.00094544       0.75345846
O        3.13933000       1.37281000      -4.61426000       0.00673348      -0.07650900       0.11036996
O        6.27867000       1.37281000      -4.61445000       0.00153951      -0.08226261       0.11949337
O        3.13933000       1.37281000      -9.84882000       0.00372244      -0.21656503       0.10211735
O        6.27867000       1.37281000      -9.84900000      -0.00766913      -0.24016895       0.09570621
O        0.00000000       3.36856000      -1.99680000      -0.05535968      -0.30919344      -0.13498972
O        3.13934000       3.36856000      -1.99698000      -0.13668739      -0.43365090      -0.12191046
O        0.00000000       3.36856000      -7.23136000       0.10960882      -0.59041575       0.15864262
O        3.13934000       3.36856000      -7.23154000      -0.05791279      -0.62319319       0.16177361
O        1.56967000       4.36645000      -4.61417000       0.03663091       0.59801124      -0.23476845
O        4.70900000       4.36645000      -4.61435000       0.12844936       0.72339549      -0.02113806
O        1.56967000       4.36645000      -9.84873000      -0.23813969       0.74206121      -0.42020634
O        4.70900000       4.36645000      -9.84891000       0.04583709       0.70069201      -0.40620253
O        1.39298000       6.32795000      -2.17814000      -0.50505889      -0.10677613       0.41336400
O        4.43780000       6.28166000      -2.09724000       0.51235913       0.48744568      -1.44179013
O        1.65206000       6.24379000      -7.39425000      -1.31764467       0.30569565       0.20850223
O        4.73226000       6.13289000      -7.27726000       1.21113140       2.00487842       1.04321466
O        3.12293000       7.46796000      -4.78976000       0.23976650      -0.96662201       0.56065463
O        0.18269000       7.46409000      -4.57818000       0.46336870      -0.00390152      -4.78670783
O        3.13800000       7.37727000     -10.03320000      -1.30457671       0.78352487       0.80542827
O        6.23621000       7.70873000      -9.94470000      -0.66115735      -0.80525564      -1.22077445
O        5.93505000       9.39670000      -2.04753000       0.81865662       0.24608930       0.39502864
O        3.16451000       9.43256000      -2.00120000      -0.22346085      -0.26808658      -0.09260722
O        0.12568000       9.21803000      -7.21356000      -0.75643058       0.45023393      -1.05179901
O        2.92948000       9.01185000      -7.36658000       0.27763797       1.14496925       0.00038791
O        1.44533000      10.19076000      -4.48357000       2.52517853       1.49018535       0.33917467
O        4.59230000      10.29674000      -5.09544000       1.26496453       1.38674551      -0.51344454
O        1.34791000      10.41103000      -9.98266000       0.08606966       0.62346263      -0.15034178
O        4.57954000      10.68192000      -9.51967000      -1.16515900       0.07229759      -1.20854664
Zn       1.56967000       0.37493000      -0.00603000      -0.00314174       1.03192008      -1.36394139
Zn       4.70901000       0.37493000      -0.00622000       0.00415668       1.02909518      -1.36299157
Zn       1.56967000       0.37493000      -5.24059000      -0.00062675       0.99448380      -1.42672881
Zn       4.70901000       0.37493000      -5.24077000       0.00001562       0.99417770      -1.42243430
Zn       3.13933000       1.37281000      -2.62340000      -0.00443168      -0.18076235       0.70728860
Zn       6.27867000       1.37281000      -2.62359000      -0.00087849      -0.21971697       0.69293181
Zn       3.13933000       1.37281000      -7.85796000      -0.00708429      -0.12797643       0.66031352
Zn       6.27867000       1.37281000      -7.85814000       0.00949257      -0.11892801       0.65853732
Zn       0.00000000       3.36856000      -0.00594000       0.04707305      -0.24305281      -0.03115352
Zn       3.13934000       3.36856000      -0.00613000      -0.06024520      -0.17267196      -0.10338549
Zn       0.00000000       3.36856000      -5.24050000      -0.04688774      -0.56230097      -0.39212767
Zn       3.13934000       3.36856000      -5.24068000       0.05249153      -0.56273065      -0.37388331
Zn       1.56967000       4.36645000      -2.62331000       0.11396702       0.03749854       0.12241109
Zn       4.70900000       4.36645000      -2.62350000      -0.15404213      -0.09555521       0.15005415
Zn       1.56967000       4.36645000      -7.85787000      -0.10091843      -0.61812419      -0.49884453
Zn       4.70900000       4.36645000      -7.85805000       0.08673085      -1.10411506      -0.46805779
Zn       1.31622000       6.51136000      -0.23742000       1.04539728      -0.26180128       0.69281974
Zn       4.59057000       6.40778000      -0.24177000       0.76941193      -0.45875730       1.17142188
Zn       1.64690000       6.21420000      -5.46830000      -0.03792942       0.46246972       0.94671581
Zn       4.78879000       6.36111000      -5.14612000      -0.46116198      -0.20505053      -1.08234210
Zn       2.71497000       7.56012000      -2.80630000       1.56792292       0.02690456       0.09551517
Zn       5.98196000       7.18180000      -2.97477000      -1.32907242      -0.55749325       5.06155594
Zn       3.25112000       7.07730000      -7.99657000      -0.00072073       1.04184406      -0.95765987
Zn       0.10211000       7.35556000      -8.12649000      -0.09431912      -0.39068389       1.73511055
Zn       5.86845000       9.70202000     -10.46681000       0.75475727      -0.57804194      -0.88110845
Zn       2.99636000       9.56272000     -10.38012000       0.91261916      -0.57443832      -0.85575501
Zn       0.10425000       9.43248000      -5.30958000      -1.72988127      -1.51738864      -1.63006517
Zn       3.06797000       9.36605000      -5.38522000      -2.04212150      -0.87204543      -0.19167641
Zn       1.45318000       9.96687000      -2.64815000       0.08563880      -0.09330621       0.88116619
Zn       4.95168000      10.29619000      -3.34764000      -0.97327294      -0.60796304       1.96726242
Zn       1.56260000      10.34147000      -8.15369000      -0.37980628      -1.71028345       0.64336842
Zn       4.58602000       9.94965000      -7.86032000       0.67295517      -0.83622588       1.24675867
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.79069236 magmom=-1.46e-05 free_energy=-276.79176701 stress="-0.0061257663996491145 0.0010337739787845493 0.0023135821368739824 0.0010337739787845493 0.0283215740080783 -0.0016760817971860898 0.0023135821368739824 -0.0016760817971860898 0.009711921624614935" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00494688       0.04878883       0.69181453
O        4.70901000       0.37493000      -1.99708000       0.00108866       0.04733861       0.69166798
O        1.56967000       0.37493000      -7.23145000       0.01396158       0.02358927       0.75152249
O        4.70901000       0.37493000      -7.23163000      -0.01204125       0.02774538       0.74958878
O        3.13933000       1.37281000      -4.61426000       0.00297331      -0.04714725       0.10012366
O        6.27867000       1.37281000      -4.61445000       0.01021322      -0.07115775       0.11537029
O        3.13933000       1.37281000      -9.84882000       0.01770825      -0.18571738       0.11396394
O        6.27867000       1.37281000      -9.84900000      -0.01806312      -0.21402727       0.09812767
O        0.00000000       3.36856000      -1.99680000      -0.16162633      -0.26078552      -0.11614320
O        3.13934000       3.36856000      -1.99698000      -0.10649596      -0.33886584      -0.12178020
O        0.00000000       3.36856000      -7.23136000       0.00021229      -0.54883973       0.15782599
O        3.13934000       3.36856000      -7.23154000      -0.00883455      -0.31158122       0.14303580
O        1.56967000       4.36645000      -4.61417000       0.10802546       0.42427882      -0.17240728
O        4.70900000       4.36645000      -4.61435000       0.18571285       0.50654210       0.06872505
O        1.56967000       4.36645000      -9.84873000      -0.11015752       0.64081843      -0.27188541
O        4.70900000       4.36645000      -9.84891000       0.03003117       0.97882531      -0.20672575
O        1.28995000       6.26009000      -2.19257000       0.65513537       0.95375649       0.24024098
O        4.37272000       6.34923000      -2.18918000       0.17529115      -0.05418942       0.50245777
O        1.43983000       6.29207000      -7.32074000       0.83042316      -0.14980227      -1.09037843
O        4.83497000       6.26294000      -7.07607000      -0.39206717       0.14101037      -1.99559084
O        3.28142000       7.56507000      -4.57594000       0.10297012      -1.22420135      -1.13127148
O        0.28209000       7.54676000      -4.81208000      -1.11288778      -1.31721950       1.17261674
O        3.17023000       7.53808000      -9.90279000      -0.68067727      -0.69077569      -0.67863587
O        6.17037000       7.65823000     -10.04515000      -0.32001027      -0.53289411      -0.26908122
O        6.06688000       9.48378000      -2.03506000      -1.35539440      -1.03233004       0.75001746
O        3.21431000       9.81465000      -1.97901000      -0.16553917      -1.18532043      -0.59722974
O        0.08659000       9.34311000      -7.46721000      -1.88902969      -1.30592161       0.83876222
O        2.96602000       9.00187000      -7.37635000       0.29540680       1.22577573       0.23450527
O        1.51320000      10.32069000      -4.55248000      -0.98367986       0.20348435       0.17649752
O        4.67458000      10.43288000      -5.12326000      -0.20016049      -0.33691915      -0.18000320
O        1.36641000      10.39100000     -10.02884000      -0.03493358       0.67173227       0.44607528
O        4.53694000      10.85034000      -9.69708000      -0.55197507      -0.92295547       0.64041001
Zn       1.56967000       0.37493000      -0.00603000      -0.00406935       1.01654385      -1.36940260
Zn       4.70901000       0.37493000      -0.00622000       0.00509974       1.00334369      -1.36920301
Zn       1.56967000       0.37493000      -5.24059000      -0.00556734       0.97242284      -1.42257680
Zn       4.70901000       0.37493000      -5.24077000       0.00470362       0.97569584      -1.42084196
Zn       3.13933000       1.37281000      -2.62340000       0.00039543      -0.22456231       0.70653745
Zn       6.27867000       1.37281000      -2.62359000      -0.00808725      -0.25534705       0.69219410
Zn       3.13933000       1.37281000      -7.85796000      -0.00682213      -0.23618443       0.62538446
Zn       6.27867000       1.37281000      -7.85814000       0.00722785      -0.16215232       0.64848619
Zn       0.00000000       3.36856000      -0.00594000       0.19201512      -0.22161259      -0.01876758
Zn       3.13934000       3.36856000      -0.00613000      -0.19319222      -0.15534903      -0.07999590
Zn       0.00000000       3.36856000      -5.24050000      -0.09125729      -0.61560646      -0.35965492
Zn       3.13934000       3.36856000      -5.24068000       0.09159784      -0.54910550      -0.27550124
Zn       1.56967000       4.36645000      -2.62331000       0.18158834      -0.35561416       0.06641843
Zn       4.70900000       4.36645000      -2.62350000      -0.22201137       0.03350717       0.07962430
Zn       1.56967000       4.36645000      -7.85787000      -0.14686741      -0.11010050      -0.53752028
Zn       4.70900000       4.36645000      -7.85805000       0.17033286       0.16311628      -0.01608048
Zn       1.37344000       6.64900000      -0.31307000       1.36380327      -0.30257002       1.24182721
Zn       4.67362000       6.46385000      -0.23058000      -0.67438927      -0.23324319       0.50571018
Zn       1.59880000       6.18589000      -5.45948000       0.38821900       0.86030322       1.57521385
Zn       4.89447000       6.32949000      -5.18762000      -0.54507594       0.68678381       0.82268432
Zn       2.77184000       7.61499000      -2.77167000       0.65783494      -0.20713161       0.66269896
Zn       5.97830000       7.21390000      -2.78739000       0.22098869       1.23439705      -0.92885510
Zn       3.22044000       7.03749000      -7.96730000      -0.38256579       0.87884874       0.03904505
Zn       6.27344000       7.32558000      -8.16565000      -0.06433695       0.09571840       1.17871934
Zn       5.89754000       9.74625000     -10.41596000       0.28557086      -0.15646402      -1.11916345
Zn       3.04758000       9.68454000     -10.42044000       0.96674976      -0.13019071      -0.69370626
Zn       0.03318000       9.37257000      -5.51094000       0.11024571       0.57046078       0.62282616
Zn       2.91161000       9.38620000      -5.32146000       1.25968110      -0.16967746      -0.78364880
Zn       1.40650000       9.98103000      -2.63886000       2.05126837       0.81963851      -0.84696621
Zn       4.87579000      10.26699000      -3.30056000      -1.15421993      -0.26994422       0.77332131
Zn       1.45759000      10.27661000      -8.15472000       2.03114532      -0.18947025      -0.78695246
Zn       4.60099000       9.99996000      -7.93320000      -0.81063859       0.07051068      -0.06407103
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-275.96952636 magmom=-0.0012713 free_energy=-275.97088726 stress="-0.011575868408777121 -0.0021634888719504653 -0.0009239273253537168 -0.0021634888719504653 0.02862823945533384 -0.0020778000981800373 -0.0009239273253537168 -0.0020778000981800373 0.013414548833741166" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00886615       0.06180506       0.67717296
O        4.70901000       0.37493000      -1.99708000       0.00229118       0.06639246       0.67491252
O        1.56967000       0.37493000      -7.23145000       0.01147285       0.04462581       0.75629906
O        4.70901000       0.37493000      -7.23163000      -0.01041001       0.04594752       0.75900373
O        3.13933000       1.37281000      -4.61426000      -0.00482271      -0.05497362       0.09643420
O        6.27867000       1.37281000      -4.61445000       0.01605922      -0.07691487       0.11293573
O        3.13933000       1.37281000      -9.84882000       0.02865265      -0.24432555       0.12146888
O        6.27867000       1.37281000      -9.84900000      -0.03081429      -0.24397887       0.10377530
O        0.00000000       3.36856000      -1.99680000      -0.13052849      -0.13423011      -0.18184753
O        3.13934000       3.36856000      -1.99698000      -0.08657540      -0.22732986      -0.18227484
O        0.00000000       3.36856000      -7.23136000      -0.11211239      -0.39120404       0.21541838
O        3.13934000       3.36856000      -7.23154000       0.07347507      -0.17720245       0.20136140
O        1.56967000       4.36645000      -4.61417000       0.09670568       0.34777787      -0.09373239
O        4.70900000       4.36645000      -4.61435000       0.23350835       0.47393461      -0.10436405
O        1.56967000       4.36645000      -9.84873000      -0.01687305       0.29221820      -0.26863913
O        4.70900000       4.36645000      -9.84891000      -0.04367365       0.95814537      -0.15635670
O        1.32631000       6.37918000      -2.16634000       0.74432792       0.09236117      -0.49593594
O        4.36094000       6.40379000      -2.20805000       0.23093791      -0.64528637       1.09180592
O        1.40212000       6.30992000      -7.42656000       1.20953298      -0.21617485       0.61774410
O        4.83957000       6.45318000      -7.20315000      -1.84241306      -1.85593277       0.13427013
O        3.42202000       7.40200000      -4.57496000      -1.69061450       0.56173720      -0.72545116
O        0.17230000       7.41548000      -4.90096000       0.40933709       1.12133105       1.33475971
O        3.02425000       7.58487000      -9.89047000       0.57743332      -0.30060804      -0.46664064
O        6.08885000       7.54088000     -10.21174000       1.62730507       1.30154263       1.63719338
O        6.01384000       9.38039000      -1.91210000       0.50032549      -0.20320443      -1.24876346
O        3.21434000       9.93505000      -2.06707000      -0.26599977      -1.42712199       0.51260227
O        6.09336000       9.22603000      -7.60449000       2.29766265      -0.66054796       0.28820107
O        3.01701000       9.26398000      -7.32910000      -1.67794403      -0.38561550       0.43504400
O        1.47422000      10.52171000      -4.55930000      -0.74288955      -1.19256163      -0.06667116
O        4.72116000      10.51328000      -5.20525000      -0.42884372      -1.16783055       1.68913497
O        1.38136000      10.52271000     -10.00063000       0.04066022      -0.03897234      -0.21305553
O        4.40120000      10.86109000      -9.75477000       1.90618144       0.04039273       0.70574192
Zn       1.56967000       0.37493000      -0.00603000      -0.00002382       1.02684644      -1.35328433
Zn       4.70901000       0.37493000      -0.00622000      -0.00068368       1.00426246      -1.35004187
Zn       1.56967000       0.37493000      -5.24059000      -0.00632040       0.96613503      -1.41470344
Zn       4.70901000       0.37493000      -5.24077000       0.00388929       0.97102816      -1.41754841
Zn       3.13933000       1.37281000      -2.62340000      -0.00057717      -0.24290007       0.70776530
Zn       6.27867000       1.37281000      -2.62359000      -0.00724591      -0.28661800       0.68721319
Zn       3.13933000       1.37281000      -7.85796000      -0.00411395      -0.26145645       0.58707649
Zn       6.27867000       1.37281000      -7.85814000       0.00202655      -0.19498033       0.61283430
Zn       0.00000000       3.36856000      -0.00594000       0.31089201      -0.08683700       0.07363848
Zn       3.13934000       3.36856000      -0.00613000      -0.30393394      -0.06250197       0.01583801
Zn       0.00000000       3.36856000      -5.24050000      -0.12560322      -0.65157243      -0.32502042
Zn       3.13934000       3.36856000      -5.24068000       0.12847860      -0.53101419      -0.24960201
Zn       1.56967000       4.36645000      -2.62331000       0.08329568       0.24568717       0.24868496
Zn       4.70900000       4.36645000      -2.62350000      -0.27443446       0.27574166       0.05863984
Zn       1.56967000       4.36645000      -7.85787000      -0.14607776       0.01936672      -0.68450591
Zn       4.70900000       4.36645000      -7.85805000       0.16746252       0.33825486      -0.11119722
Zn       1.50999000       6.77387000      -0.31665000       0.48379455      -0.48416832       1.31835742
Zn       4.71340000       6.49157000      -0.19025000      -2.64232736      -1.64534066      -0.24877324
Zn       1.57416000       6.20335000      -5.37006000       0.96839982       0.53845196       0.00081812
Zn       4.96606000       6.32478000      -5.20148000      -1.50308794      -0.52024097      -0.09622107
Zn       2.87423000       7.65828000      -2.70741000       0.43190667      -0.59533819      -0.45935274
Zn       5.97916000       7.31005000      -2.61681000       0.33774495       1.20868428      -0.88545779
Zn       3.16704000       7.05020000      -7.94277000      -0.70622792       1.12972659      -0.20546248
Zn       6.16382000       7.30131000      -8.14095000       1.21685167       0.69088932      -1.14580019
Zn       5.94605000       9.77839000     -10.42758000      -0.05698288       0.10377011      -0.43031885
Zn       3.14282000       9.79366000      -0.03716000      -1.56296243      -0.84772625      -0.89000256
Zn       6.22659000       9.32505000      -5.69115000       0.06992790       0.64156447       2.05672633
Zn       2.80863000       9.39627000      -5.29854000       1.62324383       0.09494972      -0.43917762
Zn       1.44311000      10.03346000      -2.66432000      -0.90459706       0.47801682      -0.87662491
Zn       4.73997000      10.22058000      -3.19999000       0.19579773       0.19251200      -1.57985463
Zn       1.43954000      10.17424000      -8.18034000       0.98056000      -0.75717147       0.26944740
Zn       4.55967000      10.06265000      -8.01131000      -1.67156018       1.47778266      -0.43563724
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.86407549 magmom=-8.1e-05 free_energy=-276.86628833 stress="-0.00823271468248852 -0.0020439024933249107 -0.001609173999001846 -0.0020439024933249107 0.025317062990063078 -0.0012206522518244452 -0.001609173999001846 -0.0012206522518244452 0.007394656154752949" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.01245840       0.05500350       0.67383841
O        4.70901000       0.37493000      -1.99708000       0.00878154       0.05539631       0.67070791
O        1.56967000       0.37493000      -7.23145000      -0.00664950       0.00279284       0.76536662
O        4.70901000       0.37493000      -7.23163000       0.00461826       0.00013125       0.76697547
O        3.13933000       1.37281000      -4.61426000       0.00222023      -0.08454888       0.11892780
O        6.27867000       1.37281000      -4.61445000       0.00471450      -0.07535686       0.12272870
O        3.13933000       1.37281000      -9.84882000       0.03168692      -0.28003691       0.09739386
O        6.27867000       1.37281000      -9.84900000      -0.03269968      -0.26000068       0.09475547
O        0.00000000       3.36856000      -1.99680000      -0.03796148      -0.04687508      -0.21744016
O        3.13934000       3.36856000      -1.99698000      -0.08420925      -0.27098443      -0.20524243
O        0.00000000       3.36856000      -7.23136000      -0.09532714      -0.40235557       0.22645227
O        3.13934000       3.36856000      -7.23154000       0.02645186      -0.51774437       0.25051905
O        1.56967000       4.36645000      -4.61417000      -0.03778162       0.32020868       0.03579846
O        4.70900000       4.36645000      -4.61435000       0.21349804       0.58390257      -0.04490196
O        1.56967000       4.36645000      -9.84873000       0.03132088       0.25248676      -0.29615852
O        4.70900000       4.36645000      -9.84891000      -0.01905661       0.88123869      -0.32429426
O        1.51106000       6.54106000      -2.21524000      -0.75219821      -0.56282384       0.57542620
O        4.41432000       6.33860000      -2.01445000       0.59882140       0.16766014      -1.08663196
O        1.55884000       6.27394000      -7.40678000      -2.14955821      -0.03256680       1.14227743
O        4.58134000       6.28005000      -7.38903000       1.94383482      -0.28248567       1.08092182
O        3.22456000       7.32977000      -4.75422000      -0.22456564       0.70203862       0.49885350
O        0.10501000       7.47208000      -4.68816000      -0.17285730       0.04024826       0.01130130
O        3.08645000       7.61345000      -9.93337000       2.00276566       1.07327406       0.99404431
O        6.23913000       7.61760000     -10.07935000      -0.55236295      -0.26148522      -0.40379220
O        6.01649000       9.25483000      -1.99738000       0.24095321       2.43118180       0.27259540
O        3.14784000       9.72241000      -2.05809000      -0.18739167      -0.94720067       0.03387574
O        6.15530000       9.05607000      -7.64792000      -0.79693875       2.31060117       0.71106443
O        2.83058000       9.49269000      -7.19217000       2.17387184      -0.75929554      -0.14228831
O        1.24621000      10.48540000      -4.58165000       0.50642678      -1.04240874      -0.57648730
O        4.66017000      10.34255000      -4.95129000      -0.72914663      -0.35899031      -1.23739985
O        1.41895000      10.66121000     -10.00008000       0.46013886      -0.58464276      -0.04644761
O        4.59893000      10.85044000      -9.73493000      -0.29077416       0.38617802      -1.39087403
Zn       1.56967000       0.37493000      -0.00603000       0.00504348       1.04870260      -1.33779929
Zn       4.70901000       0.37493000      -0.00622000      -0.00741599       1.02595297      -1.33228317
Zn       1.56967000       0.37493000      -5.24059000      -0.00146496       0.98429173      -1.42593171
Zn       4.70901000       0.37493000      -5.24077000      -0.00170492       0.98506820      -1.42683477
Zn       3.13933000       1.37281000      -2.62340000      -0.00720299      -0.22436151       0.69814710
Zn       6.27867000       1.37281000      -2.62359000       0.00082346      -0.28040983       0.67482530
Zn       3.13933000       1.37281000      -7.85796000      -0.00798584      -0.12961380       0.62467187
Zn       6.27867000       1.37281000      -7.85814000       0.00367501      -0.15826397       0.61986746
Zn       0.00000000       3.36856000      -0.00594000       0.31253942      -0.01541832       0.10226938
Zn       3.13934000       3.36856000      -0.00613000      -0.31639020      -0.05438269       0.05491041
Zn       0.00000000       3.36856000      -5.24050000      -0.00613367      -0.63792011      -0.35863730
Zn       3.13934000       3.36856000      -5.24068000       0.02630406      -0.50692541      -0.39820243
Zn       1.56967000       4.36645000      -2.62331000       0.08797548       0.54157378       0.25989148
Zn       4.70900000       4.36645000      -2.62350000      -0.20086588       0.24355275       0.14479104
Zn       1.56967000       4.36645000      -7.85787000      -0.02637085      -0.15830238      -0.62019699
Zn       4.70900000       4.36645000      -7.85805000      -0.00941050      -0.23234870      -0.24553118
Zn       1.66452000       6.86448000      -0.26193000      -1.92420553      -1.42307629      -0.54807421
Zn       4.63498000       6.44668000      -0.14559000       0.28715338      -0.38571183       1.44942873
Zn       1.60051000       6.25805000      -5.26557000       0.27691722       0.54771173      -0.15618883
Zn       4.95832000       6.29909000      -5.21091000      -1.24679394       0.12246845      -0.35427876
Zn       3.00982000       7.66867000      -2.66128000       0.49561492      -0.75254659      -1.21112091
Zn       6.00277000       7.47109000      -2.49206000       0.60206658      -1.58487569      -1.17778765
Zn       3.06648000       7.13810000      -7.93487000      -0.14277952       1.64114064      -1.01993120
Zn       6.10333000       7.28540000      -8.16299000       0.61644935      -2.12853394       0.01646964
Zn       6.00185000       9.81085000      -0.00388000       1.06955664      -0.87619987      -0.73661810
Zn       3.17319000       9.87437000      -0.16909000      -0.92656519       0.15741358       1.09248605
Zn       6.14177000       9.31197000      -5.76414000       0.19800531       0.32710202       2.41510615
Zn       2.79464000       9.40735000      -5.29658000       0.50498898       0.19058551       0.99042693
Zn       1.44401000      10.11794000      -2.74542000      -1.49423187      -0.07674503      -0.76950977
Zn       4.60485000      10.17803000      -3.17375000       1.13900825      -0.25961964       0.43961934
Zn       1.47503000      10.03111000      -8.21168000      -1.10828239       0.67766450      -1.68103917
Zn       4.42841000      10.18259000      -8.09389000      -0.26648491      -1.10051316       2.04518899
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.21857184 magmom=-0.0001036 free_energy=-277.2206674 stress="-0.006564493123578602 -0.0024510281569576128 0.0014119264571907553 -0.0024510281569576128 0.024692218464807097 -0.0031339041618850217 0.0014119264571907553 -0.0031339041618850217 0.008905903503245029" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00336203       0.04244299       0.69631377
O        4.70901000       0.37493000      -1.99708000       0.00456957       0.04296127       0.69172228
O        1.56967000       0.37493000      -7.23145000      -0.00071357      -0.02083617       0.75027087
O        4.70901000       0.37493000      -7.23163000      -0.00113611      -0.00185810       0.74860018
O        3.13933000       1.37281000      -4.61426000       0.00663860      -0.09340575       0.13069153
O        6.27867000       1.37281000      -4.61445000      -0.00154991      -0.09641241       0.13265870
O        3.13933000       1.37281000      -9.84882000       0.03513548      -0.22368498       0.08252423
O        6.27867000       1.37281000      -9.84900000      -0.03142345      -0.20009041       0.08170554
O        0.00000000       3.36856000      -1.99680000       0.01568442      -0.14808193      -0.10909670
O        3.13934000       3.36856000      -1.99698000      -0.05959700      -0.24770994      -0.10896041
O        0.00000000       3.36856000      -7.23136000      -0.05716495      -0.60920143       0.14341457
O        3.13934000       3.36856000      -7.23154000      -0.08936629      -0.59234228       0.16021244
O        1.56967000       4.36645000      -4.61417000      -0.03796953       0.44936176       0.17328988
O        4.70900000       4.36645000      -4.61435000       0.07560391       0.49379040       0.05963694
O        1.56967000       4.36645000      -9.84873000       0.14804864       0.53556031      -0.10788783
O        4.70900000       4.36645000      -9.84891000      -0.06230357       0.93831893      -0.35638212
O        1.56199000       6.58026000      -2.15202000      -0.24584569      -0.58535233       0.63989875
O        4.58598000       6.30497000      -1.99956000      -0.01235922       0.48147545      -0.15019688
O        1.38855000       6.27434000      -7.19891000       0.34690033       0.67178920      -0.70393316
O        4.60162000       6.13817000      -7.32942000      -0.11535247       2.46269755       0.63091260
O        3.03392000       7.44511000      -4.80808000       1.97090593       0.30952695       1.06648878
O        0.01802000       7.54873000      -4.47505000      -0.73658598      -1.06451616      -0.89305878
O        3.45703000       7.81493000      -9.80557000      -1.48739199      -0.46958001      -0.12566382
O        0.05294000       7.66546000     -10.01614000       0.07019360      -0.30972858      -0.75340466
O        6.06695000       9.53965000      -2.05521000      -0.59990510      -0.02279417       0.61115810
O        3.03000000       9.36033000      -2.05176000      -0.21821661       1.96707975      -0.31391013
O        6.08715000       9.26493000      -7.58555000      -0.46551521      -0.26453166      -0.34603629
O        2.94932000       9.55729000      -7.14851000      -1.11145113      -1.13946126      -0.93307194
O        1.13460000      10.24877000      -4.70545000       1.00653646       0.63564613       0.19722340
O        4.47044000      10.10913000      -4.93823000       1.11252920       1.23225588       0.32789399
O        1.53826000      10.67773000     -10.02146000      -0.27805121      -0.34342007      -0.12920992
O        4.73602000      10.90388000      -9.88231000      -1.31844849      -0.57218313       0.54763307
Zn       1.56967000       0.37493000      -0.00603000       0.00572510       1.03095612      -1.35691110
Zn       4.70901000       0.37493000      -0.00622000      -0.00612324       1.01003315      -1.35128718
Zn       1.56967000       0.37493000      -5.24059000      -0.00189948       0.98875912      -1.42977227
Zn       4.70901000       0.37493000      -5.24077000       0.00140926       0.98805326      -1.42648432
Zn       3.13933000       1.37281000      -2.62340000      -0.00725486      -0.23781210       0.67204928
Zn       6.27867000       1.37281000      -2.62359000       0.00591883      -0.25371623       0.66267769
Zn       3.13933000       1.37281000      -7.85796000      -0.01423993      -0.11219297       0.67210933
Zn       6.27867000       1.37281000      -7.85814000       0.00980900      -0.11687935       0.67750893
Zn       0.00000000       3.36856000      -0.00594000       0.31197410      -0.12074129      -0.04321864
Zn       3.13934000       3.36856000      -0.00613000      -0.33088665      -0.22248451      -0.02956023
Zn       0.00000000       3.36856000      -5.24050000       0.05855114      -0.52747477      -0.38063647
Zn       3.13934000       3.36856000      -5.24068000      -0.02838550      -0.45937838      -0.39708904
Zn       1.56967000       4.36645000      -2.62331000       0.00833839       0.60836847       0.20724841
Zn       4.70900000       4.36645000      -2.62350000      -0.03667715       0.21080586       0.08736598
Zn       1.56967000       4.36645000      -7.85787000      -0.02507313       0.14483489      -0.27774274
Zn       4.70900000       4.36645000      -7.85805000       0.04699003      -1.34332756      -0.30059625
Zn       1.73068000       6.88513000      -0.22454000      -0.15132076      -0.30002695       0.31327884
Zn       4.56369000       6.37337000      -0.04281000       0.86847303      -0.51366841       0.24993725
Zn       1.62624000       6.32801000      -5.17648000      -1.52838996      -0.43170286      -0.03323606
Zn       4.88272000       6.27871000      -5.23876000      -0.45371605       0.93565180       0.01578375
Zn       3.16001000       7.62750000      -2.68310000      -0.12913572      -2.46390209      -1.48020087
Zn       6.05707000       7.56251000      -2.43444000       0.79363832      -0.66829894      -0.98092465
Zn       2.95824000       7.28731000      -7.96503000       0.20474108      -0.31389399       0.77978936
Zn       6.08651000       7.18832000      -8.18063000       0.15418009       0.15036908       1.04977172
Zn       6.10599000       9.79922000      -0.08147000       0.63089310      -0.36620888       0.14367074
Zn       3.15312000       9.95405000      -0.24362000       0.72212092       0.31817063       1.08656614
Zn       6.07133000       9.31469000      -5.70531000      -0.07991604      -0.49852182       1.33445662
Zn       2.80624000       9.42389000      -5.24945000      -1.40480864      -0.65738842       0.09137466
Zn       1.37446000      10.19294000      -2.86185000       0.24468216      -0.43865305      -0.50380000
Zn       4.53624000      10.12749000      -3.12634000       0.65650870      -0.20448343       0.32062860
Zn       1.47256000       9.91981000      -8.30548000      -0.40605922       0.26086162       0.14987873
Zn       4.30184000      10.25756000      -8.09962000       2.02089644       0.34617621      -1.36407321
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.20210814 magmom=0.0005577 free_energy=-277.20258429 stress="-0.00988712504872921 -0.0005708762680254934 -0.0007240079183160179 -0.0005708762680254934 0.029018382709133088 -0.0019575104824797606 -0.0007240079183160179 -0.0019575104824797606 0.007003581155988367" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00228105       0.04158336       0.71250195
O        4.70901000       0.37493000      -1.99708000      -0.00317022       0.03804539       0.70775485
O        1.56967000       0.37493000      -7.23145000      -0.00020941       0.03345014       0.72849525
O        4.70901000       0.37493000      -7.23163000      -0.00487204       0.03339617       0.73146468
O        3.13933000       1.37281000      -4.61426000      -0.00628521      -0.10969275       0.10766970
O        6.27867000       1.37281000      -4.61445000       0.00711036      -0.11771557       0.10440437
O        3.13933000       1.37281000      -9.84882000       0.05028059      -0.17300596       0.10374319
O        6.27867000       1.37281000      -9.84900000      -0.04793495      -0.15433345       0.10502550
O        0.00000000       3.36856000      -1.99680000      -0.02458083      -0.30440277      -0.01569399
O        3.13934000       3.36856000      -1.99698000       0.02383172      -0.25148877      -0.01766317
O        0.00000000       3.36856000      -7.23136000      -0.14705999      -0.36338920       0.07218450
O        3.13934000       3.36856000      -7.23154000       0.01015871      -0.28917257       0.07760863
O        1.56967000       4.36645000      -4.61417000       0.04879282       0.63361243       0.13069478
O        4.70900000       4.36645000      -4.61435000      -0.04736830       0.33766302      -0.00540140
O        1.56967000       4.36645000      -9.84873000       0.17265944       0.42828942       0.16067670
O        4.70900000       4.36645000      -9.84891000      -0.06953412       0.80378735       0.06029473
O        1.54995000       6.48514000      -2.00310000       0.40565678      -0.22841532      -1.03490026
O        4.71761000       6.35174000      -2.02586000      -0.64024743      -0.31341773       0.93371618
O        1.29809000       6.38385000      -7.13178000       1.29023404      -0.33840963      -0.47513236
O        4.60231000       6.41375000      -7.17806000      -0.93659811      -0.93411276      -1.00184080
O        3.19812000       7.54173000      -4.65978000      -0.72364400      -1.43866007      -0.64832676
O        6.11455000       7.42371000      -4.46226000       1.33249752       0.22910083      -0.11433112
O        3.49984000       7.87478000      -9.73544000      -1.09573025      -1.47361075      -1.03633608
O        0.11069000       7.63547000     -10.09308000      -0.68297081      -0.21527495       0.66492024
O        6.01960000       9.83444000      -2.00080000       0.24530466      -1.05466717      -0.53466884
O        2.89297000       9.37956000      -2.12931000       0.27617672       0.48731646       0.15622116
O        5.94952000       9.42087000      -7.57270000       0.75530387      -0.63019241       0.19504459
O        2.89517000       9.36883000      -7.27253000      -0.18748869      -0.35194018       0.21375284
O        1.20852000      10.17878000      -4.78385000      -0.90429147       1.29194695      -0.11843004
O        4.48789000      10.16171000      -4.93950000      -0.41106400       1.00951651       1.05658394
O        1.55756000      10.63235000     -10.05730000      -0.75069437       0.33849444       0.12187361
O        4.62661000      10.85302000      -9.93259000       0.96326589      -0.07732446       0.07748802
Zn       1.56967000       0.37493000      -0.00603000       0.00258428       1.01551633      -1.38672759
Zn       4.70901000       0.37493000      -0.00622000      -0.00459775       0.98247878      -1.38145220
Zn       1.56967000       0.37493000      -5.24059000      -0.00159075       0.98470683      -1.40126519
Zn       4.70901000       0.37493000      -5.24077000      -0.00037530       0.98948569      -1.40241504
Zn       3.13933000       1.37281000      -2.62340000      -0.00107572      -0.23437932       0.67056969
Zn       6.27867000       1.37281000      -2.62359000      -0.00033666      -0.21267977       0.67678084
Zn       3.13933000       1.37281000      -7.85796000      -0.01306190      -0.21689854       0.64721088
Zn       6.27867000       1.37281000      -7.85814000       0.00697454      -0.20715327       0.65631473
Zn       0.00000000       3.36856000      -0.00594000       0.48930570      -0.19085243      -0.19041065
Zn       3.13934000       3.36856000      -0.00613000      -0.51586858      -0.32975220      -0.13191676
Zn       0.00000000       3.36856000      -5.24050000      -0.02582983      -0.40730035      -0.24272512
Zn       3.13934000       3.36856000      -5.24068000       0.04122392      -0.39700256      -0.23475492
Zn       1.56967000       4.36645000      -2.62331000      -0.07327358       0.73662606       0.36841278
Zn       4.70900000       4.36645000      -2.62350000       0.07365487       0.46193857       0.03836341
Zn       1.56967000       4.36645000      -7.85787000      -0.07387367       0.57135111      -0.17685372
Zn       4.70900000       4.36645000      -7.85805000      -0.10818959       0.45280853       0.40342389
Zn       1.77673000       6.88343000      -0.17550000       0.51837607      -0.12112810       0.67854636
Zn       4.54868000       6.29297000     -10.40809000       0.69764866       0.67996681      -0.62451348
Zn       1.58305000       6.37850000      -5.10318000      -0.43593343       0.48609824       0.01269244
Zn       4.79090000       6.30705000      -5.26013000      -0.59704997       0.10156837       0.31797949
Zn       3.27893000       7.48396000      -2.76841000      -0.87655741      -0.63905707       0.79160308
Zn       6.14698000       7.59477000      -2.43965000       0.86271310      -0.35906343      -0.55162472
Zn       2.88071000       7.40671000      -7.95380000       0.41031746      -0.23056285       1.15144626
Zn       6.08285000       7.11341000      -8.15240000       0.12671033       1.54554246      -0.29296428
Zn       6.22244000       9.76941000      -0.13441000      -0.92037253       0.15932670       1.30718636
Zn       3.17085000      10.02959000      -0.25363000       0.33173362      -0.72203212      -0.69837370
Zn       6.01038000       9.29139000      -5.59105000       0.11639480      -0.67206660      -0.56891611
Zn       2.76673000       9.40841000      -5.20712000       1.54234584      -0.62196394      -1.54680249
Zn       1.32036000      10.23242000      -2.98159000       0.22514822      -0.32203109       0.75443792
Zn       4.50864000      10.07397000      -3.05955000      -0.39764218       0.23251457      -0.84439801
Zn       1.43748000       9.84317000      -8.38244000      -1.18368883       0.22986681       0.97993484
Zn       4.28835000      10.32745000      -8.15561000       0.88437633      -0.63284825       0.00181647
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.69047627 magmom=0.0001931 free_energy=-276.69079058 stress="-0.010094558358943193 -0.0014506264913786465 -0.0025217102893329148 -0.0014506264913786465 0.02713103504674483 -0.003087138999400883 -0.0025217102893329148 -0.003087138999400883 0.005791365177558832" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00238080       0.02726506       0.71051841
O        4.70901000       0.37493000      -1.99708000      -0.00205621       0.02945749       0.70670119
O        1.56967000       0.37493000      -7.23145000      -0.00818891       0.05079090       0.72893703
O        4.70901000       0.37493000      -7.23163000       0.00243532       0.04692879       0.73288285
O        3.13933000       1.37281000      -4.61426000      -0.00041677      -0.13595091       0.09824396
O        6.27867000       1.37281000      -4.61445000      -0.00069241      -0.13040025       0.08744109
O        3.13933000       1.37281000      -9.84882000       0.05411975      -0.18568220       0.11338838
O        6.27867000       1.37281000      -9.84900000      -0.05172727      -0.16547354       0.12273437
O        0.00000000       3.36856000      -1.99680000      -0.08705294      -0.34818115      -0.03229516
O        3.13934000       3.36856000      -1.99698000       0.11018278      -0.30813527      -0.02318662
O        0.00000000       3.36856000      -7.23136000      -0.21465108      -0.20276586       0.08270290
O        3.13934000       3.36856000      -7.23154000       0.09067089      -0.26704126       0.09078711
O        1.56967000       4.36645000      -4.61417000       0.00843044       0.68913296       0.01307758
O        4.70900000       4.36645000      -4.61435000      -0.04188967       0.62288108      -0.02612148
O        1.56967000       4.36645000      -9.84873000       0.12509848       0.30063045       0.17724366
O        4.70900000       4.36645000      -9.84891000       0.01525737       0.24001158       0.34412559
O        1.62021000       6.35610000      -2.04048000       0.03595289       0.81247616      -0.22042166
O        4.73344000       6.35751000      -1.86500000       0.39305471      -0.01500411      -0.50025388
O        1.44853000       6.41844000      -7.17854000      -1.19174182      -1.15314168       0.27108528
O        4.44003000       6.52990000      -7.22663000       1.05372804      -1.37931342      -0.45652082
O        3.21446000       7.37697000      -4.65757000      -1.35494533       0.99362974      -0.45391206
O        6.19197000       7.33738000      -4.49324000      -0.30527800       0.99463969       0.11893780
O        3.27588000       7.62722000      -9.87264000       1.59087577       0.81166887       1.01820734
O        0.03621000       7.54962000     -10.05145000      -0.06443797      -0.03564835       0.13159104
O        6.01623000       9.87500000      -2.02076000       0.42069926      -1.51931957      -0.00531726
O        2.81337000       9.57039000      -2.15211000       0.42752515      -0.71191150       0.39558223
O        5.94148000       9.43263000      -7.51864000      -0.30311559      -0.65767661       0.57466146
O        2.75061000       9.17575000      -7.30595000       1.18117020       3.38564505       0.92983946
O        1.17551000      10.38012000      -4.90143000       0.39469883      -0.48299252      -0.18787761
O        4.49456000      10.44604000      -4.76909000      -0.61427463      -0.99758248      -1.75590002
O        1.48124000      10.67098000     -10.05360000       1.47515586       0.23382937       0.55137995
O        4.69512000      10.78121000      -9.96327000       0.34953202       0.22408451      -0.31118729
Zn       1.56967000       0.37493000      -0.00603000       0.00266669       1.02034763      -1.39071343
Zn       4.70901000       0.37493000      -0.00622000      -0.00403784       0.98387155      -1.38667551
Zn       1.56967000       0.37493000      -5.24059000       0.00147484       0.99134915      -1.39099203
Zn       4.70901000       0.37493000      -5.24077000      -0.00195805       0.98875355      -1.39351170
Zn       3.13933000       1.37281000      -2.62340000       0.00150939      -0.21429715       0.68374796
Zn       6.27867000       1.37281000      -2.62359000      -0.00123602      -0.19092241       0.69185669
Zn       3.13933000       1.37281000      -7.85796000      -0.00901697      -0.21626442       0.63453349
Zn       6.27867000       1.37281000      -7.85814000       0.00432103      -0.25378810       0.62518727
Zn       0.00000000       3.36856000      -0.00594000       0.55116547      -0.17582177      -0.19863587
Zn       3.13934000       3.36856000      -0.00613000      -0.57341643      -0.30991748      -0.14522751
Zn       0.00000000       3.36856000      -5.24050000       0.07006206      -0.37307506      -0.17919908
Zn       3.13934000       3.36856000      -5.24068000      -0.07216202      -0.37742313      -0.22536226
Zn       1.56967000       4.36645000      -2.62331000      -0.08481832       0.48586939       0.33722229
Zn       4.70900000       4.36645000      -2.62350000       0.13069145       0.42526815       0.19846571
Zn       1.56967000       4.36645000      -7.85787000       0.04077139       0.71900224      -0.20974994
Zn       4.70900000       4.36645000      -7.85805000      -0.23831917       0.41759329       0.34002987
Zn       1.84041000       6.86805000      -0.09599000      -2.71497607      -1.55610009      -1.37912595
Zn       4.57917000       6.24470000     -10.33658000       0.78236938       0.79770304      -0.54555516
Zn       1.50825000       6.44766000      -5.03224000       0.20452074      -1.03469336      -1.02593014
Zn       4.66818000       6.34071000      -5.27173000       0.78186992      -0.98294328      -0.59046143
Zn       3.35069000       7.27930000      -2.81179000      -0.99943063      -0.07615420       1.69378781
Zn       0.00885000       7.59929000      -2.47690000       0.03802256      -0.90735098       0.23305425
Zn       2.83067000       7.49135000      -7.88769000       1.19689479      -2.23862654      -0.95824120
Zn       6.08601000       7.11902000      -8.12767000       0.06200026       0.80724073       0.48462497
Zn       0.00460000       9.73787000      -0.12519000      -1.59069022      -0.62555857      -0.10168128
Zn       3.20122000      10.06768000      -0.29918000      -0.99734283      -0.25045196      -0.41427858
Zn       5.94674000       9.23386000      -5.49720000      -0.06180610       0.78588144      -0.29057652
Zn       2.78319000       9.35971000      -5.24476000       0.78032007       0.71580534      -0.75096963
Zn       1.27916000      10.25461000      -3.06877000       0.04843836       0.22618720       0.05489981
Zn       4.46042000      10.02999000      -3.02638000      -0.36829239       0.37161109       0.48108070
Zn       1.33597000       9.78082000      -8.40612000      -0.53570890       0.72838444       0.69337638
Zn       4.34420000      10.36535000      -8.22008000       0.06561360      -1.44833074       1.39794523
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.73925555 magmom=0.0001404 free_energy=-276.74120488 stress="-0.005851601445362947 -0.00018774941919312273 0.001049052575215308 -0.00018774941919312273 0.028069260240200355 -0.003640576391064513 0.001049052575215308 -0.003640576391064513 0.011072319280968003" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00643433       0.05402697       0.69739390
O        4.70901000       0.37493000      -1.99708000      -0.00221457       0.05681546       0.69382598
O        1.56967000       0.37493000      -7.23145000      -0.00621313       0.02317287       0.74401556
O        4.70901000       0.37493000      -7.23163000       0.00460206       0.01332148       0.74799109
O        3.13933000       1.37281000      -4.61426000       0.00891235      -0.08423179       0.12674985
O        6.27867000       1.37281000      -4.61445000      -0.01450454      -0.06980868       0.11604783
O        3.13933000       1.37281000      -9.84882000       0.04030395      -0.17035485       0.08297469
O        6.27867000       1.37281000      -9.84900000      -0.03275286      -0.17245088       0.09255256
O        0.00000000       3.36856000      -1.99680000      -0.00657850      -0.24496145      -0.10276893
O        3.13934000       3.36856000      -1.99698000       0.10216344      -0.21334721      -0.08287831
O        0.00000000       3.36856000      -7.23136000      -0.23660710      -0.41745065       0.12395203
O        3.13934000       3.36856000      -7.23154000       0.04297472      -0.51477166       0.15061457
O        1.56967000       4.36645000      -4.61417000      -0.12028069       0.75076587       0.14068234
O        4.70900000       4.36645000      -4.61435000      -0.09796153       1.02063343       0.00512734
O        1.56967000       4.36645000      -9.84873000       0.09765052       0.51231938      -0.16778678
O        4.70900000       4.36645000      -9.84891000       0.09030087      -0.39695162       0.18172416
O        1.71348000       6.36801000      -2.15953000      -0.76654297      -0.08515865       0.92584383
O        4.83294000       6.34872000      -1.78250000       0.55150270      -0.20127551      -1.41959352
O        1.42527000       6.23115000      -7.19228000      -0.46359077       1.06912211       0.19822167
O        4.44796000       6.33181000      -7.40385000       0.49745787      -0.10546674       1.14712945
O        2.98908000       7.37081000      -4.77600000       1.86024636       0.94329317       1.16230064
O        6.21542000       7.49432000      -4.48985000      -1.59282836      -0.35087490      -0.22036372
O        3.35108000       7.49116000      -9.82301000      -1.44557538       0.82526409       0.48422449
O        6.21756000       7.44593000      -9.96708000       1.45514577       0.62322594      -0.56669407
O        6.10940000       9.52863000      -2.07270000      -0.32624579      -0.64297811      -0.21314311
O        2.79131000       9.64310000      -2.11530000      -0.68311249      -0.70763116      -0.75879338
O        5.89751000       9.26989000      -7.34412000       0.18903516      -0.60646555      -1.00216118
O        2.86060000       9.55591000      -7.24022000       0.03619398      -1.00631028      -1.98356664
O        1.17121000      10.54141000      -5.06587000       0.22535603      -1.43663896       1.31217279
O        4.34468000      10.56207000      -4.85403000       0.64761687      -1.67506891       0.94873113
O        1.65216000      10.74529000      -9.92403000      -0.90243886      -1.10285503       0.21885172
O        4.85825000      10.75584000     -10.03246000      -1.40906544      -0.06202926       0.65127563
Zn       1.56967000       0.37493000      -0.00603000       0.00007742       1.01246588      -1.37051646
Zn       4.70901000       0.37493000      -0.00622000       0.00000343       0.98839414      -1.36592184
Zn       1.56967000       0.37493000      -5.24059000       0.00107962       0.97611616      -1.42819269
Zn       4.70901000       0.37493000      -5.24077000       0.00099563       0.96799293      -1.43024375
Zn       3.13933000       1.37281000      -2.62340000      -0.00279320      -0.27667230       0.66970367
Zn       6.27867000       1.37281000      -2.62359000       0.00750035      -0.24492536       0.67951249
Zn       3.13933000       1.37281000      -7.85796000      -0.00377678      -0.15467733       0.67197737
Zn       6.27867000       1.37281000      -7.85814000      -0.00075254      -0.18898274       0.65952277
Zn       0.00000000       3.36856000      -0.00594000       0.37688513      -0.22433763      -0.10828152
Zn       3.13934000       3.36856000      -0.00613000      -0.39147231      -0.28950041      -0.05393235
Zn       0.00000000       3.36856000      -5.24050000       0.17731412      -0.45370962      -0.34425572
Zn       3.13934000       3.36856000      -5.24068000      -0.18267691      -0.48632734      -0.38964352
Zn       1.56967000       4.36645000      -2.62331000      -0.13041726       0.00561188       0.17834744
Zn       4.70900000       4.36645000      -2.62350000       0.25208379       0.28137892       0.37418565
Zn       1.56967000       4.36645000      -7.85787000       0.09807534       0.19992222      -0.23248845
Zn       4.70900000       4.36645000      -7.85805000      -0.16520508       0.03036160       0.19200868
Zn       1.75623000       6.75229000      -0.07001000      -0.77496726      -0.76649308      -0.12365842
Zn       4.66863000       6.23276000     -10.28061000       0.39675824       0.05076171      -0.53234240
Zn       1.41789000       6.46354000      -5.00979000      -0.83456127      -2.22546337      -1.55438917
Zn       4.54818000       6.32646000      -5.31942000       0.79281619      -0.42631824      -0.58209236
Zn       3.37883000       7.01583000      -2.76603000       0.08413258       0.81357585      -0.39266273
Zn       0.19144000       7.55171000      -2.51363000      -0.97723022      -0.21265615       0.44264570
Zn       2.83279000       7.49617000      -7.83623000       0.60037998      -0.09522189      -0.21713308
Zn       6.09502000       7.18372000      -8.06650000       0.19089025       0.28152014       1.04661350
Zn       6.27624000       9.66491000      -0.11036000       0.64374059      -0.12075883      -0.56430101
Zn       3.18820000      10.09738000      -0.37823000       0.44805223       0.40733113       1.42822800
Zn       5.86733000       9.20877000      -5.39807000       0.31970489       2.01733070       0.19112609
Zn       2.86508000       9.33866000      -5.34063000      -0.54835272       1.45234555       0.37949613
Zn       1.23409000      10.29490000      -3.17398000       0.34510321       0.16115635      -0.85895887
Zn       4.38238000      10.00372000      -2.98050000       1.07254764       0.64649604      -1.32419930
Zn       1.17024000       9.74787000      -8.38375000       0.81687133       0.96461413       1.24374383
Zn       4.41907000      10.32151000      -8.22262000      -0.36219041      -0.71620996       0.28144873
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-275.46236138 magmom=0.0009928 free_energy=-275.46280072 stress="-0.004451333228442027 0.0017257991185886615 0.00197861382374754 0.0017257991185886615 0.01901772505879272 -0.002856739120131842 0.00197861382374754 -0.002856739120131842 0.007946797465839043" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.01634565       0.04395041       0.71221352
O        4.70901000       0.37493000      -1.99708000      -0.01368100       0.05372791       0.70770152
O        1.56967000       0.37493000      -7.23145000      -0.00002056      -0.00213989       0.74243517
O        4.70901000       0.37493000      -7.23163000      -0.00731765       0.00777632       0.74157617
O        3.13933000       1.37281000      -4.61426000      -0.01256819      -0.06816235       0.14120325
O        6.27867000       1.37281000      -4.61445000      -0.00478677      -0.08389675       0.12792076
O        3.13933000       1.37281000      -9.84882000       0.02683102      -0.11343632       0.06881041
O        6.27867000       1.37281000      -9.84900000      -0.02025665      -0.14086703       0.07766085
O        0.00000000       3.36856000      -1.99680000       0.12092523      -0.40827626      -0.05028627
O        3.13934000       3.36856000      -1.99698000       0.06122985      -0.20382529      -0.04087897
O        0.00000000       3.36856000      -7.23136000      -0.09084945      -0.69591183       0.08842182
O        3.13934000       3.36856000      -7.23154000      -0.13819488      -0.63130069       0.09837488
O        1.56967000       4.36645000      -4.61417000      -0.15023799       0.74910824       0.23944696
O        4.70900000       4.36645000      -4.61435000      -0.23742100       0.63424044      -0.02893679
O        1.56967000       4.36645000      -9.84873000       0.06017028       0.81660237      -0.24741724
O        4.70900000       4.36645000      -9.84891000       0.07138255      -0.36525769      -0.06465860
O        1.69966000       6.34940000      -2.09948000       0.77468439      -1.42062736       0.91065178
O        5.03717000       6.28732000      -1.95875000      -0.57349420      -0.60472313       0.53081624
O        1.28836000       6.21448000      -7.14434000       1.13264833       0.88713220       0.22510762
O        4.58025000       6.13765000      -7.36127000      -0.64820091       2.03604802       0.87924495
O        3.00172000       7.51614000      -4.68260000      -0.30154342      -1.38793955       0.27462193
O        5.92719000       7.55389000      -4.51304000       0.83004415      -2.07912687      -0.38313662
O        3.37452000       7.56478000      -9.61420000      -0.77984240      -0.96005149      -1.60517100
O        0.08119000       7.46427000      -9.96411000      -0.72181574       0.70587356       0.54105927
O        6.12500000       9.14277000      -2.13269000      -1.01859958       3.72944669       0.60915412
O        2.66860000       9.58731000      -2.18195000       0.32802543       0.44260400       0.41223246
O        5.88025000       8.99682000      -7.31838000      -0.00878857       1.84032719       0.23068603
O        2.93856000       9.80509000      -7.42784000      -1.83800755      -2.08499580       1.40309413
O        1.21867000      10.42647000      -5.05276000      -0.29825157      -0.37900039      -1.63655516
O        4.33818000      10.38430000      -4.79318000       0.92142422       0.99456039       0.39520936
O        1.67620000      10.61563000      -9.76168000      -1.10796125      -0.41582756      -1.41056858
O        4.79310000      10.70740000     -10.00876000       0.39756794      -0.26939628      -0.20838512
Zn       1.56967000       0.37493000      -0.00603000      -0.00920524       1.00235333      -1.37693422
Zn       4.70901000       0.37493000      -0.00622000       0.00605737       0.98950629      -1.37292898
Zn       1.56967000       0.37493000      -5.24059000      -0.00429566       0.97672157      -1.43793932
Zn       4.70901000       0.37493000      -5.24077000       0.00419127       0.98031630      -1.43696246
Zn       3.13933000       1.37281000      -2.62340000      -0.00292939      -0.29841738       0.65159087
Zn       6.27867000       1.37281000      -2.62359000       0.00806084      -0.21043230       0.68030606
Zn       3.13933000       1.37281000      -7.85796000      -0.01183957      -0.13409576       0.71322701
Zn       6.27867000       1.37281000      -7.85814000       0.00375194      -0.12127076       0.71141290
Zn       0.00000000       3.36856000      -0.00594000       0.21709699      -0.38559386      -0.19702781
Zn       3.13934000       3.36856000      -0.00613000      -0.22945017      -0.35104021      -0.09393697
Zn       0.00000000       3.36856000      -5.24050000      -0.00974300      -0.48479326      -0.42002293
Zn       3.13934000       3.36856000      -5.24068000      -0.00799866      -0.51623359      -0.41355105
Zn       1.56967000       4.36645000      -2.62331000      -0.25221948      -0.23616016       0.16181611
Zn       4.70900000       4.36645000      -2.62350000       0.45358723       0.06708482       0.20737079
Zn       1.56967000       4.36645000      -7.85787000       0.02922763       0.20451767      -0.00772521
Zn       4.70900000       4.36645000      -7.85805000       0.05568693      -1.38768869      -0.08714039
Zn       1.58322000       6.56105000      -0.07323000       1.99049221      -0.75645382       0.43890278
Zn       4.78255000       6.23878000     -10.25077000      -0.58211999       1.26578599      -0.71566087
Zn       1.29769000       6.37756000      -5.06822000      -0.05878656       0.35386433      -0.65949285
Zn       4.46781000       6.28633000      -5.40149000       0.53772370       0.34658297       0.46205238
Zn       3.40906000       6.77532000      -2.73030000       0.36801132       1.46948147      -0.85292017
Zn       0.33492000       7.47139000      -2.54166000      -1.53619819      -0.86866344      -1.21459813
Zn       2.87148000       7.48388000      -7.79752000       0.14855186      -0.54701654       0.27862616
Zn       6.11192000       7.26421000      -7.95121000      -0.08627775      -1.41837930      -0.34254115
Zn       0.00938000       9.57816000      -0.12561000       0.27513394       0.15131520      -0.85827891
Zn       3.18587000      10.14482000      -0.40179000      -0.50367136      -0.23274661       0.49687682
Zn       5.80088000       9.28958000      -5.29276000       1.19064768       0.62384613      -0.76294313
Zn       2.91824000       9.38714000      -5.44287000      -1.52309444       0.23156847      -0.84807104
Zn       1.20345000      10.33810000      -3.30991000       0.26512192      -1.06254459       2.65818697
Zn       4.34695000      10.00182000      -2.98672000       0.59114642      -0.73138616       0.61741237
Zn       1.03419000       9.76362000      -8.29296000       1.42803063       0.58129528       1.27211866
Zn       4.49379000      10.23445000      -8.21412000       0.47586987      -0.12795864      -0.73287316
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.51720761 magmom=0.00037 free_energy=-276.51735911 stress="-0.006776083322560988 -0.0002889972391238628 0.00023861907921806071 -0.0002889972391238628 0.02186667807105228 -0.003102422295688014 0.00023861907921806071 -0.003102422295688014 0.004253389433804926" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.02273622       0.01210340       0.73441028
O        4.70901000       0.37493000      -1.99708000      -0.01155900       0.01155219       0.73213967
O        1.56967000       0.37493000      -7.23145000      -0.00268781       0.04098977       0.71504271
O        4.70901000       0.37493000      -7.23163000      -0.00145255       0.03762041       0.71559072
O        3.13933000       1.37281000      -4.61426000      -0.01963229      -0.13391817       0.09249739
O        6.27867000       1.37281000      -4.61445000      -0.00029067      -0.13880727       0.07334819
O        3.13933000       1.37281000      -9.84882000       0.01366140      -0.07963526       0.11672726
O        6.27867000       1.37281000      -9.84900000      -0.01042306      -0.12887438       0.13394186
O        0.00000000       3.36856000      -1.99680000       0.14426592      -0.76567877       0.02134813
O        3.13934000       3.36856000      -1.99698000       0.18445454      -0.49533419       0.02160215
O        0.00000000       3.36856000      -7.23136000      -0.05136685      -0.28009246       0.02343177
O        3.13934000       3.36856000      -7.23154000      -0.09527635      -0.30756598       0.01233376
O        1.56967000       4.36645000      -4.61417000      -0.16753888       0.38240299       0.08536752
O        4.70900000       4.36645000      -4.61435000      -0.31118888       0.14204740      -0.17654013
O        1.56967000       4.36645000      -9.84873000      -0.11959957       0.51306566       0.21602797
O        4.70900000       4.36645000      -9.84891000       0.16822256       0.19811507       0.19282031
O        1.77749000       6.12666000      -1.89397000      -0.10239682       1.20744002      -1.08346214
O        5.11928000       6.14753000      -2.00870000      -0.26745739       0.86119810       1.19469731
O        1.38979000       6.38149000      -7.07941000       0.44909551      -0.62591030      -0.74845710
O        4.56976000       6.30114000      -7.23426000      -0.42522864      -0.35511399      -1.96523210
O        2.98345000       7.40604000      -4.53206000      -0.53625098      -0.61942722      -0.15828839
O        5.86097000       7.25570000      -4.58434000       1.43246940       1.08106151       0.61717521
O        3.19358000       7.44261000      -9.72237000       0.13875174      -1.14105392      -0.42834278
O        0.11817000       7.59402000      -9.88337000      -0.58801122      -0.95455319       0.22317634
O        5.99281000       9.38621000      -2.12493000       0.84529750      -0.43395064      -0.68615743
O        2.61518000       9.62185000      -2.18209000       0.32063813       0.55438735       0.21662829
O        5.83885000       9.09669000      -7.26233000      -0.75399259       0.23916382       0.60794939
O        2.75996000       9.60157000      -7.41337000       1.53026769      -1.01905073      -0.84124217
O        1.20677000      10.24554000      -5.21558000       0.07755633       0.71311798       1.39425344
O        4.43145000      10.41656000      -4.70055000      -1.53070022       0.80813466      -1.00619836
O        1.47522000      10.41323000      -9.87577000       0.62263612       0.40679688       0.11049365
O        4.77117000      10.62456000     -10.01113000      -0.05712797       0.00975562      -0.12963212
Zn       1.56967000       0.37493000      -0.00603000      -0.01496173       0.99139213      -1.42026119
Zn       4.70901000       0.37493000      -0.00622000       0.01102976       0.98463113      -1.41918184
Zn       1.56967000       0.37493000      -5.24059000      -0.00263512       0.99474906      -1.38057359
Zn       4.70901000       0.37493000      -5.24077000       0.00226344       1.00184239      -1.38076740
Zn       3.13933000       1.37281000      -2.62340000       0.00498426      -0.20649720       0.68188748
Zn       6.27867000       1.37281000      -2.62359000       0.00424349      -0.10529096       0.71837122
Zn       3.13933000       1.37281000      -7.85796000      -0.00706214      -0.23240802       0.66975864
Zn       6.27867000       1.37281000      -7.85814000       0.00049916      -0.24376660       0.65334604
Zn       0.00000000       3.36856000      -0.00594000       0.09085927      -0.47466628      -0.36499068
Zn       3.13934000       3.36856000      -0.00613000      -0.10342610      -0.35515069      -0.26575162
Zn       0.00000000       3.36856000      -5.24050000      -0.07630128      -0.47831692      -0.16262498
Zn       3.13934000       3.36856000      -5.24068000       0.03815042      -0.45429358      -0.19164350
Zn       1.56967000       4.36645000      -2.62331000      -0.40483129      -0.97135272      -0.14359177
Zn       4.70900000       4.36645000      -2.62350000       0.40210876      -0.89591310      -0.05523563
Zn       1.56967000       4.36645000      -7.85787000       0.01216473       0.51608296       0.11590766
Zn       4.70900000       4.36645000      -7.85805000      -0.12216346       0.06711606       0.08746595
Zn       1.52551000       6.36611000      -0.04274000       1.22415196       0.53797164       1.73783076
Zn       4.85115000       6.30389000     -10.26382000      -1.00112824       1.06942317      -0.53970174
Zn       1.18877000       6.31012000      -5.15128000       0.83798486       0.24700013       0.32157328
Zn       4.42304000       6.26382000      -5.43437000      -0.38608831      -0.06680274       2.35540858
Zn       3.45282000       6.64689000      -2.74519000      -0.26691651       1.43075481      -0.58383278
Zn       0.37459000       7.37763000      -2.61403000      -1.25622853       0.29220795      -0.37673478
Zn       2.91645000       7.44784000      -7.75973000       0.26661853       0.09889713      -1.03222349
Zn       6.12416000       7.26910000      -7.86597000       0.13813116      -0.23148047      -0.59780484
Zn       0.03542000       9.51116000      -0.18181000      -0.60010547      -0.05567409      -0.67633317
Zn       3.15942000      10.17352000      -0.38991000      -1.01592984      -0.39536154       0.48960871
Zn       5.81117000       9.37960000      -5.24490000       0.87995776      -1.79536749      -0.91188480
Zn       2.90054000       9.44493000      -5.55604000       0.53544505      -0.11022139       1.35794728
Zn       1.19147000      10.32390000      -3.32212000       0.27826407      -0.85554746       0.68582699
Zn       4.34593000       9.96539000      -2.95454000      -0.44322587      -0.60960017       1.30019441
Zn       0.99619000       9.81390000      -8.15750000       1.73072390       0.95675301      -0.64259546
Zn       4.55775000      10.14522000      -8.23321000      -1.65444800      -0.39109652      -0.05684436
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.2474406 magmom=0.0003783 free_energy=-276.24761813 stress="-0.013335562042673893 -0.0026071273702110934 -0.0013966567049784279 -0.0026071273702110934 0.01671140345103206 -0.003312256489768397 -0.0013966567049784279 -0.003312256489768397 0.005140261250278257" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.02047714       0.02055053       0.70792419
O        4.70901000       0.37493000      -1.99708000      -0.00738452       0.01031726       0.71036393
O        1.56967000       0.37493000      -7.23145000      -0.00633258       0.05243364       0.73033191
O        4.70901000       0.37493000      -7.23163000       0.00339513       0.05267102       0.72972858
O        3.13933000       1.37281000      -4.61426000      -0.00285885      -0.09019132       0.08068318
O        6.27867000       1.37281000      -4.61445000      -0.01766552      -0.10173785       0.06055333
O        3.13933000       1.37281000      -9.84882000      -0.01685137      -0.11817598       0.12746061
O        6.27867000       1.37281000      -9.84900000       0.01696504      -0.18413716       0.14816112
O        0.00000000       3.36856000      -1.99680000       0.08725003      -0.66566737      -0.11071760
O        3.13934000       3.36856000      -1.99698000       0.21826837      -0.53084674      -0.06943324
O        0.00000000       3.36856000      -7.23136000      -0.05646151      -0.14016230       0.11645174
O        3.13934000       3.36856000      -7.23154000      -0.06123497      -0.27492914       0.11284126
O        1.56967000       4.36645000      -4.61417000      -0.24353852       0.00866944      -0.06852843
O        4.70900000       4.36645000      -4.61435000      -0.20081654       0.31005473      -0.13179265
O        1.56967000       4.36645000      -9.84873000      -0.34462583      -0.74457700       0.53507100
O        4.70900000       4.36645000      -9.84891000       0.27473966       0.10818118       0.23824633
O        1.82817000       6.14067000      -1.89509000      -1.08708968       0.99406327      -0.58488966
O        5.11255000       6.17931000      -1.82360000      -0.34094358       0.53437088      -0.70393508
O        1.53902000       6.39337000      -7.14086000      -1.62868819      -1.25415071      -0.02850394
O        4.49212000       6.39236000      -7.38670000       1.08669523      -1.53294849       1.42079282
O        2.85926000       7.16470000      -4.45027000       0.22143496       0.39692699      -1.11109838
O        6.02009000       7.18973000      -4.53749000      -1.45840151       1.57771035      -0.06409803
O        3.06887000       7.10917000      -9.92513000       1.36581638       0.93587805       1.25563958
O        0.01748000       7.56359000      -9.75633000       0.56904091      -0.11736393      -0.39092801
O        6.03901000       9.58470000      -2.22546000       0.23792107      -1.24722623       0.23578828
O        2.63483000       9.77634000      -2.13586000      -0.08221716      -0.06983279      -0.11665514
O        5.71952000       9.30187000      -7.10304000       1.53633502      -1.02197397      -1.27492668
O        2.83729000       9.20271000      -7.51841000      -0.15095469       2.31021962       0.39718400
O        1.22775000      10.22565000      -5.14576000       0.29867898       0.64572771       0.49673021
O        4.26401000      10.58006000      -4.78327000       0.77932919      -1.45963047       0.75494670
O        1.42774000      10.33882000      -9.94332000       0.09472053       0.48598726       1.78673590
O        4.74445000      10.54481000     -10.03939000      -0.06953541      -0.12900775       0.06435731
Zn       1.56967000       0.37493000      -0.00603000      -0.01530259       0.98953973      -1.40155623
Zn       4.70901000       0.37493000      -0.00622000       0.01440395       0.99961978      -1.40510738
Zn       1.56967000       0.37493000      -5.24059000      -0.00132836       0.99000000      -1.38196946
Zn       4.70901000       0.37493000      -5.24077000       0.00315066       0.98379217      -1.38151479
Zn       3.13933000       1.37281000      -2.62340000       0.00639957      -0.20705290       0.71006848
Zn       6.27867000       1.37281000      -2.62359000       0.00577523      -0.12689383       0.73730475
Zn       3.13933000       1.37281000      -7.85796000       0.00455885      -0.24535469       0.62910254
Zn       6.27867000       1.37281000      -7.85814000      -0.00710571      -0.28753183       0.59877653
Zn       0.00000000       3.36856000      -0.00594000      -0.20654970      -0.38851503      -0.26196847
Zn       3.13934000       3.36856000      -0.00613000       0.20307916      -0.23416928      -0.19506207
Zn       0.00000000       3.36856000      -5.24050000       0.07325010      -0.62374329      -0.15927968
Zn       3.13934000       3.36856000      -5.24068000      -0.13391840      -0.56914088      -0.22748267
Zn       1.56967000       4.36645000      -2.62331000      -0.33476731      -0.54180860       0.00781032
Zn       4.70900000       4.36645000      -2.62350000       0.55136755      -0.54813217       0.40046648
Zn       1.56967000       4.36645000      -7.85787000       0.11598526       0.43485073       0.09349666
Zn       4.70900000       4.36645000      -7.85805000      -0.19665282       0.22332962      -0.31150779
Zn       1.54256000       6.20459000     -10.40371000      -0.35338910       0.84971847      -0.13185391
Zn       4.85664000       6.41974000     -10.30754000      -1.47147354      -0.37360619      -0.23099448
Zn       1.14567000       6.25203000      -5.22471000       2.09312066      -0.71594310      -0.33762045
Zn       4.37030000       6.24504000      -5.36114000       0.21011374       0.18719061      -0.01444278
Zn       3.48511000       6.60562000      -2.78431000       0.03924045       0.87300437       0.94502907
Zn       0.34106000       7.29875000      -2.70322000      -0.23541917      -0.33175713       0.87102120
Zn       2.97399000       7.41611000      -7.78460000       0.11416759      -1.10494297      -2.50455906
Zn       6.14668000       7.24671000      -7.82025000       0.44408237       0.46519612      -0.09980709
Zn       0.02044000       9.43848000      -0.27773000      -0.75957275      -0.19448992      -0.02112642
Zn       3.08226000      10.17857000      -0.35050000      -0.21958130      -0.12838124       0.60754627
Zn       5.85645000       9.38009000      -5.23881000      -1.43566535      -0.14796631       0.89912887
Zn       2.90466000       9.49819000      -5.60030000       0.58207721       0.11238164       0.55007711
Zn       1.19850000      10.26362000      -3.28011000       0.72781301       0.10578999       0.23867562
Zn       4.32125000       9.90235000      -2.86860000      -0.18107037       0.57157089      -1.36722320
Zn       1.04962000       9.90381000      -8.05431000       0.73367979       0.04819399      -0.94907793
Zn       4.52992000      10.04396000      -8.26644000      -1.40593588       0.17404853      -0.96083515
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.37251694 magmom=0.0002465 free_energy=-276.37264931 stress="-0.01596158289791467 -0.001299844014051413 0.00022684749938400801 -0.001299844014051413 0.014382414641960054 0.00015026376422830898 0.00022684749938400801 0.00015026376422830898 -0.0019409806257484994" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.01787478       0.07056853       0.68767452
O        4.70901000       0.37493000      -1.99708000      -0.01279727       0.06219952       0.69066730
O        1.56967000       0.37493000      -7.23145000       0.00172326       0.01216449       0.75386972
O        4.70901000       0.37493000      -7.23163000      -0.00637642       0.01218707       0.75115999
O        3.13933000       1.37281000      -4.61426000      -0.00061181      -0.04975884       0.14047653
O        6.27867000       1.37281000      -4.61445000      -0.02085310      -0.08806463       0.12901933
O        3.13933000       1.37281000      -9.84882000      -0.04177934      -0.16036799       0.06945918
O        6.27867000       1.37281000      -9.84900000       0.04240030      -0.20334569       0.08141945
O        0.00000000       3.36856000      -1.99680000       0.05057977      -0.30407850      -0.15094581
O        3.13934000       3.36856000      -1.99698000       0.07279554      -0.16922160      -0.10707623
O        0.00000000       3.36856000      -7.23136000      -0.03321271      -0.60994081       0.18012817
O        3.13934000       3.36856000      -7.23154000      -0.14973268      -0.55758956       0.16284893
O        1.56967000       4.36645000      -4.61417000      -0.35302351      -0.46698682       0.24346499
O        4.70900000       4.36645000      -4.61435000      -0.01461459       0.15584152       0.32097982
O        1.56967000       4.36645000      -9.84873000      -0.28362993      -2.52248668       0.47935707
O        4.70900000       4.36645000      -9.84891000       0.27518523      -0.10008467      -0.08808155
O        1.68668000       6.36630000      -2.02513000       1.51326778      -1.58350766       1.31964453
O        5.02767000       6.34565000      -1.78547000       0.04940658      -0.70180018      -1.20026805
O        1.40801000       6.16924000      -7.24580000       0.63092348       1.00094344       0.17392008
O        4.59306000       6.19982000      -7.28770000      -0.21440757       0.88290970       0.97870643
O        2.77850000       7.00008000      -4.56858000       0.47578489       1.16360051       0.57879538
O        5.94749000       7.45405000      -4.54522000      -0.03869895      -0.92508484      -0.97724757
O        3.15404000       6.94625000      -9.85656000      -1.70123722       1.45341816       1.11891455
O        0.03715000       7.48094000      -9.71768000       0.78030130       0.10344496      -0.87708215
O        6.09972000       9.48150000      -2.26578000      -1.09626110      -1.02363176       0.28986526
O        2.65836000       9.93771000      -2.07497000       0.08661966      -0.29759666       0.51537032
O        5.89240000       9.29499000      -7.18471000      -0.16797902      -0.72720787      -0.20122200
O        2.92146000       9.21401000      -7.56343000      -0.71413181      -0.43716546       1.71330372
O        1.29851000      10.35488000      -4.99500000      -0.60081844      -0.21442473      -1.46298311
O        4.26064000      10.46508000      -4.71225000       1.33883815      -0.54734023       0.70028143
O        1.43267000      10.39247000      -9.67618000      -0.32987137       0.28537677      -2.82753759
O        4.71063000      10.43807000     -10.07643000       0.51083010      -0.11117991      -0.51906538
Zn       1.56967000       0.37493000      -0.00603000      -0.01527565       0.98566504      -1.34915835
Zn       4.70901000       0.37493000      -0.00622000       0.01482052       1.01418759      -1.35505301
Zn       1.56967000       0.37493000      -5.24059000      -0.00921674       0.97370251      -1.44015254
Zn       4.70901000       0.37493000      -5.24077000       0.01180888       0.96682412      -1.43870361
Zn       3.13933000       1.37281000      -2.62340000       0.00237363      -0.33592163       0.65576183
Zn       6.27867000       1.37281000      -2.62359000       0.00433952      -0.25199838       0.67525980
Zn       3.13933000       1.37281000      -7.85796000       0.00740772      -0.15954830       0.68391439
Zn       6.27867000       1.37281000      -7.85814000      -0.01150890      -0.14824994       0.67413172
Zn       0.00000000       3.36856000      -0.00594000      -0.47507058      -0.39565892      -0.06821547
Zn       3.13934000       3.36856000      -0.00613000       0.46993521      -0.29025394      -0.00259141
Zn       0.00000000       3.36856000      -5.24050000       0.03476417      -0.71673306      -0.39448308
Zn       3.13934000       3.36856000      -5.24068000      -0.10971245      -0.65199318      -0.42306018
Zn       1.56967000       4.36645000      -2.62331000      -0.15673637       0.29459120       0.19882883
Zn       4.70900000       4.36645000      -2.62350000       0.56317216      -0.39975223       0.48149662
Zn       1.56967000       4.36645000      -7.85787000       0.11213000      -0.75881661       0.02924127
Zn       4.70900000       4.36645000      -7.85805000      -0.00100172      -0.40174578      -0.49773655
Zn       1.54777000       6.09852000     -10.28706000      -0.62376567       3.01531233      -1.44408996
Zn       4.79022000       6.52477000     -10.36501000       1.28828051      -1.19792162       0.03110418
Zn       1.20285000       6.16268000      -5.31118000      -0.30175802       0.74237904       0.30665633
Zn       4.32823000       6.23217000      -5.27497000       1.37476376       0.13828294      -0.99155494
Zn       3.50889000       6.62085000      -2.78530000      -1.90210519       1.13530656      -0.22365140
Zn       0.28105000       7.20276000      -2.75409000      -1.28663571       1.32205541      -0.38023330
Zn       3.04346000       7.31431000      -7.94787000      -0.17727577      -0.84156666      -0.22047600
Zn       6.19139000       7.25165000      -7.77924000      -0.56227985       0.82062797      -0.06392776
Zn       6.23666000       9.34863000      -0.38175000       0.45945299       0.58076361       1.94957702
Zn       2.97740000      10.17530000      -0.27327000      -0.47996695       0.24988809       0.86000233
Zn       5.83650000       9.36418000      -5.19287000       0.20402004       0.45185661      -0.41266579
Zn       2.93622000       9.55614000      -5.60695000      -0.69636057      -0.11402181      -0.18968935
Zn       1.25094000      10.20332000      -3.21676000       0.30286472       0.46847910       0.29491908
Zn       4.29041000       9.86362000      -2.84658000       1.10542302       0.44627200      -0.91841968
Zn       1.15266000      10.00671000      -7.99275000      -0.35379216      -0.42747334       1.24737243
Zn       4.42406000       9.94056000      -8.34743000       1.14041147       0.08367164       0.05777929
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-275.48807383 magmom=0.000344 free_energy=-275.4881445 stress="-0.014192543946026353 0.002089645596206668 0.002548540970446297 0.002089645596206668 0.010983551115115611 -0.00312588619443173 0.002548540970446297 -0.00312588619443173 -0.005617669021724874" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00875870       0.04984513       0.69845247
O        4.70901000       0.37493000      -1.99708000      -0.00575516       0.04318027       0.70232273
O        1.56967000       0.37493000      -7.23145000       0.00584647       0.00067524       0.74711213
O        4.70901000       0.37493000      -7.23163000      -0.01183008       0.00517856       0.74615176
O        3.13933000       1.37281000      -4.61426000      -0.01265370      -0.05802623       0.13095999
O        6.27867000       1.37281000      -4.61445000      -0.01044666      -0.09402886       0.13259652
O        3.13933000       1.37281000      -9.84882000      -0.03016934      -0.13496613       0.07587827
O        6.27867000       1.37281000      -9.84900000       0.02987644      -0.17952465       0.07375873
O        0.00000000       3.36856000      -1.99680000       0.04999012      -0.30216464      -0.09717365
O        3.13934000       3.36856000      -1.99698000       0.10342939      -0.27857943      -0.07794379
O        0.00000000       3.36856000      -7.23136000       0.01504706      -0.75205465       0.15599596
O        3.13934000       3.36856000      -7.23154000      -0.17547505      -0.57490229       0.11782484
O        1.56967000       4.36645000      -4.61417000      -0.27060538      -0.56072446       0.32119422
O        4.70900000       4.36645000      -4.61435000      -0.02462341      -0.20493196       0.55179671
O        1.56967000       4.36645000      -9.84873000      -0.03029494      -1.98078931       0.29305349
O        4.70900000       4.36645000      -9.84891000       0.14097754       0.42583673      -0.04578700
O        1.73934000       6.33592000      -1.93557000      -0.68036296      -0.66323841      -0.05503684
O        4.96621000       6.36628000      -1.94905000       0.02810180      -1.40736811       1.01217229
O        1.36348000       6.13746000      -7.31491000       1.32331914       1.26523440       0.19848674
O        4.70164000       6.13006000      -7.01252000      -0.53387797       0.90635698      -2.91944211
O        2.77987000       7.08916000      -4.60943000      -0.16925940       0.82276659       0.47752111
O        5.84920000       7.51327000      -4.74608000       1.27950621      -2.07431505       0.64793932
O        3.07680000       7.07508000      -9.79323000       0.77194751       0.91123559      -3.06221465
O        0.19266000       7.42281000      -9.85544000      -1.67243065       0.45357026       0.19064711
O        5.97316000       9.11596000      -2.26209000       1.23978000       0.25347035      -0.49372484
O        2.70895000      10.04886000      -1.95443000       0.04117947      -0.19054414      -0.78370758
O        6.03264000       9.12198000      -7.35190000      -1.50155363       1.15609607       0.57642401
O        2.90053000       9.29464000      -7.33010000       0.69947824      -1.18562103      -2.57196232
O        1.25816000      10.45369000      -5.06781000      -0.08750491      -0.52829967       0.92882391
O        4.45239000      10.25455000      -4.55368000      -2.43537646       1.83810756      -1.91537908
O        1.28710000      10.49500000      -9.79282000      -1.21053512      -0.12183719       0.87837519
O        4.74024000      10.29859000     -10.18991000      -1.20707425       0.23484388       0.54756533
Zn       1.56967000       0.37493000      -0.00603000      -0.01001701       0.99250268      -1.36290616
Zn       4.70901000       0.37493000      -0.00622000       0.00784606       1.01149325      -1.36855301
Zn       1.56967000       0.37493000      -5.24059000      -0.00858572       0.97618320      -1.43896037
Zn       4.70901000       0.37493000      -5.24077000       0.00931480       0.97670469      -1.43666622
Zn       3.13933000       1.37281000      -2.62340000       0.00826029      -0.28406357       0.66479135
Zn       6.27867000       1.37281000      -2.62359000      -0.00272575      -0.24668864       0.67015686
Zn       3.13933000       1.37281000      -7.85796000       0.00016642      -0.16394708       0.68898805
Zn       6.27867000       1.37281000      -7.85814000      -0.00507933      -0.11624695       0.70044244
Zn       0.00000000       3.36856000      -0.00594000      -0.34065740      -0.39255035      -0.11184313
Zn       3.13934000       3.36856000      -0.00613000       0.31883618      -0.31538434      -0.09323034
Zn       0.00000000       3.36856000      -5.24050000      -0.11587920      -0.71023644      -0.41509285
Zn       3.13934000       3.36856000      -5.24068000       0.03890788      -0.65539182      -0.39680437
Zn       1.56967000       4.36645000      -2.62331000      -0.07704338       0.41766664       0.35460776
Zn       4.70900000       4.36645000      -2.62350000       0.36302447      -0.32025915       0.33616890
Zn       1.56967000       4.36645000      -7.85787000       0.09867084      -1.43610717      -0.16645150
Zn       4.70900000       4.36645000      -7.85805000       0.07951114      -0.14441782      -0.27060369
Zn       1.51145000       6.13775000     -10.24285000      -0.26826168       1.18712350      -1.91553074
Zn       4.75773000       6.57690000     -10.42599000       0.88350216      -0.80174786      -0.22862563
Zn       1.26290000       6.10274000      -5.39202000      -0.24366837       1.41626707       0.65385485
Zn       4.35497000       6.22847000      -5.22328000       0.56543079       0.45732106       0.82038680
Zn       3.42155000       6.70523000      -2.80059000      -2.23774926       1.04279152      -0.82435659
Zn       0.16658000       7.15974000      -2.81908000       0.94460407       0.95746176      -0.64252185
Zn       3.10931000       7.13686000      -8.08699000       0.05227826      -0.13245351       4.86992976
Zn       6.21345000       7.29952000      -7.73937000      -0.71505643      -0.21547049      -0.65206606
Zn       6.19648000       9.27776000      -0.39028000       1.14070445       0.03213304       1.40572172
Zn       2.84749000      10.18390000      -0.13892000       1.18235881       0.17873539       0.48876430
Zn       5.83809000       9.36776000      -5.16656000       2.84880699      -0.72998951      -2.14946691
Zn       2.94479000       9.61926000      -5.59694000       0.04158042       0.60272485       3.26247149
Zn       1.32789000      10.16166000      -3.14092000      -0.84922874      -0.09796954      -0.95916776
Zn       4.30534000       9.84339000      -2.85513000      -0.06289412      -0.29694353       2.17255972
Zn       1.26167000      10.10754000      -7.89492000      -0.52189354       0.09288494      -1.26547102
Zn       4.35460000       9.82541000      -8.43913000       1.20752691      -0.35660720       0.42679324
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.53440675 magmom=-0.0002789 free_energy=-276.53482528 stress="-0.01335112404730953 -0.003974173993888802 -0.0014114228610269334 -0.003974173993888802 0.01423304175329532 -0.0035318065914446777 -0.0014114228610269334 -0.0035318065914446777 0.009528972868407494" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00580678      -0.00527857       0.70501038
O        4.70901000       0.37493000      -1.99708000       0.00191794      -0.01040835       0.70703613
O        1.56967000       0.37493000      -7.23145000       0.00009392       0.04365184       0.74727691
O        4.70901000       0.37493000      -7.23163000      -0.00077121       0.05215193       0.74283475
O        3.13933000       1.37281000      -4.61426000      -0.00792622      -0.06252986       0.04889013
O        6.27867000       1.37281000      -4.61445000      -0.01019160      -0.03685481       0.04726161
O        3.13933000       1.37281000      -9.84882000      -0.02758893      -0.17139281       0.15849864
O        6.27867000       1.37281000      -9.84900000       0.02598490      -0.18422840       0.15980523
O        0.00000000       3.36856000      -1.99680000       0.11370163      -0.76903748      -0.13644986
O        3.13934000       3.36856000      -1.99698000       0.08656273      -0.76247908      -0.14497636
O        0.00000000       3.36856000      -7.23136000       0.09799850      -0.26295737       0.19674811
O        3.13934000       3.36856000      -7.23154000      -0.12942433      -0.26285650       0.17965826
O        1.56967000       4.36645000      -4.61417000      -0.07943664      -0.06024224      -0.13302704
O        4.70900000       4.36645000      -4.61435000      -0.25531664      -0.03141813      -0.07021588
O        1.56967000       4.36645000      -9.84873000      -0.09281166      -0.29054260       0.51173726
O        4.70900000       4.36645000      -9.84891000       0.08089079       0.45897004       0.19357222
O        1.72470000       6.13132000      -1.83587000      -0.95925057       0.79554803      -1.19428332
O        4.90577000       6.13200000      -1.97154000      -0.60198313       1.26231049      -0.65694854
O        1.57469000       6.35910000      -7.34461000      -1.35200629      -1.06226675       0.21308643
O        4.67810000       6.26707000      -7.20514000       0.42622074      -0.80271654       0.51037964
O        2.76853000       7.36701000      -4.57179000       0.50326495      -0.22680116      -0.91626970
O        6.03483000       7.19190000      -4.83934000       0.70086904       0.89963455      -0.01477603
O        3.09210000       7.38511000     -10.18545000      -0.14669454      -0.08250815       1.99850430
O        0.04240000       7.46013000      -9.95214000       0.13503639       0.01535137       1.33406152
O        6.04378000       8.88185000      -2.34078000       0.06783960       2.73550486       0.58433899
O        2.75241000      10.12276000      -1.94063000      -0.43526644       0.02573175       0.41889466
O        5.88131000       9.19048000      -7.37591000       0.88748726       0.88381946       0.71560198
O        2.95355000       9.13822000      -7.41855000      -1.13027245       0.26019250       0.78092814
O        1.19244000      10.44544000      -4.99633000       0.45834039      -0.13453132       0.32613688
O        4.34610000      10.33460000      -4.66534000       2.69076813       0.28507696       1.49105402
O        0.98275000      10.58728000      -9.86161000       1.39496852      -0.19855776       1.12052079
O        4.57260000      10.20424000     -10.23727000       0.56695374       0.36496554      -0.36830488
Zn       1.56967000       0.37493000      -0.00603000      -0.00543275       0.99452019      -1.41721867
Zn       4.70901000       0.37493000      -0.00622000       0.00424883       1.01389194      -1.42133885
Zn       1.56967000       0.37493000      -5.24059000       0.00420838       0.97866700      -1.39139821
Zn       4.70901000       0.37493000      -5.24077000      -0.00304026       0.97943445      -1.38748947
Zn       3.13933000       1.37281000      -2.62340000       0.00648221      -0.11335912       0.77701160
Zn       6.27867000       1.37281000      -2.62359000       0.00048427      -0.10278439       0.78651091
Zn       3.13933000       1.37281000      -7.85796000      -0.00067971      -0.27125953       0.59606809
Zn       6.27867000       1.37281000      -7.85814000       0.00024756      -0.26774705       0.59231756
Zn       0.00000000       3.36856000      -0.00594000      -0.28876960      -0.28183259      -0.28758940
Zn       3.13934000       3.36856000      -0.00613000       0.27256313      -0.16583131      -0.29976794
Zn       0.00000000       3.36856000      -5.24050000      -0.10493121      -0.75771287      -0.24913249
Zn       3.13934000       3.36856000      -5.24068000       0.04468476      -0.75578673      -0.25307029
Zn       1.56967000       4.36645000      -2.62331000      -0.16652560      -0.28196228       0.41232888
Zn       4.70900000       4.36645000      -2.62350000       0.04579279      -1.02215255       0.31787796
Zn       1.56967000       4.36645000      -7.85787000      -0.08533421      -0.26254401      -0.19309188
Zn       4.70900000       4.36645000      -7.85805000       0.11367531      -0.12862597      -0.41958271
Zn       1.46866000       6.25344000     -10.29918000       1.05913249       0.29612931      -0.98943409
Zn       4.77187000       6.57794000      -0.03096000      -0.98435819      -1.20163517      -0.42117005
Zn       1.30942000       6.11732000      -5.43644000       0.53587050       0.84680359       0.74331018
Zn       4.41448000       6.24344000      -5.15659000      -0.62441226       0.27139930      -0.76474875
Zn       3.21792000       6.84214000      -2.84685000       0.08644714      -0.19195733       1.56121513
Zn       0.08217000       7.15509000      -2.91995000       0.76266992      -1.78852657       0.72104596
Zn       3.17447000       6.96658000      -8.02136000      -0.03602470       2.02245575      -1.89217616
Zn       6.20191000       7.33899000      -7.73545000       0.31368015       0.19295793      -0.86805535
Zn       6.20904000       9.21349000      -0.32004000      -0.05745776       0.57881421       0.02241365
Zn       2.75417000      10.20320000     -10.44540000      -1.25220073       0.02990988      -0.72339934
Zn       5.95396000       9.34448000      -5.24096000      -0.88596377      -0.46392648      -0.97049456
Zn       2.93589000       9.69805000      -5.46912000      -1.94599597      -1.36759154      -1.38806207
Zn       1.36120000      10.11541000      -3.11022000      -0.68763007      -0.17320004      -0.40724981
Zn       4.33652000       9.81118000      -2.78502000       0.91136427      -0.05854828      -0.36585071
Zn       1.34038000      10.20239000      -7.84745000      -1.08120664      -1.07803465      -1.34901292
Zn       4.35765000       9.69315000      -8.50824000       1.03264644      -0.13526659       0.67264838
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.83388927 magmom=-0.0001405 free_energy=-276.83496703 stress="-0.00897399225737098 -0.002151993541310324 -0.0006911553792659113 -0.002151993541310324 0.02043150540023159 -0.0013319845467064753 -0.0006911553792659113 -0.0013319845467064753 0.009200363435986045" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00271560       0.03566470       0.70364227
O        4.70901000       0.37493000      -1.99708000      -0.00334894       0.02914202       0.70547499
O        1.56967000       0.37493000      -7.23145000       0.00781647       0.04609360       0.74540575
O        4.70901000       0.37493000      -7.23163000      -0.00695452       0.05923305       0.74095082
O        3.13933000       1.37281000      -4.61426000      -0.00134530      -0.04597298       0.07344742
O        6.27867000       1.37281000      -4.61445000      -0.01023044      -0.02065039       0.07627536
O        3.13933000       1.37281000      -9.84882000      -0.01809608      -0.13859841       0.13570580
O        6.27867000       1.37281000      -9.84900000       0.01590666      -0.15144969       0.13049828
O        0.00000000       3.36856000      -1.99680000      -0.01432910      -0.59084327      -0.11933769
O        3.13934000       3.36856000      -1.99698000      -0.02442596      -0.54876777      -0.12207219
O        0.00000000       3.36856000      -7.23136000       0.09079062      -0.41499930       0.17641288
O        3.13934000       3.36856000      -7.23154000      -0.08828906      -0.27489694       0.14708817
O        1.56967000       4.36645000      -4.61417000       0.10864998       0.10249214      -0.11233548
O        4.70900000       4.36645000      -4.61435000      -0.28440264       0.23932030      -0.10566082
O        1.56967000       4.36645000      -9.84873000      -0.06768130       0.58509938       0.08935213
O        4.70900000       4.36645000      -9.84891000      -0.00462713       0.63447521      -0.16228814
O        1.50666000       6.14372000      -1.95633000      -0.21334043       1.24843236      -0.01519870
O        4.73009000       6.18484000      -2.07939000      -0.22572799       1.31703010      -0.13138350
O        1.53342000       6.35617000      -7.34491000      -0.10797373      -0.97106271      -0.38765263
O        4.76694000       6.23230000      -7.31440000      -0.30276927      -0.38519489       1.36577435
O        2.87084000       7.54277000      -4.67695000       0.71149550      -1.21492958       0.30787372
O        6.22953000       7.11148000      -4.87405000      -2.01326857       1.58411322       0.46280971
O        3.10359000       7.61576000     -10.14867000      -0.29266354      -1.73124307       1.07976055
O        6.18463000       7.49441000      -9.77918000       0.79163376      -0.81963670      -0.15454775
O        6.14831000       9.09923000      -2.30722000      -0.10839152      -1.02141349       0.80644606
O        2.73142000      10.17315000      -1.88143000       0.28355295      -0.44620636      -0.08653233
O        5.89777000       9.43620000      -7.26772000       0.35473598      -1.13866583      -0.74903571
O        2.83729000       9.04944000      -7.42132000       0.43875055       0.58065686       0.51046213
O        1.22094000      10.41375000      -4.89072000       0.05845871       0.30076171      -0.75087253
O        4.56537000      10.42510000      -4.59022000      -0.75209590      -1.40442143      -0.00725290
O        0.94627000      10.61988000      -9.69088000       0.38793427      -0.12606414      -0.21160980
O        4.50833000      10.19283000     -10.30404000       0.40076772      -0.03457855       0.63460540
Zn       1.56967000       0.37493000      -0.00603000      -0.00496564       0.98070075      -1.40583967
Zn       4.70901000       0.37493000      -0.00622000       0.00507733       0.99339470      -1.40884014
Zn       1.56967000       0.37493000      -5.24059000       0.00474062       0.96301860      -1.40913437
Zn       4.70901000       0.37493000      -5.24077000      -0.00380644       0.96068353      -1.40475278
Zn       3.13933000       1.37281000      -2.62340000       0.00212438      -0.19179012       0.73805619
Zn       6.27867000       1.37281000      -2.62359000      -0.00196418      -0.17765870       0.75043417
Zn       3.13933000       1.37281000      -7.85796000      -0.00184039      -0.27924615       0.62126795
Zn       6.27867000       1.37281000      -7.85814000       0.00305850      -0.23186979       0.63315156
Zn       0.00000000       3.36856000      -0.00594000      -0.17489269      -0.31652868      -0.21285047
Zn       3.13934000       3.36856000      -0.00613000       0.17482814      -0.25211741      -0.22170137
Zn       0.00000000       3.36856000      -5.24050000      -0.05150522      -0.66679503      -0.32602902
Zn       3.13934000       3.36856000      -5.24068000       0.00158700      -0.73772513      -0.26220335
Zn       1.56967000       4.36645000      -2.62331000      -0.05353143      -1.05419289       0.07166038
Zn       4.70900000       4.36645000      -2.62350000       0.07680396      -1.09953350       0.20371950
Zn       1.56967000       4.36645000      -7.85787000      -0.18198524      -0.05934220      -0.17783910
Zn       4.70900000       4.36645000      -7.85805000       0.20492972      -0.47424967      -0.37234196
Zn       1.48173000       6.36366000     -10.39917000       0.74755275       0.36989601      -0.04098611
Zn       4.73959000       6.51947000      -0.11319000      -1.14164615      -0.48833610       0.07138940
Zn       1.39174000       6.16316000      -5.44190000       1.86996378      -0.27806073       0.11487866
Zn       4.44125000       6.27412000      -5.12961000       0.02309917       0.56047997      -0.92888043
Zn       3.04541000       6.95606000      -2.82259000       0.16546634       0.38334309       0.26088191
Zn       0.05059000       7.09266000      -2.96610000      -0.17519935       0.72078398       1.15703350
Zn       3.21208000       6.92357000      -8.04627000      -0.97287464       2.10524908      -1.24088832
Zn       6.20594000       7.37937000      -7.77634000       0.51384864       1.22331078      -0.24035140
Zn       6.22314000       9.19414000      -0.25836000      -0.38738412       1.32009868      -0.19443955
Zn       2.63294000      10.21984000     -10.34602000       0.43862467      -0.08545085      -1.46832167
Zn       6.02297000       9.30122000      -5.35325000      -1.12772908       0.28765601       0.40126412
Zn       2.87481000       9.71493000      -5.39372000       1.84510600      -0.45218032      -0.43018828
Zn       1.35563000      10.07063000      -3.09997000       0.12123356       0.40008579       0.73516848
Zn       4.39528000       9.78616000      -2.72902000      -0.46977904       0.92988947      -0.21492640
Zn       1.35072000      10.22948000      -7.87604000      -0.61091631      -0.88600802      -0.17337644
Zn       4.40749000       9.57582000      -8.53309000       0.04872803       0.24957571       0.59877942
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.63628147 magmom=-0.0001546 free_energy=-276.63845618 stress="-0.010116451463326709 -0.00015175441136982542 -0.0006234078422023621 -0.00015175441136982542 0.020928613615181273 8.410971565214341e-05 -0.0006234078422023621 8.410971565214341e-05 0.001702379559525776" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00173683       0.09502265       0.68506690
O        4.70901000       0.37493000      -1.99708000      -0.00575464       0.10057852       0.68504617
O        1.56967000       0.37493000      -7.23145000       0.01450752       0.00176092       0.75402667
O        4.70901000       0.37493000      -7.23163000      -0.01448600       0.00591594       0.75471588
O        3.13933000       1.37281000      -4.61426000      -0.01242455      -0.05088459       0.15519456
O        6.27867000       1.37281000      -4.61445000       0.00811583      -0.06534480       0.16882514
O        3.13933000       1.37281000      -9.84882000       0.00567806      -0.16348820       0.05908488
O        6.27867000       1.37281000      -9.84900000      -0.00627733      -0.18510997       0.04348158
O        0.00000000       3.36856000      -1.99680000      -0.10154855      -0.05575048      -0.13163472
O        3.13934000       3.36856000      -1.99698000      -0.05664149      -0.02971315      -0.13104559
O        0.00000000       3.36856000      -7.23136000       0.01709529      -0.87373187       0.16941190
O        3.13934000       3.36856000      -7.23154000      -0.05949898      -0.53920768       0.14061928
O        1.56967000       4.36645000      -4.61417000       0.03635055       0.48245731       0.21094889
O        4.70900000       4.36645000      -4.61435000      -0.14692704       0.31950015       0.38780625
O        1.56967000       4.36645000      -9.84873000       0.04759173       0.59162913      -0.52812758
O        4.70900000       4.36645000      -9.84891000      -0.10000238       0.79746855      -0.51271454
O        1.32474000       6.35694000      -2.03136000       1.84042411      -1.71734765       1.65282647
O        4.53774000       6.50987000      -2.18361000       0.91685912      -1.40548525       1.01285126
O        1.41690000       6.16799000      -7.38490000       1.01756084       1.59811211       0.46680568
O        4.82984000       6.14290000      -7.12130000      -1.26624216       1.29649198      -0.73695075
O        3.07377000       7.47290000      -4.72519000      -1.88484282      -0.02827548       0.80282724
O        6.09737000       7.35147000      -4.83863000       1.33043180      -0.47478696      -0.03821877
O        3.06655000       7.48264000      -9.88093000       0.49574199      -0.34624993      -1.78350758
O        6.22416000       7.37195000      -9.69903000      -0.44340521       0.02528441      -2.07214089
O        6.20629000       9.15873000      -2.10661000      -0.31418098      -0.71935275      -0.44687747
O        2.76294000      10.12625000      -1.83502000       0.08037053      -0.49873358      -0.20017168
O        5.99234000       9.42977000      -7.31428000      -0.91416076      -1.20389708      -0.52274632
O        2.80375000       9.09329000      -7.30062000       1.05524303       0.17989855      -0.33060415
O        1.26509000      10.44490000      -4.91276000      -0.27615796      -0.10845169       0.28687311
O        4.66485000      10.24140000      -4.49642000      -1.41218764      -0.35507627      -0.62535390
O        0.97954000      10.65173000      -9.60717000      -0.95809457       0.47708259      -1.24238267
O        4.53186000      10.18284000     -10.24214000      -0.89660351      -0.05722312       0.61293993
Zn       1.56967000       0.37493000      -0.00603000      -0.00285510       1.00126532      -1.33467731
Zn       4.70901000       0.37493000      -0.00622000       0.00355148       0.99803246      -1.33675712
Zn       1.56967000       0.37493000      -5.24059000      -0.00234267       0.95612149      -1.45999309
Zn       4.70901000       0.37493000      -5.24077000       0.00318895       0.96122773      -1.45882112
Zn       3.13933000       1.37281000      -2.62340000       0.00515014      -0.35254299       0.63364928
Zn       6.27867000       1.37281000      -2.62359000      -0.00901198      -0.34390608       0.63718411
Zn       3.13933000       1.37281000      -7.85796000      -0.00488892      -0.16882209       0.69106006
Zn       6.27867000       1.37281000      -7.85814000       0.00520362      -0.07414611       0.72324942
Zn       0.00000000       3.36856000      -0.00594000       0.08143051      -0.26352557       0.06122485
Zn       3.13934000       3.36856000      -0.00613000      -0.08125678      -0.29074538       0.05348239
Zn       0.00000000       3.36856000      -5.24050000      -0.16266508      -0.51487952      -0.52904708
Zn       3.13934000       3.36856000      -5.24068000       0.13961864      -0.64423179      -0.40856765
Zn       1.56967000       4.36645000      -2.62331000      -0.06743118      -0.23370336       0.17055000
Zn       4.70900000       4.36645000      -2.62350000      -0.06275617       0.08188485      -0.00698109
Zn       1.56967000       4.36645000      -7.85787000      -0.14880426      -1.06442012      -0.47209585
Zn       4.70900000       4.36645000      -7.85805000       0.22042102      -0.24381021      -0.12386090
Zn       1.53335000       6.48227000      -0.02869000      -0.41278208      -0.72006576       0.42916153
Zn       4.64508000       6.43014000      -0.18682000       0.13437138      -0.00048836       0.72597255
Zn       1.55414000       6.20660000      -5.43560000      -0.36551398       0.97028235       0.21408035
Zn       4.46866000       6.32505000      -5.16032000       0.94929267      -0.81780416      -0.93393936
Zn       2.88897000       7.08583000      -2.78323000      -0.03275378       1.03651650      -1.08816176
Zn       6.27457000       7.07383000      -2.96094000      -2.14135685       2.26676378      -0.85982359
Zn       3.19716000       7.00079000      -8.13811000      -0.19271887      -0.20406793       2.73603308
Zn       6.23510000       7.47196000      -7.81495000       0.03627608      -0.80605798       1.08358294
Zn       6.21620000       9.24470000      -0.20827000      -0.29153870       0.44085087       0.62424966
Zn       2.54731000      10.22876000     -10.34064000       2.70109523      -0.13518614      -1.86372982
Zn       6.02595000       9.27057000      -5.43481000      -0.17294497       0.46643412       1.24331548
Zn       2.90403000       9.69444000      -5.35450000       1.86506836      -0.47308982      -0.16017062
Zn       1.35201000      10.04933000      -3.06182000      -0.09643157       0.53030966      -0.19433343
Zn       4.43446000       9.80698000      -2.68540000      -0.03228753       0.41929681       0.42336362
Zn       1.33143000      10.20005000      -7.90336000       0.83845809      -0.49316480       1.19621709
Zn       4.45902000       9.48052000      -8.51999000      -0.70105634       0.62257991       0.83770821
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.47103532 magmom=0.0006565 free_energy=-276.47144148 stress="-0.0148883811561857 -0.0036302383360804565 -0.002449550148872076 -0.0036302383360804565 0.01797542798722132 -0.0026202184799724677 -0.002449550148872076 -0.0026202184799724677 -0.001766747051012767" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00241685       0.05651050       0.67444317
O        4.70901000       0.37493000      -1.99708000      -0.00071662       0.05562581       0.67771458
O        1.56967000       0.37493000      -7.23145000       0.00303678       0.00755493       0.76046848
O        4.70901000       0.37493000      -7.23163000      -0.00389336       0.00479607       0.75903234
O        3.13933000       1.37281000      -4.61426000       0.00009186      -0.10136589       0.11804964
O        6.27867000       1.37281000      -4.61445000      -0.00084341      -0.08136581       0.12351391
O        3.13933000       1.37281000      -9.84882000       0.01882261      -0.26377967       0.09849361
O        6.27867000       1.37281000      -9.84900000      -0.02031201      -0.26268141       0.09256932
O        0.00000000       3.36856000      -1.99680000      -0.19420338      -0.16212994      -0.16695966
O        3.13934000       3.36856000      -1.99698000       0.06970924      -0.16806348      -0.15252015
O        0.00000000       3.36856000      -7.23136000      -0.08697956      -0.41377944       0.18337431
O        3.13934000       3.36856000      -7.23154000      -0.00166367      -0.37812546       0.20079998
O        1.56967000       4.36645000      -4.61417000       0.00530801       0.67944321      -0.05214208
O        4.70900000       4.36645000      -4.61435000      -0.05450389       0.64070860       0.21980600
O        1.56967000       4.36645000      -9.84873000       0.02919513       0.15172156      -0.11601902
O        4.70900000       4.36645000      -9.84891000      -0.08561467       0.45951367      -0.21288851
O        1.40596000       6.28203000      -1.89607000      -0.83195389      -0.53683008      -2.59359587
O        4.48273000       6.58588000      -2.11955000      -0.17896235      -1.18868867      -0.78216514
O        1.51193000       6.27799000      -7.35005000      -0.37645309       0.46474095       0.15100731
O        4.61208000       6.31144000      -7.10366000       0.74050484      -0.19456991      -1.50966234
O        2.95932000       7.36655000      -4.60960000       1.05362339       1.04548392      -0.39334549
O        6.19000000       7.49657000      -4.80966000       0.53594174      -1.88317713      -0.46822421
O        3.13560000       7.23794000      -9.95331000       0.06231896       1.46417622       0.98768480
O        6.17023000       7.26298000      -9.99599000      -0.33801692       1.21598353       1.31228581
O        6.18967000       9.05208000      -2.00551000      -0.00552895       0.74105163      -1.23499370
O        2.80507000       9.95483000      -1.84762000      -0.65258699      -0.31617643      -0.54408737
O        5.97007000       9.21694000      -7.45004000       0.99082102       2.15659571       1.89150226
O        2.97855000       9.20279000      -7.24207000      -1.03306483       0.10706760      -0.51601704
O        1.26271000      10.45377000      -4.90557000       0.22978801      -0.64310949       0.12909338
O        4.50054000       9.94713000      -4.49818000       2.64087995       1.02501022       1.44429340
O        0.87642000      10.76576000      -9.74347000       1.49738706      -0.51742066       0.94822311
O        4.38439000      10.17444000     -10.06282000       0.75938357       0.47444534      -0.88111938
Zn       1.56967000       0.37493000      -0.00603000       0.00066342       1.03882140      -1.33674261
Zn       4.70901000       0.37493000      -0.00622000      -0.00090922       1.02207506      -1.34033048
Zn       1.56967000       0.37493000      -5.24059000       0.00011211       0.98629268      -1.42447041
Zn       4.70901000       0.37493000      -5.24077000      -0.00039493       0.98482996      -1.42347623
Zn       3.13933000       1.37281000      -2.62340000       0.00828623      -0.26437330       0.67694835
Zn       6.27867000       1.37281000      -2.62359000      -0.01219001      -0.27354119       0.67423845
Zn       3.13933000       1.37281000      -7.85796000      -0.00729642      -0.18402940       0.61886494
Zn       6.27867000       1.37281000      -7.85814000       0.00461033      -0.15847868       0.62881439
Zn       0.00000000       3.36856000      -0.00594000       0.24804969      -0.08413670       0.08013573
Zn       3.13934000       3.36856000      -0.00613000      -0.26013290      -0.17644890       0.07465042
Zn       0.00000000       3.36856000      -5.24050000      -0.01203910      -0.44422485      -0.35466472
Zn       3.13934000       3.36856000      -5.24068000       0.01842095      -0.58840649      -0.30193982
Zn       1.56967000       4.36645000      -2.62331000      -0.01370960       0.05792263       0.22941641
Zn       4.70900000       4.36645000      -2.62350000      -0.15334345       0.28010598       0.04854764
Zn       1.56967000       4.36645000      -7.85787000      -0.16351543      -0.19314895      -0.59789064
Zn       4.70900000       4.36645000      -7.85805000       0.13095777       0.34205030      -0.07306080
Zn       1.57056000       6.57002000      -0.10552000      -1.26090058      -1.16737796       1.51256353
Zn       4.54726000       6.32499000      -0.22742000       1.65647025      -0.87193597       0.38916515
Zn       1.71731000       6.29941000      -5.41564000      -1.96890401      -0.80573068      -0.35729111
Zn       4.54829000       6.34724000      -5.23484000       0.52905628      -0.12736887       0.90635791
Zn       2.72625000       7.28427000      -2.78974000       0.99060264      -0.06263123       0.94525334
Zn       6.12051000       7.16926000      -2.96960000       0.19549240       0.39220471       1.47675765
Zn       3.16501000       7.08702000      -8.08831000      -0.47308322       0.18325445       0.66895864
Zn       6.27642000       7.51188000      -7.81576000       0.49359575      -4.50059568      -1.20805986
Zn       6.18647000       9.32775000      -0.11672000      -0.76583018      -0.55176311       0.24934716
Zn       2.59068000      10.23344000     -10.43602000      -0.57305595       0.43471124      -0.07649533
Zn       6.01593000       9.27212000      -5.45627000       0.33298944       1.18121884       0.52962216
Zn       3.02968000       9.64087000      -5.32695000      -3.14763134      -0.56632548      -1.34718471
Zn       1.34338000      10.05523000      -3.02545000      -0.51212792       0.04307960      -0.50829346
Zn       4.47912000       9.85533000      -2.61516000       0.85515268      -0.29338952       0.06982070
Zn       1.34847000      10.13615000      -7.88171000       0.54001425       0.09404690      -0.86116509
Zn       4.46726000       9.41026000      -8.45653000      -1.44850767       0.63412726       0.28298720
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.05840366 magmom=0.0010624 free_energy=-277.05918095 stress="-0.016775299496368735 -0.0013218745439828603 0.0006340509384619278 -0.0013218745439828603 0.020569529621237627 -0.0002492569138854332 0.0006340509384619278 -0.0002492569138854332 0.0031383944720709284" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00556634       0.00485252       0.71964499
O        4.70901000       0.37493000      -1.99708000      -0.00106977      -0.01367079       0.72425800
O        1.56967000       0.37493000      -7.23145000      -0.00104937       0.06135435       0.71859007
O        4.70901000       0.37493000      -7.23163000      -0.00118307       0.06284390       0.71684745
O        3.13933000       1.37281000      -4.61426000       0.01370178      -0.17597077       0.06749320
O        6.27867000       1.37281000      -4.61445000      -0.00967878      -0.16176586       0.06918566
O        3.13933000       1.37281000      -9.84882000       0.01839047      -0.20614697       0.15384772
O        6.27867000       1.37281000      -9.84900000      -0.02226832      -0.19607138       0.15111882
O        0.00000000       3.36856000      -1.99680000      -0.27430572      -0.52547741       0.00496792
O        3.13934000       3.36856000      -1.99698000       0.04100967      -0.55552679       0.03501193
O        0.00000000       3.36856000      -7.23136000      -0.04040127      -0.08187041       0.00269060
O        3.13934000       3.36856000      -7.23154000      -0.00519903      -0.10747741       0.01725387
O        1.56967000       4.36645000      -4.61417000       0.22984243       0.40205434      -0.58421283
O        4.70900000       4.36645000      -4.61435000      -0.06973728       0.65043524      -0.32854530
O        1.56967000       4.36645000      -9.84873000      -0.05303612       0.53284544       0.20007883
O        4.70900000       4.36645000      -9.84891000      -0.00130567       0.19763625       0.00638661
O        1.35404000       6.13289000      -2.12672000      -0.48969914       2.52130551       0.91540540
O        4.41954000       6.37968000      -2.17858000      -0.22255327      -0.25415017      -0.28201345
O        1.54723000       6.50632000      -7.26692000      -0.02818388      -2.16773426      -0.33501832
O        4.62356000       6.42338000      -7.32177000       1.41077531      -1.09138211       0.91433101
O        3.01158000       7.49384000      -4.56768000       1.50617154       0.27675721      -1.06407860
O        0.12856000       7.27776000      -4.86300000      -1.28711663       0.22051812       0.44002561
O        3.17257000       7.30539000      -9.97753000      -0.55282890       0.53404650       0.93901451
O        6.06491000       7.39564000     -10.07696000       0.81590464       0.20470151       1.12541713
O        6.18264000       9.08319000      -2.12718000       0.77480159       0.42795236       1.56519861
O        2.75598000       9.67711000      -1.95516000       0.69260267      -0.57790109       0.48696891
O        6.08097000       9.28900000      -7.29589000      -0.79791388      -0.57040461      -1.30857974
O        2.96364000       9.34027000      -7.25997000      -0.20677560      -0.64565928       0.54554116
O        1.31973000      10.34252000      -4.86615000       0.53880776       0.19917405      -0.07132199
O        4.66253000       9.82236000      -4.33016000      -1.29578842       0.83047653      -1.26855875
O        1.03936000      10.78226000      -9.72309000       0.21171989      -0.69948597       0.43734685
O        4.38851000      10.25235000     -10.01349000       0.77424240       0.19649636      -0.23174833
Zn       1.56967000       0.37493000      -0.00603000      -0.00062245       1.01967366      -1.40401796
Zn       4.70901000       0.37493000      -0.00622000       0.00012784       1.00360458      -1.40855300
Zn       1.56967000       0.37493000      -5.24059000       0.00480513       1.01738047      -1.35686596
Zn       4.70901000       0.37493000      -5.24077000      -0.00648385       1.00816850      -1.35176080
Zn       3.13933000       1.37281000      -2.62340000       0.00484699      -0.13009358       0.70731298
Zn       6.27867000       1.37281000      -2.62359000      -0.01202147      -0.13937378       0.71020124
Zn       3.13933000       1.37281000      -7.85796000      -0.01032759      -0.28695088       0.59965055
Zn       6.27867000       1.37281000      -7.85814000       0.00831867      -0.28249367       0.59955389
Zn       0.00000000       3.36856000      -0.00594000       0.27806432      -0.26660047      -0.22266737
Zn       3.13934000       3.36856000      -0.00613000      -0.30330166      -0.36538114      -0.21823141
Zn       0.00000000       3.36856000      -5.24050000       0.11745853      -0.28148428      -0.05908758
Zn       3.13934000       3.36856000      -5.24068000      -0.10972053      -0.42067891      -0.01311384
Zn       1.56967000       4.36645000      -2.62331000       0.22921275      -1.02424598      -0.32506164
Zn       4.70900000       4.36645000      -2.62350000      -0.13937383       0.36852298      -0.04277671
Zn       1.56967000       4.36645000      -7.85787000      -0.06538009       0.15229518      -0.42188957
Zn       4.70900000       4.36645000      -7.85805000       0.01898472       0.35716519      -0.08304559
Zn       1.54284000       6.59721000      -0.12694000      -0.90037803      -0.85044384      -0.31759389
Zn       4.53036000       6.16605000      -0.24832000       0.69656568       0.39914431       0.37308833
Zn       1.78731000       6.35932000      -5.40581000      -1.14211759      -1.11712755       1.17367892
Zn       4.67102000       6.35591000      -5.28146000       0.11483743      -0.02920410       0.30585526
Zn       2.60207000       7.50034000      -2.74902000       0.93044830      -0.66989718       1.11430199
Zn       5.95455000       7.30045000      -2.91612000       0.56623175      -0.79132567      -0.00215037
Zn       3.09241000       7.19597000      -7.97889000       0.00191719       0.84591007      -1.67395328
Zn       0.05077000       7.35223000      -7.87247000      -1.71864879       0.15990886      -1.18825500
Zn       6.11446000       9.39162000      -0.00107000      -0.14756375      -0.36862473      -0.64395423
Zn       2.62335000      10.25785000      -0.08822000      -0.04048079      -0.13948543      -0.16669049
Zn       6.02753000       9.32653000      -5.44011000       0.93386640      -0.51847550       0.98662479
Zn       3.04858000       9.55586000      -5.34469000      -0.09168324      -0.23114242       0.96171107
Zn       1.30296000      10.06838000      -3.01996000      -0.57347370       0.30986337      -1.09180476
Zn       4.56158000       9.89554000      -2.52384000      -0.99808764       0.11081561       0.69648269
Zn       1.39978000      10.07371000      -7.90198000      -0.43996129       0.98068642      -1.27327661
Zn       4.41768000       9.37372000      -8.37389000       1.13163090       0.88713497      -0.44625918
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.36713363 magmom=-0.0001816 free_energy=-276.36878323 stress="-0.012012721412942491 -0.0009197008437585611 0.0027746111210762217 -0.0009197008437585611 0.018079068396052833 0.001103492852814945 0.0027746111210762217 0.001103492852814945 0.005406818060841848" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00766939       0.00389419       0.74412381
O        4.70901000       0.37493000      -1.99708000       0.00005242       0.01741454       0.73942090
O        1.56967000       0.37493000      -7.23145000       0.00473187       0.00500339       0.70384080
O        4.70901000       0.37493000      -7.23163000      -0.00277096       0.01006517       0.70377443
O        3.13933000       1.37281000      -4.61426000       0.00368722      -0.22306239       0.11200524
O        6.27867000       1.37281000      -4.61445000       0.00804292      -0.18430645       0.11806628
O        3.13933000       1.37281000      -9.84882000       0.02875660      -0.10492775       0.10623755
O        6.27867000       1.37281000      -9.84900000      -0.03320684      -0.10974461       0.09658227
O        0.00000000       3.36856000      -1.99680000      -0.12778290      -0.36375814       0.11122670
O        3.13934000       3.36856000      -1.99698000      -0.20534598      -0.51093429       0.17477151
O        0.00000000       3.36856000      -7.23136000       0.02463302      -0.46544852      -0.10328707
O        3.13934000       3.36856000      -7.23154000       0.05259824      -0.35473531      -0.11482257
O        1.56967000       4.36645000      -4.61417000       0.34645417       0.39722460      -0.19113458
O        4.70900000       4.36645000      -4.61435000      -0.03646116       0.25057415      -0.38467633
O        1.56967000       4.36645000      -9.84873000      -0.10110996       0.78708955      -0.24143867
O        4.70900000       4.36645000      -9.84891000       0.04773356      -0.22688885       0.08542069
O        1.20642000       6.38228000      -2.22321000       0.21043137      -0.38060016       1.23863079
O        4.32185000       6.18591000      -2.27687000       0.10917717       1.95530148       1.37527221
O        1.57188000       6.30754000      -7.26237000       0.32050051      -0.61551026      -0.22435285
O        4.84486000       6.28434000      -7.33248000      -2.18868622      -0.28735943       0.48574039
O        3.33976000       7.63669000      -4.70528000      -1.33686543      -1.97993674       0.51190183
O        0.10982000       7.12726000      -4.82249000       0.41120760       1.99045321       1.11735542
O        3.06875000       7.50131000      -9.81383000       0.10219439      -0.81035028      -1.49747255
O        6.11968000       7.54141000      -9.91886000       0.12266260      -1.20604291      -0.29454739
O        0.01206000       9.20014000      -1.96021000      -0.31556503      -0.08764950       0.60499697
O        2.80642000       9.35364000      -1.97755000       0.15450794       1.99680354       0.64596967
O        6.06144000       9.30520000      -7.32766000      -0.06700247      -0.74534465       0.06003732
O        2.91942000       9.32630000      -7.19813000       0.41263546      -0.71893189      -0.47101736
O        1.44719000      10.28820000      -4.84621000      -0.70705312       0.85643035      -0.20466767
O        4.67211000       9.91059000      -4.30897000      -0.40431936       0.95796151       0.09943659
O        1.22990000      10.68717000      -9.64011000      -1.04912424       0.50651522      -1.59573899
O        4.50887000      10.38816000     -10.02088000      -1.48759304       0.36488939       0.18415972
Zn       1.56967000       0.37493000      -0.00603000      -0.00034145       1.00933453      -1.40532473
Zn       4.70901000       0.37493000      -0.00622000       0.00153973       0.99106621      -1.40035559
Zn       1.56967000       0.37493000      -5.24059000       0.00626898       1.02129482      -1.37720240
Zn       4.70901000       0.37493000      -5.24077000      -0.00721577       1.02432935      -1.37677189
Zn       3.13933000       1.37281000      -2.62340000      -0.00888240      -0.16598633       0.64507683
Zn       6.27867000       1.37281000      -2.62359000       0.00002156      -0.19441663       0.64074868
Zn       3.13933000       1.37281000      -7.85796000      -0.00776321      -0.19845720       0.69652832
Zn       6.27867000       1.37281000      -7.85814000       0.01079573      -0.16933290       0.70433572
Zn       0.00000000       3.36856000      -0.00594000       0.39437570      -0.53242075      -0.25153987
Zn       3.13934000       3.36856000      -0.00613000      -0.42495229      -0.61090458      -0.27330965
Zn       0.00000000       3.36856000      -5.24050000      -0.03286302      -0.18510204      -0.14609824
Zn       3.13934000       3.36856000      -5.24068000       0.04089276      -0.30472363      -0.07203710
Zn       1.56967000       4.36645000      -2.62331000      -0.02736973       0.48917123      -0.16379632
Zn       4.70900000       4.36645000      -2.62350000       0.15762156      -0.77848010      -0.59772858
Zn       1.56967000       4.36645000      -7.85787000      -0.00228343       0.00870761      -0.13302750
Zn       4.70900000       4.36645000      -7.85805000      -0.01115710       0.14341701       0.31313438
Zn       1.47149000       6.57956000      -0.14958000       0.15379794      -0.21696736       0.04261546
Zn       4.56171000       6.03955000      -0.25349000      -0.36717151       2.23025055       0.06033769
Zn       1.79083000       6.35516000      -5.34673000       0.29523284      -0.22403801       1.13280401
Zn       4.78336000       6.35761000      -5.30888000      -1.21173628      -0.91753007      -0.29359239
Zn       2.54483000       7.65868000      -2.66075000       1.31816497      -2.16655368      -1.22473750
Zn       5.82999000       7.38252000      -2.85816000       0.29936787      -0.77353395      -0.28049502
Zn       3.02087000       7.33292000      -7.95455000       0.77807482      -0.87886962       0.53988238
Zn       0.03719000       7.19349000      -7.98983000       0.24116584       0.96795245      -0.33653923
Zn       6.04834000       9.42799000     -10.39812000       1.22213589      -0.08833907      -0.49369871
Zn       2.65368000      10.27063000      -0.20811000       1.47898287      -0.84001085       0.03595786
Zn       6.08339000       9.35639000      -5.38412000       0.33838472      -0.61491495      -0.17447401
Zn       3.04335000       9.46455000      -5.32813000       1.27182301      -0.01870798       1.00562651
Zn       1.24394000      10.09385000      -3.06381000       0.28057981       0.00393575       0.28711655
Zn       4.59750000       9.93308000      -2.41821000      -0.52290379      -0.06991192      -0.68016061
Zn       1.42290000      10.06041000      -7.97828000      -0.61455351       0.02462350       0.79651187
Zn       4.41694000       9.38994000      -8.32038000       0.66051595       1.31103041      -0.91560198
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.47324249 magmom=0.0004629 free_energy=-276.47458062 stress="-0.005065789953886213 -0.00305295504659008 0.00170905762476596 -0.00305295504659008 0.01970953456693955 -0.0033498393000642645 0.00170905762476596 -0.0033498393000642645 0.005379356475503004" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00947866       0.06298217       0.70955419
O        4.70901000       0.37493000      -1.99708000       0.00038651       0.06837720       0.70618918
O        1.56967000       0.37493000      -7.23145000      -0.00647075      -0.01954831       0.73585860
O        4.70901000       0.37493000      -7.23163000       0.00699477      -0.02592565       0.73984090
O        3.13933000       1.37281000      -4.61426000      -0.00182746      -0.13970885       0.16455072
O        6.27867000       1.37281000      -4.61445000       0.01228381      -0.13155877       0.16202401
O        3.13933000       1.37281000      -9.84882000       0.03204292      -0.14193937       0.04869859
O        6.27867000       1.37281000      -9.84900000      -0.03944197      -0.14834769       0.05262014
O        0.00000000       3.36856000      -1.99680000      -0.12687365      -0.09474863      -0.00540949
O        3.13934000       3.36856000      -1.99698000      -0.13460659      -0.20712340       0.03197753
O        0.00000000       3.36856000      -7.23136000      -0.07494489      -0.69606962       0.02046313
O        3.13934000       3.36856000      -7.23154000       0.10991980      -0.85101030       0.04364637
O        1.56967000       4.36645000      -4.61417000       0.15643134       0.59753497       0.28290506
O        4.70900000       4.36645000      -4.61435000       0.16047518       0.43680551       0.09949488
O        1.56967000       4.36645000      -9.84873000      -0.16256202       0.47402927      -0.50369518
O        4.70900000       4.36645000      -9.84891000       0.09136463      -0.23815369      -0.01520702
O        1.11719000       6.57744000      -2.04877000       0.45037891      -1.30100771      -0.67572384
O        4.25925000       6.35692000      -2.10689000       0.09954304       0.10672932      -0.31162758
O        1.65894000       6.07289000      -7.26354000      -0.71074178       3.15173708       0.96018822
O        4.66261000       6.16094000      -7.25527000       0.26194106       1.65409899      -0.47725177
O        3.35541000       7.41383000      -4.73028000      -1.30886833       0.39972219       0.95950469
O        0.11339000       7.38468000      -4.59269000       0.18720634       0.20676280      -1.20689652
O        3.00113000       7.49943000      -9.91584000       0.54758443      -0.81059935       0.26955005
O        6.18045000       7.45665000      -9.87258000      -1.20611394       0.19952018      -1.38914365
O        0.06648000       9.30557000      -1.73325000      -0.55795116       0.27950310      -2.31943331
O        2.88547000       9.42618000      -1.90332000      -0.91456531      -0.09924758      -2.12016082
O        6.04780000       9.14925000      -7.36416000       0.72956311      -0.25131480       0.62170578
O        2.95143000       9.17228000      -7.20310000      -0.63023682       0.94435296       0.15215144
O        1.45320000      10.40932000      -4.87748000       0.14517636      -0.12760956       0.00977244
O        4.58841000      10.18327000      -4.30714000       0.82314972      -0.34480726       0.02979969
O        1.19578000      10.67456000      -9.81424000       0.06254740       0.01468132       0.78864207
O        4.39159000      10.55835000      -9.98218000       1.14752220      -0.59018357       0.83216070
Zn       1.56967000       0.37493000      -0.00603000      -0.00015076       1.01746999      -1.35355752
Zn       4.70901000       0.37493000      -0.00622000      -0.00076254       0.99351229      -1.34792423
Zn       1.56967000       0.37493000      -5.24059000       0.00279955       0.99072584      -1.43704918
Zn       4.70901000       0.37493000      -5.24077000      -0.00615273       0.99461678      -1.44010953
Zn       3.13933000       1.37281000      -2.62340000      -0.00620470      -0.28727091       0.62124159
Zn       6.27867000       1.37281000      -2.62359000      -0.00382293      -0.31098634       0.61480292
Zn       3.13933000       1.37281000      -7.85796000      -0.00444047      -0.05919184       0.74719144
Zn       6.27867000       1.37281000      -7.85814000       0.00415170      -0.09956425       0.73032936
Zn       0.00000000       3.36856000      -0.00594000       0.44315240      -0.47471241      -0.04387581
Zn       3.13934000       3.36856000      -0.00613000      -0.47519231      -0.51629608      -0.05419405
Zn       0.00000000       3.36856000      -5.24050000      -0.04730965      -0.38295515      -0.36920053
Zn       3.13934000       3.36856000      -5.24068000       0.06181136      -0.42828153      -0.40424331
Zn       1.56967000       4.36645000      -2.62331000      -0.14369865       0.56833041       0.00854564
Zn       4.70900000       4.36645000      -2.62350000      -0.18577342       0.30853379      -0.36893599
Zn       1.56967000       4.36645000      -7.85787000       0.02429912      -1.79692539      -0.73957635
Zn       4.70900000       4.36645000      -7.85805000      -0.13292815      -0.66118077       0.08299797
Zn       1.41549000       6.54660000      -0.16776000       1.11664010      -0.40641658       0.75343712
Zn       4.57084000       6.04769000      -0.24835000      -0.56591126       2.08753623       1.02475122
Zn       1.80224000       6.33392000      -5.23253000      -0.70167118      -0.33303651      -0.14054528
Zn       4.83914000       6.31335000      -5.34436000       0.29386948      -0.38717756       0.33303246
Zn       2.56629000       7.68921000      -2.63804000       1.09847892      -1.58596941      -0.44241276
Zn       5.73507000       7.41519000      -2.81393000       0.39546560      -0.27989769       0.87011278
Zn       2.99860000       7.40471000      -7.92266000       0.17778728      -2.28077725      -0.80347879
Zn       0.01671000       7.08857000      -8.09749000      -0.08075068      -0.54450317       2.34924013
Zn       6.04184000       9.45832000     -10.34988000      -0.02829823       0.03802341       0.64423960
Zn       2.74799000      10.24064000      -0.30552000      -0.91360939       0.18522551       2.18615713
Zn       6.14855000       9.34929000      -5.33551000      -0.82915565      -0.07704982      -0.09386132
Zn       3.09955000       9.37700000      -5.25564000       0.29950391       0.15978527       0.50472755
Zn       1.19996000      10.11635000      -3.08887000       0.13429405      -0.21487768       0.83552742
Zn       4.60306000       9.96600000      -2.35570000       0.99887768       0.16754324      -1.45418309
Zn       1.40668000      10.05836000      -8.02782000      -0.17536184      -0.11697341      -0.27032199
Zn       4.45230000       9.48193000      -8.32724000       0.11023519       1.35480804      -0.93961381
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-275.72025251 magmom=-0.0015423 free_energy=-275.72731055 stress="-0.007963223832107487 -0.002808157753390181 -0.0001663234043865534 -0.002808157753390181 0.024162085476362984 0.002248297911251109 -0.0001663234043865534 0.002248297911251109 0.00876774670634365" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00332494       0.10156670       0.67919830
O        4.70901000       0.37493000      -1.99708000      -0.00510222       0.09100871       0.68085103
O        1.56967000       0.37493000      -7.23145000      -0.01149367       0.04185926       0.73801877
O        4.70901000       0.37493000      -7.23163000       0.01108828       0.04112858       0.73989956
O        3.13933000       1.37281000      -4.61426000       0.00971688      -0.02580291       0.13338832
O        6.27867000       1.37281000      -4.61445000       0.00181627      -0.04594885       0.12053801
O        3.13933000       1.37281000      -9.84882000       0.01589183      -0.15595263       0.07937922
O        6.27867000       1.37281000      -9.84900000      -0.02064433      -0.15898538       0.09460168
O        0.00000000       3.36856000      -1.99680000      -0.23974624      -0.12180361      -0.07822054
O        3.13934000       3.36856000      -1.99698000       0.01295843      -0.05876868      -0.08400831
O        0.00000000       3.36856000      -7.23136000      -0.11623741      -0.29664317       0.12151382
O        3.13934000       3.36856000      -7.23154000       0.00858654      -0.47963217       0.13528787
O        1.56967000       4.36645000      -4.61417000      -0.06738952       0.07917259       0.22636378
O        4.70900000       4.36645000      -4.61435000       0.27794547       0.53846702       0.18437666
O        1.56967000       4.36645000      -9.84873000      -0.19807780       0.39608408      -0.05050629
O        4.70900000       4.36645000      -9.84891000       0.05121445       0.05932584      -0.11353767
O        1.12334000       6.48091000      -2.01740000       0.20297228      -0.86431356      -1.23175642
O        4.20793000       6.61502000      -1.97234000      -0.00181756      -1.51708535      -0.86776778
O        1.56603000       6.35190000      -7.10216000      -0.94229029      -1.36278493      -0.40542763
O        4.48347000       6.33135000      -7.26333000       1.52829298      -0.91391681      -0.02604451
O        3.16203000       7.23971000      -4.51277000       2.10338765       1.58104672      -0.19310364
O        0.17439000       7.70840000      -4.50257000      -0.60513125      -3.16803328       0.34146209
O        3.04161000       7.30469000      -9.99962000      -0.36744018       0.33038391       1.35469046
O        5.99492000       7.36641000     -10.06801000       0.63945479       0.62542005       1.26001912
O        6.25952000       9.45932000      -1.87208000       0.28226354      -1.24179626       1.71112213
O        2.79351000       9.62464000      -2.18181000       0.46864876      -0.43581271       1.13006886
O        6.17109000       8.91985000      -7.29759000      -0.91425374       0.95616581      -0.97423110
O        2.88342000       9.19348000      -7.20877000       1.06206271       0.49566930      -0.18286133
O        1.47093000      10.52902000      -4.90648000       0.40325176      -0.97558461       0.38403649
O        4.66131000      10.41752000      -4.30737000      -0.01996299      -1.39233705      -0.70187311
O        1.17186000      10.69443000      -9.89677000       0.96521814      -0.16733375       0.96766247
O        4.43257000      10.65034000      -9.81646000      -0.04136998       0.54628476      -2.14295459
Zn       1.56967000       0.37493000      -0.00603000      -0.00037133       0.98198263      -1.34677259
Zn       4.70901000       0.37493000      -0.00622000       0.00146396       0.96786868      -1.34996809
Zn       1.56967000       0.37493000      -5.24059000      -0.00187567       0.94188979      -1.42318425
Zn       4.70901000       0.37493000      -5.24077000       0.00095910       0.93908439      -1.42277611
Zn       3.13933000       1.37281000      -2.62340000       0.00237154      -0.34066322       0.65781574
Zn       6.27867000       1.37281000      -2.62359000      -0.00968216      -0.32512189       0.66077505
Zn       3.13933000       1.37281000      -7.85796000      -0.00450845      -0.19107477       0.66475888
Zn       6.27867000       1.37281000      -7.85814000       0.00175240      -0.26247342       0.63761609
Zn       0.00000000       3.36856000      -0.00594000       0.23612167      -0.34790193      -0.03291497
Zn       3.13934000       3.36856000      -0.00613000      -0.25549794      -0.35980648       0.00068299
Zn       0.00000000       3.36856000      -5.24050000       0.10400516      -0.61557637      -0.28646848
Zn       3.13934000       3.36856000      -5.24068000      -0.06815511      -0.55914968      -0.39156133
Zn       1.56967000       4.36645000      -2.62331000      -0.22013654       0.91095489       0.30647527
Zn       4.70900000       4.36645000      -2.62350000      -0.21783414       0.40714028       0.01258925
Zn       1.56967000       4.36645000      -7.85787000       0.20137632       0.55223245      -0.00465423
Zn       4.70900000       4.36645000      -7.85805000      -0.27425603       0.31113333       0.01605625
Zn       1.41462000       6.48458000      -0.13955000       0.38392289      -0.21654703       0.53568337
Zn       4.54733000       6.18706000      -0.17749000      -0.50781319       0.27474199       1.17441569
Zn       1.75705000       6.28275000      -5.10917000      -2.06228984      -0.25241187      -0.84914863
Zn       4.90053000       6.23958000      -5.36744000      -0.37538225       1.00747972       0.77028382
Zn       2.65481000       7.61114000      -2.64812000      -0.35178569      -0.29076579       0.52576214
Zn       5.66051000       7.43477000      -2.72650000       2.11608881       0.23209208      -0.36128286
Zn       2.98961000       7.36495000      -7.92796000      -0.03175028      -0.02662245      -1.11821853
Zn       6.26803000       6.95126000      -8.10489000      -0.49361633       1.03590666       0.41837928
Zn       6.04324000       9.48683000     -10.27877000       0.11296468      -0.77928117      -1.41414322
Zn       2.82255000      10.20200000      -0.30541000      -0.55099526      -0.17802300       0.40277134
Zn       6.17907000       9.34838000      -5.29193000      -0.55454465       2.13336083      -0.92405720
Zn       3.18890000       9.29231000      -5.13792000      -0.31954502       1.15980345      -0.07239179
Zn       1.16418000      10.13729000      -3.08394000       0.63050682       1.07060106      -1.61652384
Zn       4.65132000      10.01542000      -2.37651000      -1.78201462       0.92507018      -2.12153291
Zn       1.37533000      10.04406000      -8.08475000      -0.10485879      -0.27949949       0.24620841
Zn       4.50245000       9.66029000      -8.36869000      -0.09510869      -1.32747147       3.67513974
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-275.88575434 magmom=-3.98e-05 free_energy=-275.88705636 stress="-0.008918393206153069 -0.000792537747408878 0.0008610832738971896 -0.000792537747408878 0.02607343448760428 0.0010249288553343494 0.0008610832738971896 0.0010249288553343494 0.007732052077887866" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00003817       0.05572751       0.70110662
O        4.70901000       0.37493000      -1.99708000      -0.00978180       0.03306614       0.70816432
O        1.56967000       0.37493000      -7.23145000      -0.00496099       0.06106742       0.73634822
O        4.70901000       0.37493000      -7.23163000       0.00133517       0.05724352       0.73506791
O        3.13933000       1.37281000      -4.61426000       0.00673377      -0.06958458       0.09042066
O        6.27867000       1.37281000      -4.61445000       0.00574457      -0.06743121       0.08250730
O        3.13933000       1.37281000      -9.84882000      -0.00816272      -0.13188918       0.11924497
O        6.27867000       1.37281000      -9.84900000      -0.00032765      -0.16192130       0.13030145
O        0.00000000       3.36856000      -1.99680000      -0.35570245      -0.48690414      -0.00661804
O        3.13934000       3.36856000      -1.99698000       0.02768221      -0.33677053      -0.05005322
O        0.00000000       3.36856000      -7.23136000      -0.06217880      -0.30050390       0.09438363
O        3.13934000       3.36856000      -7.23154000      -0.07535071      -0.30481597       0.08002718
O        1.56967000       4.36645000      -4.61417000       0.09941304      -0.88230064      -0.00191585
O        4.70900000       4.36645000      -4.61435000       0.20037964       0.27754978       0.10817309
O        1.56967000       4.36645000      -9.84873000      -0.24333935       0.52276409       0.12060652
O        4.70900000       4.36645000      -9.84891000       0.00759615       0.36863808      -0.07583218
O        1.18563000       6.18735000      -2.23737000       0.10646247       1.59165279       1.61188098
O        4.20749000       6.54522000      -1.96840000       1.04588369      -1.83048567       0.72838460
O        1.32278000       6.45806000      -6.96617000       2.06548260      -1.61449165      -0.46940330
O        4.57888000       6.37037000      -7.28166000      -0.84458872      -1.38954314       0.64342185
O        3.31306000       7.35507000      -4.41193000      -0.24175088      -0.44974077      -2.03804450
O        0.09969000       7.48950000      -4.43632000      -0.58299271      -0.35778788      -1.03584447
O        2.97009000       7.15794000      -9.79297000      -0.89381081       0.87252411      -0.93260588
O        5.95655000       7.44412000     -10.03485000       1.83823762      -0.02262553       0.77958201
O        6.21455000       9.39682000      -1.78739000       0.05876355      -0.20926304      -0.74169737
O        2.79741000       9.70150000      -2.33471000       0.37783283      -0.85924057       2.25809315
O        6.13116000       8.88912000      -7.40098000      -0.24453895       1.43966892       0.12713389
O        3.00870000       9.35380000      -7.24390000      -0.19813890      -0.76991037      -0.03715272
O        1.58375000      10.45175000      -4.88679000       0.06150088      -0.60321615      -0.73265365
O        4.76770000      10.38397000      -4.45308000      -0.20037861      -0.12656544       0.23568425
O        1.33281000      10.68428000      -9.79627000      -0.50857258      -0.09512046      -1.11331625
O        4.53089000      10.78320000      -9.96264000       0.05630688      -1.26100589       0.22794806
Zn       1.56967000       0.37493000      -0.00603000      -0.00477657       0.98762012      -1.39153297
Zn       4.70901000       0.37493000      -0.00622000       0.00629511       0.98684467      -1.40114634
Zn       1.56967000       0.37493000      -5.24059000      -0.00255162       0.97070641      -1.40185166
Zn       4.70901000       0.37493000      -5.24077000       0.00173901       0.96725671      -1.39903031
Zn       3.13933000       1.37281000      -2.62340000       0.00865369      -0.22954530       0.70828353
Zn       6.27867000       1.37281000      -2.62359000      -0.01756616      -0.19903427       0.71787885
Zn       3.13933000       1.37281000      -7.85796000      -0.00168629      -0.24599677       0.63787276
Zn       6.27867000       1.37281000      -7.85814000      -0.00225588      -0.27029097       0.62558747
Zn       0.00000000       3.36856000      -0.00594000      -0.01752872      -0.33705057      -0.21881617
Zn       3.13934000       3.36856000      -0.00613000       0.00807339      -0.33596284      -0.18226931
Zn       0.00000000       3.36856000      -5.24050000       0.09543612      -0.63100499      -0.22548181
Zn       3.13934000       3.36856000      -5.24068000      -0.06845250      -0.49352981      -0.27703334
Zn       1.56967000       4.36645000      -2.62331000       0.14400895      -0.28407954       0.25154843
Zn       4.70900000       4.36645000      -2.62350000      -0.19603618       0.52495043       0.22243943
Zn       1.56967000       4.36645000      -7.85787000       0.05076633       0.54977474       0.23321170
Zn       4.70900000       4.36645000      -7.85805000      -0.24569108       0.25662267      -0.06303786
Zn       1.43899000       6.39130000      -0.07815000      -1.06784205      -0.42722044      -1.11631252
Zn       4.48803000       6.35923000      -0.03599000       0.17499721      -1.19457659      -0.52706378
Zn       1.60125000       6.22197000      -5.00523000       0.24739193       1.89781788      -0.09805247
Zn       4.95469000       6.21105000      -5.34697000      -0.55364417       1.40220387       0.71536824
Zn       2.72941000       7.50039000      -2.62085000      -1.39851003       0.34731467       0.49733851
Zn       5.69166000       7.46455000      -2.63211000       1.66652569      -0.04033046      -0.07602282
Zn       2.97246000       7.29795000      -7.98770000      -0.47825621       0.75504160       2.60322225
Zn       6.20426000       6.84993000      -8.08481000      -0.16531970       2.11003686      -0.93479516
Zn       6.05179000       9.48230000     -10.26671000       0.31465573       0.26350749      -0.84243923
Zn       2.87174000      10.15445000      -0.26062000       0.15400352       0.21067249      -0.50414073
Zn       6.18496000       9.43733000      -5.28885000       0.64723629      -0.64283799      -1.22023843
Zn       3.27456000       9.25474000      -5.00515000      -0.89980611       0.74203989      -1.09995348
Zn       1.13836000      10.21259000      -3.14561000      -0.43229422      -0.04418094       0.90040192
Zn       4.62835000      10.12372000      -2.52452000      -0.02837432       0.31326460      -0.93995590
Zn       1.33625000      10.00419000      -8.12819000       0.64841069      -1.03563649       2.19861496
Zn       4.55645000       9.82214000      -8.24646000      -0.07241845       0.17681850       0.52406299
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-275.91552586 magmom=-0.0003197 free_energy=-275.91898158 stress="-0.010961304135889185 -0.0008775260927836902 0.0006591398765216585 -0.0008775260927836902 0.02033689969444847 -0.004591601802507091 0.0006591398765216585 -0.004591601802507091 0.009768412575003917" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00423769      -0.00283489       0.72147425
O        4.70901000       0.37493000      -1.99708000      -0.00239962       0.00354781       0.71945353
O        1.56967000       0.37493000      -7.23145000      -0.00671631      -0.01067872       0.73124654
O        4.70901000       0.37493000      -7.23163000       0.00368020      -0.00060726       0.73216935
O        3.13933000       1.37281000      -4.61426000      -0.00755520      -0.13289482       0.10951135
O        6.27867000       1.37281000      -4.61445000       0.01637199      -0.12250570       0.10329859
O        3.13933000       1.37281000      -9.84882000      -0.01209100      -0.14247395       0.09843872
O        6.27867000       1.37281000      -9.84900000       0.00394633      -0.15408202       0.10697103
O        0.00000000       3.36856000      -1.99680000      -0.07379665      -0.52872183       0.01928126
O        3.13934000       3.36856000      -1.99698000      -0.21974012      -0.56371413       0.00595124
O        0.00000000       3.36856000      -7.23136000      -0.00985798      -0.56930954       0.04815788
O        3.13934000       3.36856000      -7.23154000      -0.13604568      -0.64747714       0.02339937
O        1.56967000       4.36645000      -4.61417000       0.17960807      -0.62849660       0.29285781
O        4.70900000       4.36645000      -4.61435000       0.09412916      -0.06104311       0.12317653
O        1.56967000       4.36645000      -9.84873000      -0.26749211       0.33241287       0.02078657
O        4.70900000       4.36645000      -9.84891000       0.00556250       0.65740492       0.07754337
O        1.27217000       6.22622000      -2.15357000      -0.15252430       1.11168989       0.94208410
O        4.39357000       6.15913000      -1.86750000       0.09521293       1.79958942      -0.30841264
O        1.42312000       6.24205000      -6.97621000       0.06082524       0.10228400      -1.04118321
O        4.57278000       6.15106000      -7.19451000      -0.36836585       1.10217804      -0.50241669
O        3.41693000       7.38924000      -4.67515000      -1.70648092      -0.72690768       1.36947709
O        6.20666000       7.20903000      -4.48451000       1.36586133       2.97560655       1.33028247
O        2.76818000       7.21658000      -9.76591000       1.85475889       1.00068216      -0.36013798
O        6.26426000       7.52862000      -9.84491000      -1.20558330      -0.66040012      -0.90379739
O        6.22456000       9.26743000      -1.82609000      -0.32071731       1.02962360      -1.63018722
O        2.89631000       9.59195000      -2.05394000      -0.36399715      -0.57963065      -1.36406463
O        6.06362000       9.12167000      -7.44593000       0.80774895      -0.66897131       2.00256427
O        3.06949000       9.35908000      -7.26917000      -1.03350232      -0.78263543       0.22396240
O        1.68579000      10.25648000      -4.95968000      -0.88679175       0.50627050       0.77230883
O        4.81571000      10.33872000      -4.55111000      -0.10779760       1.19464134       0.13427995
O        1.39547000      10.63788000      -9.83666000      -0.85224673      -0.28859086       0.51600007
O        4.63088000      10.71158000     -10.12629000      -0.21547886      -0.52595309       1.39076826
Zn       1.56967000       0.37493000      -0.00603000      -0.00224419       1.00691164      -1.39026027
Zn       4.70901000       0.37493000      -0.00622000       0.00361980       1.01326760      -1.38926270
Zn       1.56967000       0.37493000      -5.24059000       0.00224539       0.99917570      -1.40212374
Zn       4.70901000       0.37493000      -5.24077000      -0.00272932       1.00742425      -1.40286626
Zn       3.13933000       1.37281000      -2.62340000      -0.00690689      -0.14164139       0.69570590
Zn       6.27867000       1.37281000      -2.62359000      -0.00165149      -0.14729377       0.69509773
Zn       3.13933000       1.37281000      -7.85796000      -0.00049648      -0.11331449       0.69533922
Zn       6.27867000       1.37281000      -7.85814000      -0.00355338      -0.15310739       0.67880589
Zn       0.00000000       3.36856000      -0.00594000      -0.16935761      -0.41177862      -0.26216456
Zn       3.13934000       3.36856000      -0.00613000       0.15217556      -0.37097193      -0.27344138
Zn       0.00000000       3.36856000      -5.24050000      -0.06697183      -0.56298715      -0.29118651
Zn       3.13934000       3.36856000      -5.24068000       0.07596448      -0.35124158      -0.34618748
Zn       1.56967000       4.36645000      -2.62331000       0.08252624      -0.57751255       0.15664258
Zn       4.70900000       4.36645000      -2.62350000      -0.00194601      -0.00592675       0.06056675
Zn       1.56967000       4.36645000      -7.85787000       0.13186184       0.28668891       0.44029480
Zn       4.70900000       4.36645000      -7.85805000      -0.17379336      -0.94983228      -0.24682639
Zn       1.40851000       6.27164000      -0.07529000      -1.07168421      -0.77843205      -1.05882571
Zn       4.43383000       6.46727000     -10.38390000       0.59627212      -0.61124275      -0.22200409
Zn       1.46086000       6.24656000      -4.91786000       1.71943822       0.58090891      -1.11336683
Zn       4.96539000       6.24130000      -5.29712000      -2.60090742      -1.12819031      -0.78492591
Zn       2.74561000       7.40185000      -2.56631000       1.22182607      -0.02241811      -0.50834111
Zn       5.81349000       7.48522000      -2.54707000       0.31887933      -1.28024092      -0.01691414
Zn       2.93322000       7.26740000      -7.91754000       0.02774234       0.13952159       2.02673007
Zn       6.13565000       6.85311000      -8.09301000       0.58004386       0.75197376       1.35506379
Zn       6.07860000       9.48696000     -10.30136000       0.76246018       0.10248873      -0.56384494
Zn       2.92710000      10.11422000      -0.23633000       0.21624334       0.11439670       0.67918451
Zn       6.22649000       9.49950000      -5.36131000       0.88338130      -1.47579628      -1.73055804
Zn       3.31060000       9.25471000      -4.93485000      -0.76853731      -0.38299963      -1.75031153
Zn       1.09949000      10.28744000      -3.17497000       0.80977323      -1.16133399       1.35903784
Zn       4.58246000      10.25142000      -2.72356000       0.15868228      -0.67954723       1.27403054
Zn       1.33668000       9.92038000      -8.07783000       1.82713071       0.21057994      -0.04143747
Zn       4.60101000       9.98563000      -8.08577000      -1.23377396       1.07446919      -1.82689566
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.99777345 magmom=0.000732 free_energy=-276.99842486 stress="-0.007859729955185725 -0.0005605058882656741 0.0005987369541823737 -0.0005605058882656741 0.022278519818980498 -0.0023975042077957654 0.0005987369541823737 -0.0023975042077957654 0.0068651204662491605" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00126909       0.01999545       0.71078426
O        4.70901000       0.37493000      -1.99708000      -0.00373510       0.03817091       0.70490593
O        1.56967000       0.37493000      -7.23145000      -0.01112585      -0.00986183       0.74658100
O        4.70901000       0.37493000      -7.23163000       0.00673355      -0.02064792       0.74881187
O        3.13933000       1.37281000      -4.61426000      -0.00688304      -0.09065389       0.13246214
O        6.27867000       1.37281000      -4.61445000       0.01052363      -0.09392630       0.12144534
O        3.13933000       1.37281000      -9.84882000      -0.02085824      -0.15336823       0.07407363
O        6.27867000       1.37281000      -9.84900000       0.01293830      -0.15775910       0.08735694
O        0.00000000       3.36856000      -1.99680000       0.14035827      -0.40620599      -0.03678464
O        3.13934000       3.36856000      -1.99698000      -0.29168913      -0.37594897      -0.04723102
O        0.00000000       3.36856000      -7.23136000      -0.10381895      -0.61406907       0.10255745
O        3.13934000       3.36856000      -7.23154000      -0.05429133      -0.79338230       0.09548689
O        1.56967000       4.36645000      -4.61417000      -0.04982421       0.10361387       0.49120246
O        4.70900000       4.36645000      -4.61435000       0.16440030       0.05971193       0.15580190
O        1.56967000       4.36645000      -9.84873000      -0.13558465      -0.18084141       0.02100229
O        4.70900000       4.36645000      -9.84891000      -0.00148493       0.54259980       0.16532979
O        1.29226000       6.46538000      -1.92562000      -0.13941807      -1.25884403      -1.54817221
O        4.56600000       6.16830000      -1.83290000      -0.61261324       1.18253528      -0.29705328
O        1.51621000       6.09808000      -7.14492000      -1.47333910       1.50232623       0.73533208
O        4.48843000       6.16214000      -7.19331000       0.79931740       0.92860041      -0.16078251
O        3.18299000       7.27801000      -4.65194000      -0.15522677       0.07326861       0.85974802
O        6.23190000       7.44497000      -4.39717000      -0.29454530      -0.15224812      -1.29507914
O        2.87528000       7.42271000      -9.87375000      -0.49845738      -0.03767283       0.96097108
O        0.01965000       7.46537000      -9.84469000      -1.17213909      -0.01759289      -0.33541024
O        6.15217000       9.37186000      -2.12938000      -0.85312822       0.42503919       1.73847940
O        2.90044000       9.40020000      -2.03869000       0.39579690       0.69551429      -0.75420927
O        6.09572000       9.22354000      -7.20154000      -0.91984158      -0.59440498      -3.32761001
O        2.98068000       9.21132000      -7.23503000       1.36275551       0.11585228       0.40366224
O        1.63638000      10.20253000      -4.88453000       0.56860929       0.90819418       0.46327557
O        4.82112000      10.50536000      -4.63609000      -0.35176377      -0.21631193      -0.62877323
O        1.31734000      10.55548000      -9.80439000       0.85033121       0.16285486       0.29014408
O        4.64818000      10.55502000      -9.96591000      -0.50505151       0.37035156       1.25257063
Zn       1.56967000       0.37493000      -0.00603000      -0.00038421       1.00424581      -1.37802735
Zn       4.70901000       0.37493000      -0.00622000       0.00174358       1.01787452      -1.36994266
Zn       1.56967000       0.37493000      -5.24059000      -0.00151103       0.98734476      -1.43058255
Zn       4.70901000       0.37493000      -5.24077000       0.00188875       0.99281629      -1.43698040
Zn       3.13933000       1.37281000      -2.62340000      -0.01557710      -0.22207747       0.68148801
Zn       6.27867000       1.37281000      -2.62359000       0.01167633      -0.20796895       0.68284777
Zn       3.13933000       1.37281000      -7.85796000       0.00902844      -0.07835464       0.71427636
Zn       6.27867000       1.37281000      -7.85814000      -0.01284857      -0.14164245       0.69068832
Zn       0.00000000       3.36856000      -0.00594000      -0.30377415      -0.43910889      -0.17864137
Zn       3.13934000       3.36856000      -0.00613000       0.26081746      -0.33550002      -0.16784189
Zn       0.00000000       3.36856000      -5.24050000      -0.04806137      -0.60425563      -0.37316965
Zn       3.13934000       3.36856000      -5.24068000       0.05403980      -0.40560743      -0.46875419
Zn       1.56967000       4.36645000      -2.62331000      -0.13122911       0.15689053       0.26729419
Zn       4.70900000       4.36645000      -2.62350000       0.00663689       0.24609130       0.24046856
Zn       1.56967000       4.36645000      -7.85787000       0.22061044      -0.91784521      -0.07245022
Zn       4.70900000       4.36645000      -7.85805000      -0.16390752      -0.85508090      -0.29075061
Zn       1.34314000       6.15008000      -0.10957000       0.78246510       0.93250774       1.63185740
Zn       4.42469000       6.52009000     -10.30141000       0.94394077      -0.80378332      -0.76022234
Zn       1.42643000       6.30373000      -4.90137000       0.70154114       0.31365911      -1.12005918
Zn       4.87151000       6.23939000      -5.27389000      -0.67969222       0.65026672       0.67450449
Zn       2.82054000       7.32792000      -2.54828000       1.76255520       0.68292470      -0.27999985
Zn       5.92939000       7.44244000      -2.47599000      -0.20748748      -0.37968964       0.11053481
Zn       2.90486000       7.25883000      -7.75457000       0.36018486       0.58854779      -0.89690641
Zn       6.11025000       6.90186000      -8.04305000       0.53528475       0.48297476       0.99867308
Zn       6.13920000       9.48877000     -10.36190000       0.39658256      -1.06434459      -1.21423331
Zn       2.97590000      10.08364000      -0.19059000      -0.76885844      -0.77305816      -0.01431593
Zn       0.01654000       9.47930000      -5.48582000      -0.44529126      -0.26210017       3.08567397
Zn       3.30272000       9.24176000      -4.96469000      -0.08808194      -0.08961892      -1.16414178
Zn       1.10887000      10.29162000      -3.13334000       1.32485488      -0.73901735       0.37386629
Zn       4.55556000      10.31820000      -2.82347000      -0.74087586      -1.09350252       0.85830443
Zn       1.41709000       9.85793000      -8.03179000       0.27263583       0.30081207      -0.58918823
Zn       4.58654000      10.15499000      -8.03603000      -0.69458235      -0.89928893      -0.43514920
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.36909815 magmom=-8.09e-05 free_energy=-277.37125892 stress="-0.010006090559475975 -0.001662791626974164 -0.00113179128097286 -0.001662791626974164 0.02655835189303494 0.0019677687959432245 -0.00113179128097286 0.0019677687959432245 0.009732700089091202" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00022416       0.05629412       0.70693023
O        4.70901000       0.37493000      -1.99708000      -0.00643572       0.05707004       0.70752938
O        1.56967000       0.37493000      -7.23145000      -0.00086845       0.02721709       0.73160979
O        4.70901000       0.37493000      -7.23163000      -0.00378858       0.01537592       0.73240228
O        3.13933000       1.37281000      -4.61426000       0.00542026      -0.06031040       0.12114080
O        6.27867000       1.37281000      -4.61445000      -0.00864176      -0.10039989       0.12016499
O        3.13933000       1.37281000      -9.84882000      -0.03220872      -0.11121672       0.08642024
O        6.27867000       1.37281000      -9.84900000       0.02099116      -0.12865552       0.08687670
O        0.00000000       3.36856000      -1.99680000      -0.02855564      -0.28301077       0.01231514
O        3.13934000       3.36856000      -1.99698000      -0.12967602      -0.22899754      -0.01440987
O        0.00000000       3.36856000      -7.23136000      -0.12419535      -0.48545443       0.06334789
O        3.13934000       3.36856000      -7.23154000      -0.07967293      -0.42461786       0.05641408
O        1.56967000       4.36645000      -4.61417000      -0.18026674       0.24968847       0.25622310
O        4.70900000       4.36645000      -4.61435000       0.12353692       0.29304534       0.20777728
O        1.56967000       4.36645000      -9.84873000       0.01891271      -0.63626452       0.31784948
O        4.70900000       4.36645000      -9.84891000      -0.09742141       0.46565893       0.12860180
O        1.31511000       6.40851000      -1.98636000       0.79135538      -1.21406751      -0.26819870
O        4.55491000       6.40256000      -1.85463000      -0.65640690      -1.42565010       0.01067752
O        1.33460000       6.22868000      -7.16351000       1.01629044      -0.64750690       0.99604972
O        4.54450000       6.33733000      -7.20858000      -0.64338863      -1.42201555       0.70209581
O        2.98823000       7.21442000      -4.45815000       2.07762435       0.80490036      -0.96108203
O        6.22016000       7.66377000      -4.50563000      -0.60785367      -1.64352045      -0.04669364
O        2.91960000       7.58528000      -9.78132000      -0.64142594      -1.13077285       0.27540349
O        6.10012000       7.39450000      -9.93080000       1.21969524       0.11706376       0.22512266
O        5.98076000       9.55788000      -2.05897000       1.32700559      -0.67960948       1.30931866
O        2.95883000       9.36596000      -2.19684000      -0.69247045       0.67529683       1.02526894
O        6.00926000       9.17956000      -7.43374000       1.32128262      -0.39503852       0.82224422
O        3.11571000       9.12323000      -7.11634000      -0.46039603       0.92083264       0.35937121
O        1.67176000      10.33667000      -4.77437000       0.01105455       0.00131282      -1.07682018
O        4.75875000      10.60908000      -4.81654000      -0.11542316      -1.10267134       0.74582950
O        1.37983000      10.50883000      -9.73196000      -0.11433935       0.08340488      -0.63864979
O        4.57571000      10.49725000      -9.70815000       0.52390519       0.43178883      -3.34545262
Zn       1.56967000       0.37493000      -0.00603000      -0.00199427       0.96994480      -1.38145830
Zn       4.70901000       0.37493000      -0.00622000       0.00163511       0.98740644      -1.38085221
Zn       1.56967000       0.37493000      -5.24059000      -0.00790658       0.97018374      -1.42039405
Zn       4.70901000       0.37493000      -5.24077000       0.00692493       0.96516140      -1.42323185
Zn       3.13933000       1.37281000      -2.62340000      -0.00853554      -0.27449397       0.66696160
Zn       6.27867000       1.37281000      -2.62359000       0.00308841      -0.25866751       0.66601652
Zn       3.13933000       1.37281000      -7.85796000       0.00826538      -0.19589068       0.68539732
Zn       6.27867000       1.37281000      -7.85814000      -0.01507257      -0.19153188       0.68678928
Zn       0.00000000       3.36856000      -0.00594000      -0.38196516      -0.53266673      -0.17995968
Zn       3.13934000       3.36856000      -0.00613000       0.33027240      -0.39220602      -0.16684104
Zn       0.00000000       3.36856000      -5.24050000       0.10954508      -0.51657388      -0.32234476
Zn       3.13934000       3.36856000      -5.24068000      -0.10692254      -0.41339490      -0.33810982
Zn       1.56967000       4.36645000      -2.62331000      -0.11252614       0.40021621       0.08360709
Zn       4.70900000       4.36645000      -2.62350000      -0.06160338       0.74680502       0.46659056
Zn       1.56967000       4.36645000      -7.85787000       0.08171147       0.13752665       0.38219117
Zn       4.70900000       4.36645000      -7.85805000      -0.16837882       0.17801231      -0.01533366
Zn       1.31862000       6.09809000      -0.07167000       0.49905058       2.44433357       0.57209944
Zn       4.45647000       6.52671000     -10.26766000      -1.01929570      -0.38438693      -0.55763285
Zn       1.42526000       6.36483000      -4.95274000      -1.23910044      -0.30614528      -1.04665844
Zn       4.74027000       6.26434000      -5.22834000      -0.21993037       1.10204697       0.50482136
Zn       2.97590000       7.29893000      -2.54244000       0.02870901       0.83905137       0.77211082
Zn       6.02587000       7.39285000      -2.42265000       0.24612835       1.47560625      -1.12271911
Zn       2.89591000       7.27969000      -7.65435000       0.12393142       0.23511289      -1.44420665
Zn       6.11799000       6.98246000      -7.95045000       0.08856297       2.30001990      -1.03885293
Zn       6.21050000       9.44428000      -0.00315000      -0.67554145       0.21196641       0.20455790
Zn       2.98713000      10.01717000      -0.14508000       0.05397483      -1.06600873      -0.53069823
Zn       0.05676000       9.44121000      -5.48453000      -0.58787921       0.46641271       0.19131584
Zn       3.28761000       9.22629000      -5.05751000      -0.13139450       0.51490122      -0.57110366
Zn       1.18043000      10.24691000      -3.05760000       0.28237942      -0.86400911       1.19628313
Zn       4.48967000      10.32447000      -2.87267000      -0.53962400       0.01450715      -1.55454787
Zn       1.51600000       9.81490000      -8.01465000      -0.01614161      -0.39017846       0.48657522
Zn       4.52949000      10.25766000      -7.99603000      -0.40423018      -1.25223064       2.47394979
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.21667525 magmom=-1.58e-05 free_energy=-277.21769968 stress="-0.006668239457061488 -0.0006762839601659978 -0.0012793243912001043 -0.0006762839601659978 0.024227350596726423 -0.001011011394730745 -0.0012793243912001043 -0.001011011394730745 0.011446469859760422" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00277662       0.02940903       0.72969637
O        4.70901000       0.37493000      -1.99708000       0.00076163       0.00614344       0.73395021
O        1.56967000       0.37493000      -7.23145000      -0.00166807       0.01043608       0.71766379
O        4.70901000       0.37493000      -7.23163000      -0.00016085       0.01577608       0.71621211
O        3.13933000       1.37281000      -4.61426000       0.00812721      -0.15471329       0.10698939
O        6.27867000       1.37281000      -4.61445000      -0.01166528      -0.14582665       0.10955048
O        3.13933000       1.37281000      -9.84882000      -0.02889930      -0.10853988       0.10086435
O        6.27867000       1.37281000      -9.84900000       0.01914475      -0.11778891       0.09945184
O        0.00000000       3.36856000      -1.99680000      -0.15907971      -0.43959872       0.10731360
O        3.13934000       3.36856000      -1.99698000       0.00071942      -0.46055232       0.08653538
O        0.00000000       3.36856000      -7.23136000      -0.03902038      -0.44192651      -0.05218632
O        3.13934000       3.36856000      -7.23154000      -0.15935338      -0.44302242      -0.03662819
O        1.56967000       4.36645000      -4.61417000      -0.11031019       0.41435076       0.00331441
O        4.70900000       4.36645000      -4.61435000       0.04507455       0.46359607       0.28520269
O        1.56967000       4.36645000      -9.84873000      -0.02658182      -0.08990043       0.31284900
O        4.70900000       4.36645000      -9.84891000      -0.15286337       0.66067602       0.13313087
O        1.46836000       6.15404000      -2.13227000      -0.50788961       2.63388720       1.13765853
O        4.50985000       6.34058000      -1.84939000       1.81065540      -0.70891892       0.39444051
O        1.31700000       6.27725000      -6.97540000       0.60672529      -0.33305909      -1.27069199
O        4.51844000       6.25719000      -7.11496000       0.13231365      -0.06982277      -0.68836794
O        3.15131000       7.32058000      -4.45961000      -1.52238865       0.79913479      -0.22910197
O        6.08933000       7.55136000      -4.63893000       0.56603885       0.06623164       1.12130245
O        2.81899000       7.50712000      -9.61646000       0.21107655      -0.88149836      -0.67297065
O        6.13154000       7.35051000      -9.97389000       0.31890883       0.27432426       0.25983364
O        6.00289000       9.61460000      -1.83207000      -0.10724232      -0.38346300      -4.15063899
O        2.89160000       9.47964000      -2.14179000       0.48012072      -0.48236241       0.84494484
O        6.12915000       9.07922000      -7.63854000      -0.21634613       1.30427410       1.87460677
O        3.18101000       9.21609000      -6.98785000      -0.77351187      -0.21406513      -2.21470737
O        1.69215000      10.47174000      -4.82867000      -1.06684636      -0.99919687       0.86213423
O        4.68639000      10.49096000      -4.84757000       1.06401047      -0.15090789       0.25330747
O        1.43772000      10.47937000      -9.75373000      -0.39434579      -0.36186250       0.34428459
O        4.62195000      10.51864000      -9.91296000       0.33595317      -0.33251592       1.54729277
Zn       1.56967000       0.37493000      -0.00603000       0.00253492       0.98337863      -1.40138354
Zn       4.70901000       0.37493000      -0.00622000      -0.00021161       0.99712550      -1.40728392
Zn       1.56967000       0.37493000      -5.24059000      -0.00089981       1.00524682      -1.39817152
Zn       4.70901000       0.37493000      -5.24077000       0.00261611       0.99751577      -1.39511355
Zn       3.13933000       1.37281000      -2.62340000       0.00251419      -0.17954248       0.67154774
Zn       6.27867000       1.37281000      -2.62359000      -0.00504046      -0.18789214       0.66645132
Zn       3.13933000       1.37281000      -7.85796000       0.00137315      -0.17760614       0.69628027
Zn       6.27867000       1.37281000      -7.85814000      -0.00579581      -0.18134171       0.69627000
Zn       0.00000000       3.36856000      -0.00594000      -0.31584404      -0.53024851      -0.29382458
Zn       3.13934000       3.36856000      -0.00613000       0.28045771      -0.44310785      -0.29764576
Zn       0.00000000       3.36856000      -5.24050000       0.12061838      -0.32070797      -0.23001997
Zn       3.13934000       3.36856000      -5.24068000      -0.13264600      -0.28940356      -0.23786259
Zn       1.56967000       4.36645000      -2.62331000       0.10409163      -1.21268437      -0.44054192
Zn       4.70900000       4.36645000      -2.62350000      -0.06861437       0.29197545       0.25712141
Zn       1.56967000       4.36645000      -7.85787000      -0.01504177       0.29725681       0.58053062
Zn       4.70900000       4.36645000      -7.85805000      -0.09458185       0.21898631       0.14504487
Zn       1.32749000       6.17621000     -10.46165000       0.79818987       1.12805316      -0.25212857
Zn       4.43970000       6.50457000     -10.26624000      -0.83716758      -0.43512211      -0.13780368
Zn       1.37511000       6.41411000      -5.05870000       0.41763772      -0.40062133       0.66000934
Zn       4.59397000       6.34488000      -5.15263000       0.80638478      -0.87057581      -0.35038472
Zn       3.12459000       7.32586000      -2.50758000      -1.73288669       0.93153555      -0.33446999
Zn       6.13439000       7.40844000      -2.42325000       0.00517579      -0.15420424      -0.59414194
Zn       2.89834000       7.31490000      -7.63308000       0.38160398      -0.62298996      -0.61788966
Zn       6.12811000       7.17944000      -7.90063000      -0.46959671      -0.23257673      -0.19406109
Zn       6.25032000       9.40335000      -0.08522000      -0.25261185       0.46275911       3.62156609
Zn       2.99519000       9.88606000      -0.13118000       0.33554126      -0.37352021      -0.17879168
Zn       0.06911000       9.42763000      -5.43901000      -0.22625714       0.40638935       0.02790820
Zn       3.26124000       9.23367000      -5.17151000      -0.74703929       0.04651919       2.01870238
Zn       1.27869000      10.15542000      -2.92886000      -0.50152819       0.03249902      -0.98217371
Zn       4.40246000      10.31984000      -2.99351000       0.80158839      -0.47570169       0.20753831
Zn       1.61500000       9.75541000      -7.98301000      -0.35460955       0.49191927      -0.83387351
Zn       4.45817000      10.28971000      -7.87385000       1.38136406      -0.56201062      -2.23864150
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.17818561 magmom=-0.0005888 free_energy=-277.18298265 stress="-0.012384109811871248 -0.0020784651621849454 -0.0005010614058262509 -0.0020784651621849454 0.021297312691382395 -0.0019642452767963895 -0.0005010614058262509 -0.0019642452767963895 0.008738933890452634" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00276009      -0.00472145       0.72168957
O        4.70901000       0.37493000      -1.99708000      -0.00108144       0.01288032       0.71932116
O        1.56967000       0.37493000      -7.23145000      -0.00668652      -0.01882216       0.72790079
O        4.70901000       0.37493000      -7.23163000       0.00322613      -0.00613595       0.72623130
O        3.13933000       1.37281000      -4.61426000       0.00349326      -0.16691590       0.11876921
O        6.27867000       1.37281000      -4.61445000      -0.01309708      -0.15758779       0.10955582
O        3.13933000       1.37281000      -9.84882000      -0.01399704      -0.17224315       0.09332727
O        6.27867000       1.37281000      -9.84900000       0.00277699      -0.17575390       0.10203552
O        0.00000000       3.36856000      -1.99680000       0.10981342      -0.48340488       0.02450070
O        3.13934000       3.36856000      -1.99698000      -0.09098596      -0.41489122       0.03548592
O        0.00000000       3.36856000      -7.23136000      -0.00684272      -0.50887381       0.01233922
O        3.13934000       3.36856000      -7.23154000      -0.15450044      -0.64680384       0.02656549
O        1.56967000       4.36645000      -4.61417000      -0.06410632       0.70791445       0.17060810
O        4.70900000       4.36645000      -4.61435000      -0.20916383       0.65555610       0.25687689
O        1.56967000       4.36645000      -9.84873000      -0.17919609       0.34738632       0.05177465
O        4.70900000       4.36645000      -9.84891000      -0.15595604       0.56775442       0.20829516
O        1.56373000       6.34884000      -2.06230000       0.28848862       0.27687770       0.61415564
O        4.79132000       6.15566000      -1.77983000      -0.87645066       1.80259989      -0.49940676
O        1.47447000       6.23218000      -7.03243000      -1.10109891       0.41564757      -0.88481976
O        4.49849000       6.15888000      -7.12321000       0.75267301       1.70155116      -0.12300498
O        3.05262000       7.57315000      -4.52757000      -0.75385211      -2.03368208       1.14319755
O        6.06254000       7.40465000      -4.53715000       0.34927298       0.61480190       0.32840000
O        2.77831000       7.23739000      -9.58013000       1.60494433       1.24266688      -0.24475152
O        6.21335000       7.40787000      -9.93523000      -1.75431175       0.58554360       0.66984683
O        6.01498000       9.53428000      -2.21582000      -1.08145334      -1.02093772       1.62336482
O        2.92872000       9.49950000      -1.92738000       1.10041159      -0.60590408      -1.93443266
O        6.23055000       9.24648000      -7.41063000      -1.05436793       0.44118602       1.08593200
O        3.13058000       9.26319000      -7.16171000       1.51516536      -1.34077981       1.73952515
O        1.52537000      10.40929000      -4.72559000       1.38160581      -0.25382417       0.43699709
O        4.79818000      10.31695000      -4.85824000      -1.20177004       0.95305750      -0.72715267
O        1.43580000      10.37799000      -9.73490000       0.58737276       0.02876626      -0.37926082
O        4.72371000      10.47187000      -9.87216000      -0.97013812      -0.58322421       1.10986528
Zn       1.56967000       0.37493000      -0.00603000       0.00057842       1.01132332      -1.38004066
Zn       4.70901000       0.37493000      -0.00622000       0.00094504       1.01913388      -1.37713651
Zn       1.56967000       0.37493000      -5.24059000       0.00529015       1.01570873      -1.39304812
Zn       4.70901000       0.37493000      -5.24077000      -0.00381242       1.01182861      -1.39053461
Zn       3.13933000       1.37281000      -2.62340000      -0.00768888      -0.15913342       0.66547907
Zn       6.27867000       1.37281000      -2.62359000       0.00999980      -0.14092602       0.67630098
Zn       3.13933000       1.37281000      -7.85796000      -0.00257624      -0.09007565       0.69454309
Zn       6.27867000       1.37281000      -7.85814000      -0.00101829      -0.12335819       0.68158339
Zn       0.00000000       3.36856000      -0.00594000      -0.16067791      -0.30847640      -0.24418582
Zn       3.13934000       3.36856000      -0.00613000       0.13649746      -0.34496820      -0.21047173
Zn       0.00000000       3.36856000      -5.24050000       0.06364503      -0.27818856      -0.27684182
Zn       3.13934000       3.36856000      -5.24068000      -0.07625397      -0.30552944      -0.30668353
Zn       1.56967000       4.36645000      -2.62331000      -0.02318865       0.19447987      -0.00930728
Zn       4.70900000       4.36645000      -2.62350000       0.03581022      -0.10000033       0.09717811
Zn       1.56967000       4.36645000      -7.85787000       0.02960554       0.08666454       0.26600902
Zn       4.70900000       4.36645000      -7.85805000      -0.00085444      -0.25142266      -0.04386343
Zn       1.38572000       6.31988000     -10.39443000      -0.09856139      -1.54492003      -1.18789664
Zn       4.37288000       6.45051000     -10.27685000       1.08638397      -0.78638390      -0.33162789
Zn       1.33397000       6.44385000      -5.13694000       0.40092160      -0.80671989       0.67913962
Zn       4.47627000       6.38833000      -5.08945000       0.68799449      -1.07302950      -0.62323665
Zn       3.20129000       7.40088000      -2.47715000       0.00030820      -0.60034194      -0.07938036
Zn       6.25131000       7.42645000      -2.46384000      -0.56329714      -0.13934328      -0.50201647
Zn       2.92484000       7.31632000      -7.65010000       0.89621268      -0.93882242      -0.18165976
Zn       6.10842000       7.38978000      -7.87060000      -0.26883391      -1.63198532       0.07249432
Zn       6.26722000       9.38791000      -0.02237000      -0.97474337       0.25342904      -0.18103180
Zn       3.02731000       9.72279000      -0.11673000       0.85151473       0.75416960       2.05145147
Zn       0.06756000       9.43244000      -5.39139000       0.20381913      -1.00432551      -0.15220107
Zn       3.19031000       9.26050000      -5.21144000      -0.75361948       1.98001092      -0.07578223
Zn       1.36559000      10.05524000      -2.84426000       0.23575741       0.59504469      -1.36224484
Zn       4.34786000      10.28740000      -3.11057000       0.48987228      -0.66200782       1.66678752
Zn       1.68490000       9.72207000      -8.00238000      -2.70810800       1.47254002      -1.93002495
Zn       4.46259000      10.29248000      -7.85568000       2.49512993       0.13594129      -2.37548240
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.81800744 magmom=0.0004906 free_energy=-276.8184679 stress="-0.010823010269205895 -0.0018953635014869394 0.0013043207614379891 -0.0018953635014869394 0.02140319200443547 -0.0010386388481746095 0.0013043207614379891 -0.0010386388481746095 -0.002155514588819545" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00678201       0.02307101       0.71084418
O        4.70901000       0.37493000      -1.99708000      -0.00416976       0.03895842       0.70606440
O        1.56967000       0.37493000      -7.23145000       0.00677511      -0.00109596       0.73624809
O        4.70901000       0.37493000      -7.23163000      -0.00660201      -0.00486335       0.73592156
O        3.13933000       1.37281000      -4.61426000      -0.00222864      -0.13161876       0.12335521
O        6.27867000       1.37281000      -4.61445000      -0.01179515      -0.13616369       0.12152986
O        3.13933000       1.37281000      -9.84882000      -0.00234598      -0.16552010       0.08883333
O        6.27867000       1.37281000      -9.84900000      -0.00879797      -0.17757567       0.08822826
O        0.00000000       3.36856000      -1.99680000       0.19772138      -0.30530404      -0.03290211
O        3.13934000       3.36856000      -1.99698000      -0.10405668      -0.20846140      -0.02012452
O        0.00000000       3.36856000      -7.23136000      -0.08467345      -0.50493732       0.09354439
O        3.13934000       3.36856000      -7.23154000      -0.03101623      -0.37952119       0.08090357
O        1.56967000       4.36645000      -4.61417000      -0.09986455       0.78033133       0.24318347
O        4.70900000       4.36645000      -4.61435000      -0.30314476       0.61931184       0.16812760
O        1.56967000       4.36645000      -9.84873000      -0.19243289       0.43958159      -0.13708740
O        4.70900000       4.36645000      -9.84891000      -0.10155073       0.26613015       0.20828081
O        1.68476000       6.65764000      -1.82131000      -0.59812284      -1.50379148       0.00532469
O        4.90558000       6.28579000      -1.81029000      -1.39611923      -0.15272490      -0.34388564
O        1.40416000       6.27023000      -7.29795000      -0.72150125       0.49915154       1.19844301
O        4.64224000       6.35722000      -7.16474000       0.02455825      -0.63775055       0.86345672
O        2.77088000       7.51518000      -4.39905000       1.50919719      -0.68548308      -0.63511140
O        6.10401000       7.37374000      -4.40330000      -0.79232125      -0.06396608      -2.01761651
O        2.98199000       7.22208000      -9.60418000      -1.16857961       1.86464145      -0.09809986
O        5.99326000       7.55143000      -9.77292000       0.82256505      -0.74621892      -0.39129300
O        5.89844000       9.28912000      -2.36030000       1.31313300       1.54699161       1.84611779
O        3.17542000       9.39432000      -1.98182000      -1.44173742       0.22083103       0.92478256
O        6.16797000       9.53688000      -7.08432000       1.12641374      -0.77024509      -3.38432099
O        3.24375000       9.10193000      -7.14025000      -1.06720252       1.03380973      -0.55479657
O        1.58466000      10.28982000      -4.56059000      -0.14730186       0.97520379      -1.21454062
O        4.69424000      10.34608000      -4.97609000      -0.12610427       0.79230008       0.72517453
O        1.52212000      10.29244000      -9.81196000      -0.50699875       0.61463727      -0.85127137
O        4.65475000      10.31778000      -9.66104000       0.23323421       0.44626306      -3.29375119
Zn       1.56967000       0.37493000      -0.00603000      -0.00433182       1.01646393      -1.37406673
Zn       4.70901000       0.37493000      -0.00622000       0.00580392       1.01673489      -1.36598333
Zn       1.56967000       0.37493000      -5.24059000       0.00116266       1.00346708      -1.41094768
Zn       4.70901000       0.37493000      -5.24077000       0.00115547       1.00185717      -1.41307853
Zn       3.13933000       1.37281000      -2.62340000      -0.00980666      -0.23966389       0.65183217
Zn       6.27867000       1.37281000      -2.62359000       0.01542421      -0.20912460       0.66415076
Zn       3.13933000       1.37281000      -7.85796000       0.00164072      -0.16615220       0.67217027
Zn       6.27867000       1.37281000      -7.85814000      -0.00297410      -0.12949532       0.68121990
Zn       0.00000000       3.36856000      -0.00594000      -0.00615252      -0.22786887      -0.14916064
Zn       3.13934000       3.36856000      -0.00613000      -0.02176816      -0.32161201      -0.11907531
Zn       0.00000000       3.36856000      -5.24050000       0.02100107      -0.32160915      -0.33293088
Zn       3.13934000       3.36856000      -5.24068000      -0.03427573      -0.39614727      -0.28498572
Zn       1.56967000       4.36645000      -2.62331000       0.02019936       0.39460470       0.11085690
Zn       4.70900000       4.36645000      -2.62350000       0.12846375       0.66339470       0.35668843
Zn       1.56967000       4.36645000      -7.85787000      -0.09679261       0.13943888       0.01686193
Zn       4.70900000       4.36645000      -7.85805000       0.08470719       0.53707325       0.22263529
Zn       1.43971000       6.40397000     -10.38057000      -0.99762299      -0.31338926       0.27791072
Zn       4.37336000       6.34908000     -10.31406000       2.44430971      -1.02937595      -1.16928656
Zn       1.31487000       6.43116000      -5.17640000       0.13467818      -0.86004795      -0.53915473
Zn       4.40276000       6.37369000      -5.06047000       0.62055272       0.21914555      -0.30575331
Zn       3.28004000       7.45038000      -2.45308000       0.83433887      -0.66608467      -0.16205408
Zn       0.06419000       7.43452000      -2.52635000      -0.14798420      -0.68946343       0.63873307
Zn       2.99906000       7.26802000      -7.67926000       0.27110146      -0.63454442      -0.08742969
Zn       6.07316000       7.51739000      -7.83303000       0.21207841      -0.49022426       0.37732965
Zn       6.23111000       9.38834000     -10.42137000      -0.88459570       0.02531730      -0.79312157
Zn       3.10798000       9.58503000      -0.01973000       0.77802903      -0.49258310      -0.41764407
Zn       0.07659000       9.39083000      -5.31863000      -0.32249008      -0.48669119       2.78177418
Zn       3.07696000       9.36684000      -5.23548000       0.07296224      -0.59537851      -0.20686613
Zn       1.44445000       9.97383000      -2.81323000      -0.89875442      -0.70096320       1.73313473
Zn       4.32863000      10.22062000      -3.15553000       1.58923485       0.13843267      -0.38799213
Zn       1.64168000       9.75102000      -8.09078000      -0.41056300      -0.13424026       1.63817395
Zn       4.59129000      10.29228000      -7.94389000       0.27955604      -0.63724293       3.00249628
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.49049529 magmom=0.00018 free_energy=-277.49361077 stress="-0.013147405521048034 -0.00043710871879425693 0.0005748848897446101 -0.00043710871879425693 0.023599597684255513 -0.0017944326004235751 0.0005748848897446101 -0.0017944326004235751 0.00872770678242567" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00013928       0.05743210       0.72008398
O        4.70901000       0.37493000      -1.99708000       0.00122939       0.06876305       0.71751797
O        1.56967000       0.37493000      -7.23145000       0.01312733       0.04379988       0.71091205
O        4.70901000       0.37493000      -7.23163000      -0.01638257       0.04435947       0.71221412
O        3.13933000       1.37281000      -4.61426000      -0.00841041      -0.13213106       0.11317978
O        6.27867000       1.37281000      -4.61445000      -0.00561146      -0.15085286       0.12834240
O        3.13933000       1.37281000      -9.84882000       0.01393247      -0.09245255       0.09801544
O        6.27867000       1.37281000      -9.84900000      -0.02542479      -0.09705421       0.08124353
O        0.00000000       3.36856000      -1.99680000       0.08364275      -0.16634180       0.05635260
O        3.13934000       3.36856000      -1.99698000      -0.05564591      -0.19827377       0.05623326
O        0.00000000       3.36856000      -7.23136000      -0.10045160      -0.45496549       0.01223625
O        3.13934000       3.36856000      -7.23154000      -0.03082996      -0.15351232       0.00150722
O        1.56967000       4.36645000      -4.61417000      -0.20310179       0.51736323       0.20624256
O        4.70900000       4.36645000      -4.61435000      -0.20374087       0.32065033       0.23772723
O        1.56967000       4.36645000      -9.84873000      -0.07174039       0.54348310       0.03924872
O        4.70900000       4.36645000      -9.84891000      -0.12539868      -0.04458095       0.30011113
O        1.69940000       6.64350000      -1.68366000      -0.42856797      -1.04552237      -2.11983941
O        4.75845000       6.38577000      -1.91286000       1.27806612      -1.68090951       0.19394394
O        1.22744000       6.38425000      -7.30432000       1.74425467      -0.56511261       0.67519415
O        4.74147000       6.42164000      -7.02916000      -1.23340900      -1.30624732      -0.18305436
O        2.80061000       7.27401000      -4.37202000       0.51904687       0.68241349      -0.44041045
O        6.00982000       7.36691000      -4.60733000       0.55269707       0.68296964       0.57414322
O        3.03672000       7.54196000      -9.67350000      -0.12748497      -1.37172053      -0.35575534
O        5.92873000       7.52508000      -9.70727000       0.94400732      -1.00183728      -0.81276497
O        6.02346000       9.32634000      -2.11158000      -0.05471644       0.24207288       0.11835129
O        3.15872000       9.34771000      -1.95381000       0.04012949       0.43943679      -0.28271478
O        0.03484000       9.61639000      -7.24782000      -0.97424345      -1.26386287       2.14975041
O        3.17805000       9.13026000      -7.18559000      -0.07954090       0.69865060      -0.42670963
O        1.58397000      10.38352000      -4.55587000      -1.27321201       0.12172658       0.58329400
O        4.55841000      10.54716000      -4.96955000       1.20921185      -0.59837286      -0.01343492
O        1.52255000      10.31928000     -10.01859000       0.00663424      -0.34449967       0.93656782
O        4.65967000      10.31214000      -9.86010000       0.50315195       1.93327442       1.68953001
Zn       1.56967000       0.37493000      -0.00603000      -0.00185091       0.97862401      -1.38667615
Zn       4.70901000       0.37493000      -0.00622000       0.00201322       0.96748291      -1.38076894
Zn       1.56967000       0.37493000      -5.24059000      -0.00439788       0.97977529      -1.39423720
Zn       4.70901000       0.37493000      -5.24077000       0.00556891       0.98202727      -1.39516038
Zn       3.13933000       1.37281000      -2.62340000      -0.00339098      -0.26821548       0.63507161
Zn       6.27867000       1.37281000      -2.62359000       0.00559562      -0.27816935       0.62800394
Zn       3.13933000       1.37281000      -7.85796000      -0.00569964      -0.27017833       0.66693292
Zn       6.27867000       1.37281000      -7.85814000       0.00256848      -0.17891520       0.69933988
Zn       0.00000000       3.36856000      -0.00594000       0.21455867      -0.38401182      -0.17915998
Zn       3.13934000       3.36856000      -0.00613000      -0.24297545      -0.47019574      -0.20039478
Zn       0.00000000       3.36856000      -5.24050000      -0.05690489      -0.31457319      -0.26170204
Zn       3.13934000       3.36856000      -5.24068000       0.03357933      -0.36791743      -0.15487933
Zn       1.56967000       4.36645000      -2.62331000       0.10838780       0.51925917       0.14539847
Zn       4.70900000       4.36645000      -2.62350000       0.02414036       0.65095937       0.08748602
Zn       1.56967000       4.36645000      -7.85787000      -0.30526093       0.64057715       0.07631410
Zn       4.70900000       4.36645000      -7.85805000       0.22746955       0.70811925       0.52597880
Zn       1.43352000       6.45854000     -10.34497000      -0.43877164       0.26648638       1.76881056
Zn       4.48558000       6.22081000     -10.39650000       0.25915131       1.48461555       0.16243332
Zn       1.30508000       6.37215000      -5.24042000      -0.00484226      -0.46590394      -0.40226999
Zn       4.36847000       6.36517000      -5.05382000       0.45469041      -0.28702053      -0.36657694
Zn       3.37898000       7.46156000      -2.44056000      -1.66291869       0.25458746      -0.49992029
Zn       0.13402000       7.41026000      -2.56359000      -0.48957787      -0.25511893      -0.04620976
Zn       3.08436000       7.18954000      -7.71298000      -0.45700992       0.01839904      -0.31583700
Zn       6.05279000       7.60840000      -7.78401000       0.10959050      -0.14517951      -0.02593504
Zn       6.15724000       9.38894000     -10.40277000       0.90593367      -0.32628773      -1.27017610
Zn       3.20165000       9.42998000     -10.40859000      -1.63969041      -0.73122710      -0.65161252
Zn       0.06603000       9.32712000      -5.14950000      -1.06111434       0.66434493      -0.41816275
Zn       2.98463000       9.44245000      -5.28024000       0.68947603      -0.75837246      -0.66876951
Zn       1.47677000       9.87130000      -2.71598000      -0.34060837       0.35534661       0.24260350
Zn       4.38922000      10.15719000      -3.19501000       0.94688132      -0.23560113       1.28014181
Zn       1.57722000       9.78407000      -8.12256000       2.12494344       0.76359896      -1.78436699
Zn       4.72715000      10.26462000      -7.93905000      -1.29089207      -0.22546099      -0.59295847
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.36116132 magmom=-0.0005155 free_energy=-277.36153472 stress="-0.007740423714214268 0.00035503329821151265 -0.00020130763725596863 0.00035503329821151265 0.023322419360570914 -0.001236884163876073 -0.00020130763725596863 -0.001236884163876073 0.010351124604301803" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00245901       0.02532311       0.73750744
O        4.70901000       0.37493000      -1.99708000      -0.00010686       0.03814245       0.73479870
O        1.56967000       0.37493000      -7.23145000       0.00411493       0.04833174       0.71018551
O        4.70901000       0.37493000      -7.23163000      -0.00726457       0.05542121       0.70758775
O        3.13933000       1.37281000      -4.61426000      -0.01079870      -0.12246411       0.09268924
O        6.27867000       1.37281000      -4.61445000      -0.00367041      -0.13944835       0.09691413
O        3.13933000       1.37281000      -9.84882000       0.01771301      -0.07402127       0.11487417
O        6.27867000       1.37281000      -9.84900000      -0.02340595      -0.08731899       0.10912341
O        0.00000000       3.36856000      -1.99680000       0.06842285      -0.46784081       0.10320634
O        3.13934000       3.36856000      -1.99698000      -0.01875378      -0.44230436       0.09116709
O        0.00000000       3.36856000      -7.23136000      -0.00723041      -0.38136583      -0.04105984
O        3.13934000       3.36856000      -7.23154000      -0.12059492      -0.31279397      -0.03424986
O        1.56967000       4.36645000      -4.61417000      -0.25991406       0.41260934      -0.01916892
O        4.70900000       4.36645000      -4.61435000      -0.06399741       0.13156084       0.16635499
O        1.56967000       4.36645000      -9.84873000      -0.02508162       0.78226105       0.20672687
O        4.70900000       4.36645000      -9.84891000      -0.14773979      -0.29037674       0.44870618
O        1.63016000       6.38341000      -1.91137000       0.49856665      -0.27621521       0.55131667
O        4.80419000       6.19179000      -1.98676000       0.17157725       1.20432348       0.15749067
O        1.37534000       6.41053000      -7.19782000       0.12032205      -0.25408828      -1.28049575
O        4.61524000       6.21909000      -6.97401000       0.68888481       0.25909428      -1.58440299
O        2.91031000       7.22229000      -4.42768000      -1.17581284       1.59147520       0.17818366
O        6.01620000       7.46448000      -4.72254000       0.51171472      -1.22392941       1.33835460
O        3.03706000       7.52210000      -9.78703000       0.57056186      -2.33810617       0.63377925
O        6.06653000       7.32244000      -9.78932000      -0.74130248       0.98656446       0.84435281
O        6.12214000       9.43693000      -1.84682000      -1.36005177      -1.15781282      -2.07366764
O        3.15547000       9.37504000      -1.93448000       1.32654051      -0.45591625      -0.10742194
O        0.05050000       9.43373000      -7.07384000       0.04616495       0.13260225      -0.18739991
O        3.11055000       9.30744000      -7.30231000       0.96563209      -0.74649543       0.71810276
O        1.35962000      10.49887000      -4.45780000       1.51987976      -1.11275258       0.43584708
O        4.66021000      10.61333000      -4.93687000      -0.61137716      -1.27421076       0.31139711
O        1.51560000      10.28807000     -10.03563000       0.37621930      -0.47902444       0.28398659
O        4.72951000      10.62975000      -9.81800000      -0.65271158      -1.29948309       0.64625158
Zn       1.56967000       0.37493000      -0.00603000       0.00086110       0.97926725      -1.42304336
Zn       4.70901000       0.37493000      -0.00622000      -0.00007952       0.96755456      -1.41995452
Zn       1.56967000       0.37493000      -5.24059000      -0.00413913       0.98754717      -1.39018727
Zn       4.70901000       0.37493000      -5.24077000       0.00594908       0.99310111      -1.38671787
Zn       3.13933000       1.37281000      -2.62340000       0.00021859      -0.19143142       0.67807776
Zn       6.27867000       1.37281000      -2.62359000       0.00308755      -0.18600843       0.67548486
Zn       3.13933000       1.37281000      -7.85796000      -0.01329469      -0.25343745       0.67610081
Zn       6.27867000       1.37281000      -7.85814000       0.01081801      -0.21783531       0.69008474
Zn       0.00000000       3.36856000      -0.00594000       0.26860592      -0.48127512      -0.33746324
Zn       3.13934000       3.36856000      -0.00613000      -0.28283365      -0.51273794      -0.33068629
Zn       0.00000000       3.36856000      -5.24050000      -0.10696188      -0.39843686      -0.18971844
Zn       3.13934000       3.36856000      -5.24068000       0.07086119      -0.38985176      -0.16330406
Zn       1.56967000       4.36645000      -2.62331000       0.07904227       0.76062732       0.30365633
Zn       4.70900000       4.36645000      -2.62350000      -0.02285829      -0.38548311      -0.24103214
Zn       1.56967000       4.36645000      -7.85787000      -0.20608539       0.37453565       0.07017186
Zn       4.70900000       4.36645000      -7.85805000       0.14789866       0.26095150       0.46453420
Zn       1.40669000       6.51640000     -10.23720000       0.95966486      -1.12968416      -1.13117967
Zn       4.61767000       6.16609000      -0.00653000      -0.24346275       1.12529604      -0.03510065
Zn       1.29758000       6.28708000      -5.31590000       0.31196223       0.14372807       1.33272456
Zn       4.37431000       6.33549000      -5.06521000       1.29754012      -0.81952652      -0.02357365
Zn       3.39916000       7.47080000      -2.45364000      -1.17748797      -0.94270427      -0.40113042
Zn       0.17267000       7.36829000      -2.60013000      -1.01530242      -0.03887948      -0.32469743
Zn       3.14070000       7.11382000      -7.76067000      -0.65406898       1.03501031      -0.44159401
Zn       6.04378000       7.67166000      -7.73511000       0.11901372      -2.13282846      -0.14206468
Zn       6.11873000       9.37560000     -10.44409000      -0.08631343       0.47955817       0.86985536
Zn       3.23221000       9.27395000     -10.37219000       0.25504358       2.53129393      -0.28840314
Zn       6.27746000       9.30186000      -4.99891000      -0.49679671       1.33502954      -1.04248476
Zn       2.92913000       9.47817000      -5.35424000      -0.04952741       0.82822066       0.49449708
Zn       1.48413000       9.79269000      -2.60992000      -0.07612798       1.40115292      -1.10466765
Zn       4.50602000      10.08873000      -3.17366000       0.39734460       0.22493481       1.15919056
Zn       1.59845000       9.85642000      -8.22988000      -0.56650401       0.70165949      -0.25487590
Zn       4.79580000      10.22406000      -7.94221000      -0.58502670       0.21891123      -0.43353671
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.87553238 magmom=-0.0003802 free_energy=-276.87808399 stress="-0.006733254086939178 -0.0006167414111351887 0.00024353418651507514 -0.0006167414111351887 0.021148458097635475 -0.0007564617809707088 0.00024353418651507514 -0.0007564617809707088 0.004998410865589383" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00577217       0.00277422       0.71230267
O        4.70901000       0.37493000      -1.99708000      -0.00435936      -0.01033476       0.71596781
O        1.56967000       0.37493000      -7.23145000      -0.00194857       0.00284064       0.74062368
O        4.70901000       0.37493000      -7.23163000      -0.00252138       0.02762934       0.73600091
O        3.13933000       1.37281000      -4.61426000      -0.00374800      -0.08525338       0.08891283
O        6.27867000       1.37281000      -4.61445000      -0.01478970      -0.09979235       0.08319815
O        3.13933000       1.37281000      -9.84882000       0.00780138      -0.13606525       0.11856613
O        6.27867000       1.37281000      -9.84900000      -0.01242182      -0.18354583       0.12324857
O        0.00000000       3.36856000      -1.99680000      -0.03004896      -0.71783405      -0.03282007
O        3.13934000       3.36856000      -1.99698000       0.16976163      -0.60253281      -0.04483190
O        0.00000000       3.36856000      -7.23136000       0.05362493      -0.46436007       0.09692156
O        3.13934000       3.36856000      -7.23154000      -0.12123492      -0.52858475       0.08972660
O        1.56967000       4.36645000      -4.61417000      -0.14261488       0.14271601      -0.28933453
O        4.70900000       4.36645000      -4.61435000      -0.15694306       0.15922267       0.10679354
O        1.56967000       4.36645000      -9.84873000      -0.19731034       0.60942002       0.18671688
O        4.70900000       4.36645000      -9.84891000       0.07035688      -0.42470536       0.14015749
O        1.64220000       6.12681000      -2.05303000       0.38705985       2.89091638       1.30139795
O        4.93242000       6.20660000      -2.01772000      -1.02578877       0.93504976      -0.10207897
O        1.54924000       6.35931000      -7.29342000      -1.73801779      -0.35054127       0.37621675
O        4.62656000       6.10251000      -7.19392000       1.15070576       2.03469423       1.37403713
O        2.83931000       7.49144000      -4.48554000       0.95082711      -0.48262827      -0.58627025
O        6.14366000       7.35447000      -4.55698000      -0.51264709      -0.28223706      -0.70882015
O        3.18013000       7.07235000      -9.79899000       0.14265319       1.97292165      -0.36277338
O        6.06993000       7.33377000      -9.71319000       0.14883862       1.38352852       0.19329618
O        5.98049000       9.30237000      -1.95905000       1.58630963      -0.80721090       0.62171423
O        3.35553000       9.31732000      -1.91493000      -1.76910424      -0.35688596       0.88723611
O        6.27569000       9.27636000      -6.88827000       0.61902214       1.25870705      -1.72069266
O        3.19366000       9.35471000      -7.31041000      -0.98600789      -0.48517602      -0.20522611
O        1.43168000      10.38121000      -4.27998000       0.53232377      -0.21851051      -1.15668327
O        4.63652000      10.42317000      -4.85507000      -1.24693037       0.36478668      -0.20224485
O        1.57121000      10.15968000     -10.08945000      -0.43667537      -0.04978648      -1.34827352
O        4.65584000      10.73751000      -9.65038000       0.10257121      -1.41226872      -1.79849936
Zn       1.56967000       0.37493000      -0.00603000      -0.00853854       1.00924201      -1.39979946
Zn       4.70901000       0.37493000      -0.00622000       0.00548776       1.00183615      -1.40437598
Zn       1.56967000       0.37493000      -5.24059000      -0.00069379       0.99069812      -1.40898170
Zn       4.70901000       0.37493000      -5.24077000      -0.00103736       0.98792127      -1.40123360
Zn       3.13933000       1.37281000      -2.62340000       0.00800047      -0.13959400       0.72631139
Zn       6.27867000       1.37281000      -2.62359000      -0.00557958      -0.11359702       0.73780953
Zn       3.13933000       1.37281000      -7.85796000      -0.01551415      -0.18053116       0.66161957
Zn       6.27867000       1.37281000      -7.85814000       0.01153954      -0.18347659       0.65383222
Zn       0.00000000       3.36856000      -0.00594000       0.19497164      -0.41346590      -0.28484644
Zn       3.13934000       3.36856000      -0.00613000      -0.19751768      -0.31986052      -0.27905226
Zn       0.00000000       3.36856000      -5.24050000      -0.00691109      -0.59868413      -0.30937047
Zn       3.13934000       3.36856000      -5.24068000      -0.04278382      -0.58013974      -0.32357989
Zn       1.56967000       4.36645000      -2.62331000      -0.03656912      -0.82336029       0.01652773
Zn       4.70900000       4.36645000      -2.62350000      -0.01636444      -0.44499419       0.07469112
Zn       1.56967000       4.36645000      -7.85787000      -0.08767058       0.11792048      -0.10079503
Zn       4.70900000       4.36645000      -7.85805000       0.18128926      -1.11212229      -0.36652744
Zn       1.42506000       6.50951000     -10.17951000       0.17807742      -1.65604502      -1.16219699
Zn       4.74061000       6.17218000      -0.08933000      -0.16076611      -0.15839034       0.07866411
Zn       1.30934000       6.20598000      -5.33212000       0.73579280       0.76307021       0.56922821
Zn       4.44064000       6.26751000      -5.08227000      -0.12630890       0.86682089      -0.21671158
Zn       3.34095000       7.43065000      -2.49585000      -0.77055428      -1.48231484      -0.59210092
Zn       0.16211000       7.31435000      -2.65288000       0.32020109      -0.65340736       0.53439501
Zn       3.16745000       7.09375000      -7.83534000       0.16148820       1.21114041      -0.09770927
Zn       6.04040000       7.61350000      -7.69438000       0.31369668      -2.33009656      -0.22239731
Zn       6.08309000       9.38058000     -10.45858000      -0.54795174       0.36115744       0.14545155
Zn       3.27136000       9.22952000     -10.35339000       0.64231267       0.31676176      -0.30878262
Zn       6.18030000       9.33946000      -4.90108000       0.95602527      -0.35915232      -1.11151032
Zn       2.87220000       9.55213000      -5.40170000       0.10416018      -0.12761817       1.02959745
Zn       1.49463000       9.78260000      -2.54920000       0.84059150       0.13776133       0.72853875
Zn       4.65242000      10.03003000      -3.08357000      -0.60113049       0.77169250       0.30440474
Zn       1.62526000       9.96356000      -8.33437000      -0.00990009      -0.55896897       2.91171334
Zn       4.83418000      10.18589000      -7.95692000       0.45764154      -0.38715650       1.68270039
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.45981974 magmom=0.000504 free_energy=-276.46001414 stress="-0.013885466996074146 -0.0014747589119233266 0.0016689853011741063 -0.0014747589119233266 0.018644397379287986 -0.0004065364464466913 0.0016689853011741063 -0.0004065364464466913 0.009299447624295281" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00003268       0.03193219       0.70476121
O        4.70901000       0.37493000      -1.99708000       0.00427786       0.03221423       0.70766247
O        1.56967000       0.37493000      -7.23145000       0.01128148       0.01554817       0.73845673
O        4.70901000       0.37493000      -7.23163000      -0.01045505       0.00595058       0.73802600
O        3.13933000       1.37281000      -4.61426000      -0.00567376      -0.09337986       0.10430583
O        6.27867000       1.37281000      -4.61445000      -0.00435311      -0.06516913       0.11776747
O        3.13933000       1.37281000      -9.84882000       0.00233382      -0.12877035       0.10378484
O        6.27867000       1.37281000      -9.84900000       0.00090256      -0.17890966       0.09113590
O        0.00000000       3.36856000      -1.99680000      -0.00017183      -0.31791636      -0.06354728
O        3.13934000       3.36856000      -1.99698000       0.11604429      -0.36559844      -0.05615145
O        0.00000000       3.36856000      -7.23136000      -0.06638845      -0.60619951       0.14615980
O        3.13934000       3.36856000      -7.23154000       0.05132470      -0.36767847       0.08329671
O        1.56967000       4.36645000      -4.61417000       0.08684775      -0.28774913       0.17793100
O        4.70900000       4.36645000      -4.61435000      -0.22316676      -0.28804024       0.22209990
O        1.56967000       4.36645000      -9.84873000      -0.26843985       0.23240122      -0.04869069
O        4.70900000       4.36645000      -9.84891000       0.30655845      -0.19132785       0.03211385
O        1.73364000       6.35006000      -1.92463000      -1.01858643      -1.20001443       0.73065201
O        4.83626000       6.41309000      -2.05606000      -0.32656609      -1.94235469      -0.10878266
O        1.43352000       6.25283000      -7.36797000       0.83657548       0.55036395       0.54961365
O        4.82834000       6.30268000      -7.17448000      -3.20679558      -2.49953852       1.44356754
O        2.94350000       7.67105000      -4.66071000       0.49143959      -2.42242318       0.15632177
O        6.17561000       7.13092000      -4.54493000      -0.29549248       1.06421472      -1.11378525
O        3.32682000       6.97530000      -9.84791000      -1.35544091       1.59061678       0.23580046
O        6.06113000       7.63608000      -9.60358000       0.96437221      -1.69975939      -1.11282634
O        6.11525000       8.98522000      -2.03515000      -0.00301798       1.62768162       0.72290408
O        3.27625000       9.17959000      -1.77813000       0.49585902       0.19157898      -1.70268124
O        0.09144000       9.37436000      -7.04308000       0.77798015       0.07461487      -0.02220614
O        3.11943000       9.28929000      -7.34721000       0.24353133       0.02117190      -0.18370994
O        1.58546000      10.19969000      -4.27233000      -3.04710366       0.84836135       0.73181190
O        4.41235000      10.26776000      -4.76714000       2.18842935       0.95545057       0.73457359
O        1.55054000      10.01797000     -10.36735000       0.05436657       0.60462130       2.00393229
O        4.59374000      10.50858000      -9.76945000       0.45937627       0.28946063       0.88504538
Zn       1.56967000       0.37493000      -0.00603000      -0.01289795       1.00379814      -1.38237503
Zn       4.70901000       0.37493000      -0.00622000       0.01280573       1.00009778      -1.38508941
Zn       1.56967000       0.37493000      -5.24059000       0.00359511       0.98073287      -1.41834328
Zn       4.70901000       0.37493000      -5.24077000      -0.00208328       0.98066687      -1.41928099
Zn       3.13933000       1.37281000      -2.62340000       0.00821355      -0.21115877       0.69036620
Zn       6.27867000       1.37281000      -2.62359000      -0.00331964      -0.23682767       0.68744392
Zn       3.13933000       1.37281000      -7.85796000       0.00103667      -0.21453089       0.66719518
Zn       6.27867000       1.37281000      -7.85814000      -0.00036578      -0.14767171       0.67709560
Zn       0.00000000       3.36856000      -0.00594000       0.12837242      -0.47588866      -0.11825669
Zn       3.13934000       3.36856000      -0.00613000      -0.11374647      -0.25002112      -0.20772481
Zn       0.00000000       3.36856000      -5.24050000      -0.06157293      -0.59615402      -0.37844452
Zn       3.13934000       3.36856000      -5.24068000       0.01548954      -0.60268837      -0.29809269
Zn       1.56967000       4.36645000      -2.62331000       0.12866737       0.72393283       0.48479555
Zn       4.70900000       4.36645000      -2.62350000       0.00615880       0.42795315       0.18466536
Zn       1.56967000       4.36645000      -7.85787000      -0.09990031      -0.15411811      -0.09215782
Zn       4.70900000       4.36645000      -7.85805000       0.15886197       0.37318781       0.07367314
Zn       1.47134000       6.40747000     -10.18859000      -0.03355979       0.16943236      -0.73141771
Zn       4.87466000       6.18101000      -0.17561000       0.19212167       0.50224171       0.99498219
Zn       1.36620000       6.16404000      -5.31262000       1.08526015       1.41722526      -0.32227276
Zn       4.51328000       6.24024000      -5.11409000      -0.66778709       1.45685974      -0.30189474
Zn       3.22831000       7.30930000      -2.58065000      -0.12031686       1.02910102      -1.08863682
Zn       0.16830000       7.22147000      -2.67904000       0.70616704      -0.57836788       0.24034328
Zn       3.19289000       7.13859000      -7.92320000      -0.44283020       0.33495937       0.66299681
Zn       6.06812000       7.42756000      -7.65989000       2.81538337       2.11651329      -0.73064908
Zn       6.01543000       9.40735000     -10.45676000       0.47074384      -0.15543580      -0.58931346
Zn       3.34547000       9.20756000     -10.34553000      -0.79869248      -0.75135969       0.02100180
Zn       6.12143000       9.37607000      -4.86629000       1.26552008      -0.38290707      -1.66228949
Zn       2.81577000       9.62101000      -5.41189000       0.44649637      -1.88117536      -1.43376453
Zn       1.55327000       9.78798000      -2.44761000       0.87266911       0.01470634       0.63282012
Zn       4.77387000      10.00255000      -2.95479000      -1.65174345      -0.51550192       0.99832305
Zn       1.64503000      10.05102000      -8.31053000      -0.65527833      -0.71200390      -0.80864349
Zn       4.89098000      10.12670000      -7.90062000      -0.91328450      -0.14695141      -0.39639829
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.23961897 magmom=0.0003414 free_energy=-277.239739 stress="-0.014184109900850202 0.0009286270881028701 -0.00018424611005283745 0.0009286270881028701 0.017560136057878494 -0.0005592293186456663 -0.00018424611005283745 -0.0005592293186456663 0.008897021030604219" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00550909       0.03289532       0.72548682
O        4.70901000       0.37493000      -1.99708000       0.00653707       0.03832903       0.72249643
O        1.56967000       0.37493000      -7.23145000      -0.00022984       0.00674083       0.72369502
O        4.70901000       0.37493000      -7.23163000      -0.00261750       0.00839275       0.72328882
O        3.13933000       1.37281000      -4.61426000      -0.01995861      -0.14213412       0.11953844
O        6.27867000       1.37281000      -4.61445000       0.01487282      -0.11016136       0.12980166
O        3.13933000       1.37281000      -9.84882000       0.00251789      -0.09932386       0.08677619
O        6.27867000       1.37281000      -9.84900000       0.00384397      -0.12301907       0.07846255
O        0.00000000       3.36856000      -1.99680000       0.12371778      -0.30817132       0.03013418
O        3.13934000       3.36856000      -1.99698000      -0.11962613      -0.39451450       0.02163242
O        0.00000000       3.36856000      -7.23136000      -0.02446264      -0.55030824       0.04817682
O        3.13934000       3.36856000      -7.23154000      -0.10112989      -0.51704433       0.00738209
O        1.56967000       4.36645000      -4.61417000       0.06137233      -0.07523659       0.42561619
O        4.70900000       4.36645000      -4.61435000      -0.08791812      -0.45370749       0.24766265
O        1.56967000       4.36645000      -9.84873000      -0.12452464      -0.12915216       0.12520280
O        4.70900000       4.36645000      -9.84891000       0.27994582       0.37991686      -0.07206699
O        1.64580000       6.41622000      -1.65213000      -0.04123552      -1.30883057      -2.17628063
O        4.67961000       6.25664000      -2.11770000       0.89802132      -0.11183632       0.10061324
O        1.45296000       6.24054000      -7.32051000       1.06459142       0.10229158       0.23106998
O        4.58010000       6.20627000      -6.97896000       0.59703427       0.15773011      -3.25437120
O        3.12304000       7.39948000      -4.79794000      -2.11221045       0.49972297       1.37974344
O        6.18296000       7.15576000      -4.74693000       0.92643604       1.32773309       1.22661277
O        3.22536000       7.23609000      -9.87230000       0.58307140      -0.45956515      -0.17433448
O        6.24941000       7.59014000      -9.68846000      -0.34061246      -1.91687481       0.12639797
O        0.01277000       8.94230000      -1.93412000      -1.36171131       0.53412187      -0.16009286
O        3.28841000       9.07011000      -1.90551000       1.24630413      -0.05257066       0.13137765
O        0.30298000       9.50675000      -7.21330000      -1.54978575      -0.86932375       1.61470107
O        3.09778000       9.22661000      -7.40652000       0.97931351       0.43091569       0.81148015
O        1.29313000      10.16285000      -4.23250000       2.64280681       0.63950290       0.43782315
O        4.49601000      10.30122000      -4.58857000      -0.66372282       0.04935175      -0.56858547
O        1.54305000      10.00674000     -10.25486000       0.55082218       0.75423783       0.70469327
O        4.61873000      10.37497000      -9.73387000      -0.21254026       1.29966487       0.99582304
Zn       1.56967000       0.37493000      -0.00603000      -0.00657539       0.99282678      -1.39077267
Zn       4.70901000       0.37493000      -0.00622000       0.00499143       0.99395869      -1.38765471
Zn       1.56967000       0.37493000      -5.24059000       0.00477385       0.98506120      -1.41321928
Zn       4.70901000       0.37493000      -5.24077000      -0.00529978       0.99782203      -1.41485026
Zn       3.13933000       1.37281000      -2.62340000      -0.00010565      -0.20835040       0.65854501
Zn       6.27867000       1.37281000      -2.62359000      -0.00045491      -0.25677430       0.64968534
Zn       3.13933000       1.37281000      -7.85796000      -0.00622977      -0.16873838       0.70936291
Zn       6.27867000       1.37281000      -7.85814000       0.00122396      -0.15539181       0.70612080
Zn       0.00000000       3.36856000      -0.00594000       0.06123438      -0.60155730      -0.15432592
Zn       3.13934000       3.36856000      -0.00613000      -0.03061372      -0.34682785      -0.26163360
Zn       0.00000000       3.36856000      -5.24050000      -0.25227917      -0.45471016      -0.30927309
Zn       3.13934000       3.36856000      -5.24068000       0.22754911      -0.49278367      -0.28572213
Zn       1.56967000       4.36645000      -2.62331000       0.12759093       0.31833115       0.45814733
Zn       4.70900000       4.36645000      -2.62350000      -0.08158722      -0.27159813      -0.21802592
Zn       1.56967000       4.36645000      -7.85787000      -0.01181424      -0.28038877       0.05459157
Zn       4.70900000       4.36645000      -7.85805000       0.01060833       0.36326878       0.25466668
Zn       1.51536000       6.30645000     -10.23700000       0.06514216       0.79817210       0.64919050
Zn       5.01607000       6.21577000      -0.21082000      -0.96415338       0.91522363       1.29843027
Zn       1.48515000       6.19739000      -5.30585000       0.81813246       0.86275229      -0.21182199
Zn       4.54772000       6.27984000      -5.15191000       0.31446147      -0.73565775       1.22881956
Zn       3.10107000       7.22474000      -2.72784000       0.13222932       0.54753797      -0.45981649
Zn       0.20177000       7.09775000      -2.69084000      -1.12351606       0.32285419      -0.70644795
Zn       3.19764000       7.20644000      -7.97533000      -0.30437872       0.01008169       0.95755372
Zn       6.20033000       7.30129000      -7.65470000      -0.63803638       0.59970088      -0.57093614
Zn       5.98086000       9.42247000      -0.02154000       1.79159209      -0.77121508      -0.45360505
Zn       3.36990000       9.13855000     -10.34850000      -1.65389617      -0.47635945      -0.62874400
Zn       6.12424000       9.38359000      -4.92238000      -0.89253914      -1.29224347      -1.72013040
Zn       2.77828000       9.60458000      -5.45967000       0.33291670      -0.45087042       1.15525379
Zn       1.65409000       9.79741000      -2.30814000      -0.38171648       0.68937907      -0.80468958
Zn       4.80848000       9.95217000      -2.77587000      -0.42098400      -0.65846831       0.11366433
Zn       1.63762000      10.10385000      -8.32461000       0.48392415      -0.08871249      -1.74973298
Zn       4.90544000      10.05196000      -7.84937000      -0.81560385      -0.32609588      -0.32258682
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.56330738 magmom=0.0003345 free_energy=-276.56416235 stress="-0.011427013646509452 0.00021815676590354602 -0.0014147287637165853 0.00021815676590354602 0.013074379221399758 0.0007166173660845869 -0.0014147287637165853 0.0007166173660845869 0.004757008454033235" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00305116       0.00693622       0.72507260
O        4.70901000       0.37493000      -1.99708000       0.00284985       0.01494361       0.72337365
O        1.56967000       0.37493000      -7.23145000      -0.01498342       0.00467408       0.73252094
O        4.70901000       0.37493000      -7.23163000       0.00960857       0.02503158       0.72776837
O        3.13933000       1.37281000      -4.61426000      -0.00090697      -0.10511371       0.09971479
O        6.27867000       1.37281000      -4.61445000      -0.00189484      -0.09823866       0.09406378
O        3.13933000       1.37281000      -9.84882000      -0.01109391      -0.13766984       0.10703612
O        6.27867000       1.37281000      -9.84900000       0.02078199      -0.11840987       0.11512631
O        0.00000000       3.36856000      -1.99680000       0.07825355      -0.60422633       0.01342970
O        3.13934000       3.36856000      -1.99698000      -0.08747542      -0.60182300      -0.01417328
O        0.00000000       3.36856000      -7.23136000       0.05941987      -0.35758709       0.03708120
O        3.13934000       3.36856000      -7.23154000      -0.18320743      -0.68104574       0.06218180
O        1.56967000       4.36645000      -4.61417000      -0.12059337       0.25866646       0.11680472
O        4.70900000       4.36645000      -4.61435000       0.03795516       0.12620128      -0.09307440
O        1.56967000       4.36645000      -9.84873000       0.06368452      -0.41529159       0.35206616
O        4.70900000       4.36645000      -9.84891000       0.21724948       0.38568233      -0.26073739
O        1.53492000       6.18727000      -1.78591000       1.14412002      -0.05157908      -0.55294161
O        4.70978000       6.14520000      -2.13389000       0.06659921       2.01593770       0.54906925
O        1.65535000       6.27050000      -7.24304000      -0.88490652      -0.05070521      -0.45369934
O        4.42869000       6.11457000      -7.22581000       2.41074594       1.35793657       1.24179844
O        2.97349000       7.21874000      -4.67121000       2.08182487       1.86680668      -0.69353330
O        0.04015000       7.41257000      -4.71318000      -0.79464560      -1.27603812       0.29398871
O        3.21776000       7.32115000      -9.90370000       0.40001242      -1.94831113       0.21858858
O        0.07626000       7.21550000      -9.72039000      -0.45774853       1.96448795       1.36556901
O        6.25535000       9.04431000      -1.86132000       1.25940138      -0.91278038      -0.23239905
O        3.42127000       8.93667000      -1.98579000      -1.93070551      -0.57187779       1.58294455
O        0.27303000       9.46055000      -7.08437000       0.20496395      -0.63599576      -0.23600222
O        3.22331000       9.24365000      -7.30505000      -1.36848037      -0.09064618       0.27442492
O        1.38864000      10.22394000      -4.12318000       0.67031927      -0.64581223      -0.68963241
O        4.52372000      10.34765000      -4.50290000      -0.25193651      -0.75262496      -0.16184650
O        1.61945000      10.14113000     -10.11992000      -0.27380971       0.02184025      -2.52465451
O        4.64360000      10.48543000      -9.57124000       0.21598169      -1.02439654      -1.69056970
Zn       1.56967000       0.37493000      -0.00603000       0.00123740       0.98953798      -1.40845613
Zn       4.70901000       0.37493000      -0.00622000      -0.00355942       1.00081164      -1.40885853
Zn       1.56967000       0.37493000      -5.24059000       0.00377680       0.98920615      -1.40678545
Zn       4.70901000       0.37493000      -5.24077000      -0.00441388       0.99068872      -1.40332849
Zn       3.13933000       1.37281000      -2.62340000      -0.00326522      -0.15653359       0.70830441
Zn       6.27867000       1.37281000      -2.62359000       0.00161216      -0.17268497       0.70753766
Zn       3.13933000       1.37281000      -7.85796000      -0.00766447      -0.14591088       0.69609055
Zn       6.27867000       1.37281000      -7.85814000       0.00261041      -0.21962217       0.66796918
Zn       0.00000000       3.36856000      -0.00594000      -0.13318355      -0.58062247      -0.26395340
Zn       3.13934000       3.36856000      -0.00613000       0.16352502      -0.38093073      -0.30493108
Zn       0.00000000       3.36856000      -5.24050000      -0.06006262      -0.50011437      -0.25449282
Zn       3.13934000       3.36856000      -5.24068000       0.06380053      -0.55295982      -0.33847622
Zn       1.56967000       4.36645000      -2.62331000       0.10049988      -0.35386618       0.21264464
Zn       4.70900000       4.36645000      -2.62350000      -0.09191797      -1.54459543      -0.20127153
Zn       1.56967000       4.36645000      -7.85787000       0.10104766      -0.29175955       0.12826482
Zn       4.70900000       4.36645000      -7.85805000       0.08412632      -0.79686394      -0.36239568
Zn       1.57052000       6.25008000     -10.26030000       1.52853483      -0.02507523      -0.71319269
Zn       5.08688000       6.28352000      -0.18203000      -2.43189544      -0.88816550      -0.35394330
Zn       1.62148000       6.26392000      -5.31390000      -2.20492273      -1.39564402      -0.56470251
Zn       4.59628000       6.29260000      -5.15411000       0.85762563      -0.05885285      -0.65902122
Zn       2.99933000       7.18102000      -2.87780000       0.72872479      -0.18030978       2.95241482
Zn       0.17543000       6.99785000      -2.74015000      -1.58895162       1.22063740      -0.66089311
Zn       3.18219000       7.27506000      -7.97886000      -0.35873505       0.69405950       0.06324684
Zn       0.03055000       7.22852000      -7.68357000      -0.75207395       0.15103815      -0.25014112
Zn       6.03131000       9.40845000      -0.06101000       0.25056413       0.39868138       1.84763650
Zn       3.31289000       9.07136000     -10.38352000       0.11653749       2.06352671      -0.51038865
Zn       6.10739000       9.34380000      -5.05256000       0.36058670       1.06947489       0.29251591
Zn       2.76306000       9.56171000      -5.45382000       0.36982856       0.64748893       2.10249335
Zn       1.73466000       9.83242000      -2.22175000      -0.32810735       0.15205602      -1.35672306
Zn       4.82066000       9.88884000      -2.62931000       0.10972950       1.42069100      -2.95136568
Zn       1.64246000      10.13682000      -8.38073000       0.03345009      -0.73499333       2.93097946
Zn       4.87919000       9.96929000      -7.81480000       0.53260290       0.22263485       0.23386266
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.95266 magmom=-0.0006379 free_energy=-276.95561142 stress="-0.010344076667230822 -0.00017112293141757475 0.0023641588079775333 -0.00017112293141757475 0.016343493151788225 -0.0016800169001692127 0.0023641588079775333 -0.0016800169001692127 0.005125101205071835" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00301739       0.01984185       0.71224244
O        4.70901000       0.37493000      -1.99708000       0.00455744      -0.00705240       0.71982995
O        1.56967000       0.37493000      -7.23145000      -0.00403916       0.02097087       0.73381380
O        4.70901000       0.37493000      -7.23163000       0.00358780       0.02222701       0.73278657
O        3.13933000       1.37281000      -4.61426000       0.00732042      -0.09300681       0.08412349
O        6.27867000       1.37281000      -4.61445000      -0.00714458      -0.08649126       0.08771980
O        3.13933000       1.37281000      -9.84882000      -0.01944519      -0.13383519       0.12394857
O        6.27867000       1.37281000      -9.84900000       0.02970820      -0.14448565       0.12313480
O        0.00000000       3.36856000      -1.99680000      -0.09684351      -0.57654899      -0.01828710
O        3.13934000       3.36856000      -1.99698000       0.17624793      -0.60960848      -0.02058927
O        0.00000000       3.36856000      -7.23136000       0.08870442      -0.34212809       0.06973419
O        3.13934000       3.36856000      -7.23154000       0.01866937      -0.41432635       0.06208465
O        1.56967000       4.36645000      -4.61417000      -0.02318265       0.33450916      -0.31354552
O        4.70900000       4.36645000      -4.61435000       0.00557506       0.39542922       0.01789166
O        1.56967000       4.36645000      -9.84873000      -0.07202854      -0.78969712       0.28671050
O        4.70900000       4.36645000      -9.84891000       0.23474067       0.12558377      -0.17515019
O        1.63519000       6.05516000      -2.06526000      -0.63018975       2.38237142       1.89342805
O        4.74670000       6.38377000      -2.04975000      -0.76967108      -1.46317264      -0.30766512
O        1.70783000       6.27785000      -7.25422000       0.19184242      -0.47586559      -0.11268026
O        4.76976000       6.31062000      -7.28884000      -1.18258013      -0.38844690       1.26281818
O        3.10701000       7.43165000      -4.72599000       0.41503068      -0.42233002      -0.48674261
O        0.03315000       7.42003000      -4.62635000      -0.01464156      -0.80309968      -1.34369896
O        3.31789000       7.06191000      -9.89301000       0.13952146       1.41262067       0.44730912
O        0.09637000       7.19455000      -9.55530000       0.52688554       0.85232330      -2.53932695
O        0.10847000       8.98179000      -1.85951000      -0.95065755      -0.05829488      -0.27904951
O        3.25751000       8.74618000      -1.77961000       1.08585126       0.92625898      -1.42825915
O        0.23354000       9.27437000      -7.02080000       0.38452931       0.37566310      -1.72942069
O        3.11150000       9.27199000      -7.17939000      -0.04700450       0.40226567      -1.30344827
O        1.66473000      10.19494000      -4.11498000      -2.43332274       0.52657314       0.79011336
O        4.49783000      10.24326000      -4.46638000       0.82866099      -0.22776288      -0.08264105
O        1.64885000      10.28362000     -10.35898000      -0.16292482      -0.18966479       1.96643988
O        4.69792000      10.38054000      -9.69601000      -0.47881702      -0.75670509       0.93422381
Zn       1.56967000       0.37493000      -0.00603000      -0.00266331       0.99226918      -1.40163122
Zn       4.70901000       0.37493000      -0.00622000      -0.00073380       1.00599093      -1.41137635
Zn       1.56967000       0.37493000      -5.24059000       0.00128292       0.99045050      -1.40011964
Zn       4.70901000       0.37493000      -5.24077000      -0.00379878       0.98419683      -1.39729525
Zn       3.13933000       1.37281000      -2.62340000       0.01075609      -0.15006369       0.72366333
Zn       6.27867000       1.37281000      -2.62359000      -0.01127502      -0.17740147       0.71712181
Zn       3.13933000       1.37281000      -7.85796000       0.00359323      -0.20628002       0.65652958
Zn       6.27867000       1.37281000      -7.85814000      -0.00290161      -0.22397007       0.64673783
Zn       0.00000000       3.36856000      -0.00594000      -0.20245410      -0.49731391      -0.22511576
Zn       3.13934000       3.36856000      -0.00613000       0.24122221      -0.39931350      -0.28557236
Zn       0.00000000       3.36856000      -5.24050000       0.07049909      -0.51642970      -0.26290297
Zn       3.13934000       3.36856000      -5.24068000      -0.06362417      -0.55341333      -0.27572338
Zn       1.56967000       4.36645000      -2.62331000      -0.04572039      -2.63928621      -0.58996424
Zn       4.70900000       4.36645000      -2.62350000      -0.09905963       0.23421298       0.35474318
Zn       1.56967000       4.36645000      -7.85787000       0.06047644      -0.17100757       0.08500887
Zn       4.70900000       4.36645000      -7.85805000      -0.05433468       0.36700347      -0.15531778
Zn       1.68733000       6.20547000     -10.30880000      -0.56729717       0.60127400      -0.97566661
Zn       5.02991000       6.31228000      -0.15742000      -0.74527947      -0.36513437       0.69243412
Zn       1.65990000       6.27253000      -5.34026000      -0.43800061       0.08364150       0.72985855
Zn       4.69847000       6.29431000      -5.18562000       0.01069777       0.44203143      -0.64651365
Zn       2.94401000       7.12951000      -2.86546000       1.44789570       0.53676011       0.65473519
Zn       0.07320000       6.96776000      -2.81568000       0.35847874       1.09158466       0.87497262
Zn       3.15543000       7.36794000      -7.96991000       0.80542405      -0.48945010       0.42225619
Zn       0.08726000       7.17184000      -7.72029000       0.03643296       0.85163971       0.95821696
Zn       6.10429000       9.40651000      -0.01064000       0.78027765      -0.48915435       0.20700054
Zn       3.25830000       9.09896000     -10.43570000       0.37152222       0.01472501       1.45440369
Zn       6.09902000       9.34789000      -5.16212000       0.49443061       0.73104187       1.87213470
Zn       2.77453000       9.54641000      -5.33364000       1.62815785      -0.60317333       0.47032614
Zn       1.78981000       9.87934000      -2.21495000      -0.54122501       0.32907150      -1.17029442
Zn       4.83147000       9.87821000      -2.63212000      -0.37383378      -1.00874712      -0.83153980
Zn       1.65543000      10.13037000      -8.32598000      -0.09867185      -0.69558116      -0.44450584
Zn       4.87156000       9.89859000      -7.77867000      -0.31619695       0.11571086      -0.95445217
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.05021965 magmom=0.0004598 free_energy=-277.05042765 stress="-0.013727878502569648 0.0012189597854853431 0.0005590841536264165 0.0012189597854853431 0.017077620447574566 -0.0004035738267589631 0.0005590841536264165 -0.0004035738267589631 0.005599051729715516" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00356548       0.02209204       0.71713397
O        4.70901000       0.37493000      -1.99708000       0.00291435       0.01711485       0.71940242
O        1.56967000       0.37493000      -7.23145000      -0.00407942       0.02778386       0.72803641
O        4.70901000       0.37493000      -7.23163000       0.00939567       0.01761990       0.73168074
O        3.13933000       1.37281000      -4.61426000      -0.00282375      -0.12842600       0.10825102
O        6.27867000       1.37281000      -4.61445000       0.00866531      -0.10596921       0.10464056
O        3.13933000       1.37281000      -9.84882000      -0.00441220      -0.13649519       0.10330649
O        6.27867000       1.37281000      -9.84900000       0.01777521      -0.14855402       0.10810975
O        0.00000000       3.36856000      -1.99680000      -0.02574761      -0.40719477      -0.00174886
O        3.13934000       3.36856000      -1.99698000       0.00764563      -0.42975761       0.01631536
O        0.00000000       3.36856000      -7.23136000       0.03349598      -0.34488247       0.04271628
O        3.13934000       3.36856000      -7.23154000       0.15576378      -0.49543926       0.05496593
O        1.56967000       4.36645000      -4.61417000       0.13216081       0.40175925      -0.00140908
O        4.70900000       4.36645000      -4.61435000      -0.02402053       0.27214450       0.11413169
O        1.56967000       4.36645000      -9.84873000      -0.05037506      -0.57951062       0.09555768
O        4.70900000       4.36645000      -9.84891000       0.26488334       0.19785044       0.01490363
O        1.56522000       6.26457000      -1.95563000      -0.80368151      -1.17581155       0.05202929
O        4.64276000       6.36130000      -2.02459000       0.19828399      -1.53295781      -0.48135069
O        1.78167000       6.19208000      -7.29670000       0.10944675       0.41702764       0.31903682
O        4.86362000       6.43954000      -7.05704000      -1.13166935      -1.02140262      -3.27502624
O        3.38605000       7.61116000      -4.96941000      -1.93632035      -1.67119565       1.64717787
O        0.05904000       7.23523000      -4.77429000       1.68826133       1.23846518       0.70921068
O        3.41090000       7.06082000      -9.76924000      -1.24373093       1.35335755      -0.05303262
O        0.23384000       7.41126000      -9.78393000      -0.09648393      -0.87260534       0.09747897
O        0.09934000       8.89847000      -1.92437000      -0.54242304       0.81387803       0.23781997
O        3.27464000       8.76340000      -1.81757000       0.57099419       1.53089072      -0.57564353
O        0.26122000       9.14710000      -7.27115000      -0.52232368       0.78967232       1.16014665
O        2.98336000       9.37291000      -7.25891000       1.90301442      -0.23051776       1.15341617
O        1.48495000      10.24407000      -4.05428000      -0.58278195       0.05745723      -1.97611053
O        4.61438000      10.08953000      -4.47424000      -0.84758435       1.29110219      -0.60965626
O        1.64118000      10.39483000     -10.25079000       0.07064950      -0.36003874       0.99776030
O        4.65538000      10.08869000      -9.66572000       0.24338835       0.59866036       0.48817354
Zn       1.56967000       0.37493000      -0.00603000      -0.00225712       0.99883636      -1.39176609
Zn       4.70901000       0.37493000      -0.00622000      -0.00119283       1.00345363      -1.39365831
Zn       1.56967000       0.37493000      -5.24059000       0.00482548       0.99277332      -1.39999855
Zn       4.70901000       0.37493000      -5.24077000      -0.00833196       0.99482726      -1.40423116
Zn       3.13933000       1.37281000      -2.62340000       0.00242141      -0.19566758       0.68268463
Zn       6.27867000       1.37281000      -2.62359000      -0.00605159      -0.21119843       0.68284944
Zn       3.13933000       1.37281000      -7.85796000       0.00947686      -0.17360586       0.68046210
Zn       6.27867000       1.37281000      -7.85814000      -0.00650975      -0.21215825       0.66426495
Zn       0.00000000       3.36856000      -0.00594000      -0.08259283      -0.44202508      -0.18853328
Zn       3.13934000       3.36856000      -0.00613000       0.12578319      -0.47409145      -0.20963826
Zn       0.00000000       3.36856000      -5.24050000      -0.06176856      -0.45456430      -0.24592202
Zn       3.13934000       3.36856000      -5.24068000       0.06699984      -0.46208483      -0.26979522
Zn       1.56967000       4.36645000      -2.62331000       0.01225046      -0.08014529       0.12770227
Zn       4.70900000       4.36645000      -2.62350000      -0.08995333       0.24500037       0.14870864
Zn       1.56967000       4.36645000      -7.85787000       0.02820883      -0.51017184      -0.12410242
Zn       4.70900000       4.36645000      -7.85805000      -0.03322568       0.76469753       0.13495127
Zn       1.80090000       6.19202000     -10.42510000      -0.87427029       1.06706360      -0.13216306
Zn       4.91724000       6.31387000      -0.10237000       1.36144528      -0.07518636       0.35764112
Zn       1.66319000       6.27560000      -5.34068000       0.87398597       0.41654907       0.30006899
Zn       4.80976000       6.31199000      -5.25821000      -1.41686637      -1.03199357       1.37519809
Zn       2.98456000       7.11115000      -2.78680000       1.21244378       0.79792889      -1.32665981
Zn       6.24180000       7.00697000      -2.85810000       0.39539439       1.25916875       0.75307377
Zn       3.16742000       7.45216000      -7.93282000       0.78522823      -0.70214909       1.27941305
Zn       0.17052000       7.16426000      -7.74365000      -0.03280784       0.48146689      -1.25294567
Zn       6.23554000       9.37445000     -10.40132000       0.48153953      -0.95055999      -0.83470967
Zn       3.21407000       9.14037000     -10.42021000      -0.27398509      -0.43376506       0.37890289
Zn       6.13099000       9.39536000      -5.19409000       2.16925654      -0.67365990       0.02409652
Zn       2.86925000       9.50539000      -5.15464000       0.04775644       0.02967528       0.01852115
Zn       1.81521000       9.94500000      -2.26844000      -1.04394983      -0.57940918       0.26002801
Zn       4.82255000       9.81434000      -2.68920000       0.35920707      -1.22380435       0.93882980
Zn       1.65812000      10.08607000      -8.28277000      -0.88354031       0.57202529      -1.76975858
Zn       4.84739000       9.82608000      -7.79004000      -0.71363539      -0.14334329      -0.41093898
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.47978222 magmom=-0.0001041 free_energy=-276.4805464 stress="-0.014875591486349071 0.0010454204350851554 -0.00233790536659415 0.0010454204350851554 0.012937261492213132 -0.00021373128627292978 -0.00233790536659415 -0.00021373128627292978 0.004984130548611236" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00097284      -0.00206698       0.72582704
O        4.70901000       0.37493000      -1.99708000      -0.00515771       0.01802875       0.72268724
O        1.56967000       0.37493000      -7.23145000      -0.01352074       0.01873142       0.72826785
O        4.70901000       0.37493000      -7.23163000       0.01869756       0.00611722       0.72956550
O        3.13933000       1.37281000      -4.61426000       0.00836219      -0.11890481       0.10915567
O        6.27867000       1.37281000      -4.61445000       0.00309124      -0.10429475       0.09019737
O        3.13933000       1.37281000      -9.84882000       0.01150631      -0.14104353       0.09964090
O        6.27867000       1.37281000      -9.84900000       0.00224902      -0.11356896       0.11990407
O        0.00000000       3.36856000      -1.99680000      -0.03189082      -0.61862318      -0.02085444
O        3.13934000       3.36856000      -1.99698000      -0.19035459      -0.56649937       0.01473941
O        0.00000000       3.36856000      -7.23136000       0.04541413      -0.30074148       0.02544477
O        3.13934000       3.36856000      -7.23154000       0.09219753      -0.67733867       0.07434236
O        1.56967000       4.36645000      -4.61417000       0.15821690       0.40582609       0.03967198
O        4.70900000       4.36645000      -4.61435000       0.13730277       0.46879423      -0.20401558
O        1.56967000       4.36645000      -9.84873000       0.14931727       0.06996085       0.00304410
O        4.70900000       4.36645000      -9.84891000       0.16469463       0.49108985      -0.13248982
O        1.31347000       6.27607000      -1.85919000       1.55283990      -0.54767658      -2.43054697
O        4.55270000       6.07632000      -2.07184000       0.37026454       2.83923341       0.94928979
O        1.86810000       6.18152000      -7.28348000      -1.12122781       0.64883454       0.03676966
O        4.63277000       6.29804000      -7.29768000       2.21231427       0.02624564       0.22450292
O        3.29875000       7.44301000      -4.86621000      -0.34023961      -0.54923542       1.49902645
O        0.27754000       7.28696000      -4.82927000      -2.28310500       0.94778810       1.10152868
O        3.29209000       7.33526000      -9.71480000       0.09748518      -0.77917624      -1.37623506
O        0.35283000       7.43551000     -10.07276000      -1.23594999      -1.76658921       1.96457482
O        0.00951000       8.96680000      -1.93477000       1.64478424       0.08995274       0.69541934
O        3.35086000       9.04385000      -1.99573000      -2.24086961      -1.06683048       1.71019714
O        0.21438000       9.15995000      -7.32759000       0.42195061      -0.22986750       1.34974794
O        3.12863000       9.45563000      -7.15527000      -1.85332714      -0.57737925       1.03362429
O        1.16979000      10.34182000      -4.22779000       3.37611624       0.33061327       1.18008873
O        4.62809000      10.17384000      -4.58110000       0.43257678       0.46359383       0.53774321
O        1.64497000      10.46057000      -9.98784000       0.23535623       0.32416768      -2.79836339
O        4.66631000       9.90542000      -9.59193000       1.36900579       0.86434384      -1.88075444
Zn       1.56967000       0.37493000      -0.00603000       0.00338034       0.99750198      -1.41037429
Zn       4.70901000       0.37493000      -0.00622000      -0.00617561       0.99385143      -1.40561433
Zn       1.56967000       0.37493000      -5.24059000       0.00443676       0.99239248      -1.40451765
Zn       4.70901000       0.37493000      -5.24077000      -0.00779343       0.99152162      -1.40610680
Zn       3.13933000       1.37281000      -2.62340000      -0.01133427      -0.17964438       0.69830650
Zn       6.27867000       1.37281000      -2.62359000       0.00181446      -0.15795976       0.70836214
Zn       3.13933000       1.37281000      -7.85796000       0.00194183      -0.13515795       0.70076126
Zn       6.27867000       1.37281000      -7.85814000      -0.00064802      -0.23572034       0.66736297
Zn       0.00000000       3.36856000      -0.00594000       0.04702886      -0.42278508      -0.30539541
Zn       3.13934000       3.36856000      -0.00613000      -0.00064381      -0.53877774      -0.24667161
Zn       0.00000000       3.36856000      -5.24050000       0.00353739      -0.51695021      -0.23136356
Zn       3.13934000       3.36856000      -5.24068000       0.01001402      -0.49810640      -0.33765114
Zn       1.56967000       4.36645000      -2.62331000      -0.09889460       0.17217887       0.20803767
Zn       4.70900000       4.36645000      -2.62350000       0.23143575      -2.31884466      -0.51361719
Zn       1.56967000       4.36645000      -7.85787000       0.09472994      -0.53372553      -0.21020741
Zn       4.70900000       4.36645000      -7.85805000      -0.19468932       0.28797606       0.06914738
Zn       1.87665000       6.23255000      -0.07673000      -0.44658996       0.14483262       1.22674583
Zn       4.85807000       6.31361000      -0.01701000       0.67536636       0.33245250       0.24140463
Zn       1.72668000       6.28990000      -5.32511000       1.39469083      -1.10728836      -0.14352080
Zn       4.87286000       6.29261000      -5.28776000      -0.25479224      -0.10350761      -0.53067715
Zn       3.09877000       7.14499000      -2.77342000      -0.85647406       0.10479909      -0.25318377
Zn       6.14864000       7.11557000      -2.85662000       0.36270241       0.46854073       0.50843660
Zn       3.22347000       7.50609000      -7.81847000       0.00190268      -0.00815272       0.78361152
Zn       0.27938000       7.19651000      -7.82650000      -0.97457319      -0.12458271      -0.82034312
Zn       0.11948000       9.29634000     -10.36128000      -1.23729555       0.35741233      -0.68015303
Zn       3.15477000       9.16544000     -10.37187000      -0.16640779       0.28359660      -0.79312718
Zn       6.26426000       9.41400000      -5.22092000      -0.57757883      -1.07505821      -1.13671705
Zn       2.98157000       9.45304000      -4.97677000      -1.60910701       0.25272477      -0.86804069
Zn       1.77609000       9.98912000      -2.33951000      -2.06521197      -0.23857341      -1.53265413
Zn       4.83759000       9.69596000      -2.73066000       1.31330674       1.71041862      -2.05298935
Zn       1.63019000      10.05309000      -8.29292000       0.51990850      -0.33255376       2.85880050
Zn       4.79143000       9.74455000      -7.81341000       0.65488530       0.58370407       0.69020713
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.74206665 magmom=-1e-05 free_energy=-277.74276412 stress="-0.010156531376593659 0.0006216069234006888 -0.00237285264972954 0.0006216069234006888 0.01627318919245086 -0.0005385491829041674 -0.00237285264972954 -0.0005385491829041674 0.007050277998913615" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00123786       0.01388993       0.71050549
O        4.70901000       0.37493000      -1.99708000      -0.00518345       0.00326692       0.71259964
O        1.56967000       0.37493000      -7.23145000      -0.00519433       0.02973573       0.73963632
O        4.70901000       0.37493000      -7.23163000       0.00720582       0.04012223       0.73839406
O        3.13933000       1.37281000      -4.61426000       0.01836712      -0.07206060       0.08426145
O        6.27867000       1.37281000      -4.61445000      -0.00673995      -0.07491346       0.07339422
O        3.13933000       1.37281000      -9.84882000       0.00541525      -0.17214687       0.12727594
O        6.27867000       1.37281000      -9.84900000       0.00666627      -0.14090394       0.13829977
O        0.00000000       3.36856000      -1.99680000      -0.14597981      -0.61296587      -0.06658446
O        3.13934000       3.36856000      -1.99698000      -0.01550272      -0.52143276      -0.07622887
O        0.00000000       3.36856000      -7.23136000       0.09140447      -0.28679251       0.09395128
O        3.13934000       3.36856000      -7.23154000       0.05914917      -0.42736211       0.12432159
O        1.56967000       4.36645000      -4.61417000       0.03119812       0.21427590      -0.39901195
O        4.70900000       4.36645000      -4.61435000       0.17193123       0.67581799      -0.27928910
O        1.56967000       4.36645000      -9.84873000       0.27456021       0.31367114      -0.05567219
O        4.70900000       4.36645000      -9.84891000      -0.02195444       0.08875062      -0.20026824
O        1.40297000       6.19824000      -2.17410000       0.81839154       1.06652346       0.83029070
O        4.58084000       6.24084000      -1.95932000       0.96291097      -0.19132258       0.29684047
O        1.76801000       6.29078000      -7.25053000       0.73022724      -0.44503418       0.28630208
O        4.80189000       6.24784000      -7.58121000       0.31144482       1.63866907       1.82912983
O        3.18267000       7.22201000      -4.53598000       1.62737168       1.19053350      -2.79374800
O        0.12097000       7.47833000      -4.69279000      -0.34318399      -1.18788855      -0.72964791
O        3.21134000       7.40903000      -9.87503000       0.64469654      -0.91638950       1.35514891
O        0.22780000       7.15535000      -9.94275000       0.35858022       0.87304273       0.59813467
O        0.15168000       9.06386000      -1.84130000      -1.28510468      -0.51720105      -0.41428650
O        3.17136000       9.14097000      -1.88871000       1.45528208      -0.62981570      -0.45731470
O        0.21821000       9.14931000      -7.14434000      -0.14491416       0.01747912      -1.33685304
O        3.03390000       9.41221000      -6.89996000       0.41516522      -0.44026134      -1.31168563
O        1.45558000      10.44039000      -4.27541000       0.08612218      -0.43129404      -0.85153378
O        4.68462000      10.33983000      -4.58635000       0.53687901      -0.83509928       0.16595415
O        1.69084000      10.53148000     -10.11111000      -0.10218008      -0.61190265       1.49321652
O        4.88219000       9.91816000      -9.76683000      -1.40229637       0.37131118       1.77565800
Zn       1.56967000       0.37493000      -0.00603000       0.00408683       0.99941967      -1.40548174
Zn       4.70901000       0.37493000      -0.00622000      -0.00618018       0.99855993      -1.40838029
Zn       1.56967000       0.37493000      -5.24059000      -0.00299483       0.98647564      -1.40087419
Zn       4.70901000       0.37493000      -5.24077000       0.00049920       0.97797079      -1.39708725
Zn       3.13933000       1.37281000      -2.62340000      -0.00246685      -0.17427329       0.73226970
Zn       6.27867000       1.37281000      -2.62359000      -0.00418023      -0.14270640       0.73990488
Zn       3.13933000       1.37281000      -7.85796000       0.00012158      -0.21039034       0.64201656
Zn       6.27867000       1.37281000      -7.85814000       0.00245624      -0.24995264       0.63345980
Zn       0.00000000       3.36856000      -0.00594000      -0.01180408      -0.29741431      -0.28040802
Zn       3.13934000       3.36856000      -0.00613000       0.06101353      -0.44738688      -0.20500176
Zn       0.00000000       3.36856000      -5.24050000       0.15719148      -0.61251186      -0.23803280
Zn       3.13934000       3.36856000      -5.24068000      -0.11303061      -0.62540051      -0.28609536
Zn       1.56967000       4.36645000      -2.62331000      -0.00669962      -0.56189563       0.00933179
Zn       4.70900000       4.36645000      -2.62350000       0.03788301      -0.12428292       0.33557228
Zn       1.56967000       4.36645000      -7.85787000       0.13390609      -0.06035036      -0.22580373
Zn       4.70900000       4.36645000      -7.85805000      -0.16552701      -0.66801400      -0.25427891
Zn       1.90770000       6.27409000      -0.13636000      -1.58817317      -0.71420456      -0.58409200
Zn       4.84319000       6.32704000     -10.40090000      -0.22788722      -0.23352924      -0.10788959
Zn       1.82629000       6.25260000      -5.31542000      -1.71958373      -0.66658405       0.27254354
Zn       4.90888000       6.26527000      -5.31501000      -0.19619724       0.23749461      -0.32653956
Zn       3.15176000       7.18157000      -2.76154000      -1.35798114       0.39828630       2.95265615
Zn       6.08968000       7.23409000      -2.82204000       0.90217720      -0.33355005       1.29194668
Zn       3.27774000       7.54021000      -7.67898000      -0.00096268      -0.98883174      -0.72238073
Zn       0.31732000       7.22050000      -7.94569000      -1.51259762       0.26204352      -0.68003708
Zn       0.20943000       9.23162000     -10.36385000       0.02537423      -0.67712048      -0.47657257
Zn       3.10050000       9.21008000     -10.37094000       1.14322871       1.24183597      -0.65074880
Zn       0.09831000       9.39048000      -5.27866000      -0.24796374       0.99244474       1.52012682
Zn       3.00707000       9.42434000      -4.85928000       0.00433374       0.39319798      -0.51893993
Zn       1.64286000      10.01831000      -2.46926000      -0.12709157       0.55079128      -0.45547716
Zn       4.89531000       9.65513000      -2.83577000      -0.43018020       0.69277642       0.41959360
Zn       1.62332000      10.02256000      -8.21273000       0.23053916       0.41440705      -0.14268257
Zn       4.75925000       9.69984000      -7.81535000      -0.11728228       0.62039282      -0.98380848
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.70961009 magmom=-6.51e-05 free_energy=-277.70966236 stress="-0.011891953104699805 -0.0006265055655966292 0.00018279957165631363 -0.0006265055655966292 0.01813332559770679 -0.000146270253202786 0.00018279957165631363 -0.000146270253202786 0.0031830498921233542" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00214664       0.03809497       0.70663408
O        4.70901000       0.37493000      -1.99708000       0.00011116       0.03685650       0.70697626
O        1.56967000       0.37493000      -7.23145000       0.00025602       0.03681629       0.73741654
O        4.70901000       0.37493000      -7.23163000       0.00554857       0.03879462       0.73970398
O        3.13933000       1.37281000      -4.61426000       0.00543573      -0.09211237       0.10251633
O        6.27867000       1.37281000      -4.61445000       0.00526714      -0.09190311       0.09835381
O        3.13933000       1.37281000      -9.84882000       0.00687434      -0.19185484       0.11358064
O        6.27867000       1.37281000      -9.84900000       0.00345736      -0.15744249       0.11793461
O        0.00000000       3.36856000      -1.99680000      -0.01221838      -0.34179782      -0.06998796
O        3.13934000       3.36856000      -1.99698000       0.08406386      -0.33425193      -0.05262404
O        0.00000000       3.36856000      -7.23136000       0.04608535      -0.28926411       0.09550799
O        3.13934000       3.36856000      -7.23154000       0.16397814      -0.34481977       0.11656480
O        1.56967000       4.36645000      -4.61417000      -0.01622182      -0.15145604      -0.08685806
O        4.70900000       4.36645000      -4.61435000       0.13393323       0.38992025      -0.03206894
O        1.56967000       4.36645000      -9.84873000       0.21632392       0.25498925      -0.25291587
O        4.70900000       4.36645000      -9.84891000      -0.01791811      -0.12647356       0.10445150
O        1.62464000       6.29131000      -2.29288000      -1.78250836      -0.64916593       1.52639338
O        4.75659000       6.40346000      -1.80890000      -0.67807770      -1.49429370      -0.76249863
O        1.78409000       6.30865000      -7.18930000       0.06594874      -0.50651552      -0.45850095
O        4.98184000       6.43995000      -7.42613000      -1.51228185      -1.30921446       1.24500670
O        3.36897000       7.25963000      -4.66394000      -0.85584046       0.66578096       0.32409205
O        6.20812000       7.44899000      -4.67887000       1.78547456       0.19882405       0.42665207
O        3.24317000       7.30739000      -9.76840000      -0.53437498       0.58887097       0.39635363
O        0.19280000       7.07409000      -9.80791000       1.07693367       1.04998173      -3.05787449
O        0.09393000       9.06576000      -1.82885000       0.14828680       0.30121016      -0.15005336
O        3.22639000       9.10445000      -1.88959000      -0.12012091       0.63289474      -0.94461723
O        0.19766000       9.14515000      -7.20253000      -0.24004070       0.20041562       0.02324661
O        3.00516000       9.29946000      -6.91322000       0.77968004       0.57411350      -0.50966029
O        1.70857000      10.51541000      -4.39382000      -2.12293000       0.60078663       0.17033500
O        4.84387000      10.33539000      -4.57694000      -0.24261286      -0.22156032      -0.74002563
O        1.69435000      10.48748000      -9.98268000      -0.56874022      -0.37150251       0.66078698
O        4.86358000       9.99306000      -9.64625000      -0.02726386      -0.28769860      -0.98791491
Zn       1.56967000       0.37493000      -0.00603000       0.00280547       1.00203843      -1.38431334
Zn       4.70901000       0.37493000      -0.00622000      -0.00453052       0.99919108      -1.38551110
Zn       1.56967000       0.37493000      -5.24059000      -0.00277758       0.98320366      -1.40267270
Zn       4.70901000       0.37493000      -5.24077000       0.00080322       0.98117324      -1.40481529
Zn       3.13933000       1.37281000      -2.62340000       0.00139841      -0.22828006       0.69814533
Zn       6.27867000       1.37281000      -2.62359000      -0.00104957      -0.21626877       0.69875849
Zn       3.13933000       1.37281000      -7.85796000       0.00861811      -0.22007584       0.64373134
Zn       6.27867000       1.37281000      -7.85814000      -0.00359707      -0.23189926       0.64295903
Zn       0.00000000       3.36856000      -0.00594000       0.00589901      -0.28791091      -0.15731785
Zn       3.13934000       3.36856000      -0.00613000       0.03126891      -0.40351187      -0.10813276
Zn       0.00000000       3.36856000      -5.24050000       0.06184026      -0.55568415      -0.24703683
Zn       3.13934000       3.36856000      -5.24068000      -0.00537648      -0.59977651      -0.26254090
Zn       1.56967000       4.36645000      -2.62331000      -0.08820814      -0.16031446       0.01722943
Zn       4.70900000       4.36645000      -2.62350000       0.03352971       0.56126873       0.38841829
Zn       1.56967000       4.36645000      -7.85787000       0.12544724       0.50170181      -0.10727105
Zn       4.70900000       4.36645000      -7.85805000       0.01807930       0.58729842      -0.09508964
Zn       1.85703000       6.27604000      -0.20471000      -0.74325190      -0.22362217       0.25715488
Zn       4.82079000       6.32595000     -10.33436000      -0.46941466      -0.39982861       0.03319805
Zn       1.83348000       6.19152000      -5.28866000      -0.67634350       0.75069584       0.81308058
Zn       4.92510000       6.25232000      -5.36124000      -0.39299270      -0.23118805      -0.59210303
Zn       3.13995000       7.23375000      -2.64173000       1.46325196       0.88157907      -0.47130917
Zn       6.09180000       7.31611000      -2.73842000       1.55675681      -0.72550033      -0.38730241
Zn       3.32079000       7.51743000      -7.59894000      -0.19806207      -1.35586008      -0.83605456
Zn       0.29032000       7.25557000      -8.05132000       0.78296863       0.46266185       2.71969100
Zn       0.26503000       9.15233000     -10.38317000      -1.20957404       0.21611116       0.67940541
Zn       3.11729000       9.29909000     -10.40232000       1.73890798      -0.37923762      -0.05937902
Zn       0.17228000       9.40526000      -5.26862000      -0.05415856       0.20020765       0.31482702
Zn       3.04270000       9.40125000      -4.80477000       2.36475793      -1.32012674      -1.69435430
Zn       1.51853000      10.06167000      -2.60167000       0.96239677      -0.28831342       0.32717679
Zn       4.92354000       9.66163000      -2.90585000      -1.07842499       0.43844516       1.29846842
Zn       1.63182000      10.01483000      -8.13853000       0.24589045       0.28541612       0.02928221
Zn       4.73045000       9.69516000      -7.85712000      -0.27551347       0.32938348       0.72677107
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.19211814 magmom=-2.92e-05 free_energy=-277.19253572 stress="-0.011130569943715411 -0.00017858820075475167 -0.0002585458835325929 -0.00017858820075475167 0.014847666057018026 0.0014927573146122893 -0.0002585458835325929 0.0014927573146122893 0.0014439753644918498" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00660060       0.02547791       0.71283011
O        4.70901000       0.37493000      -1.99708000      -0.00363132       0.03865307       0.70730797
O        1.56967000       0.37493000      -7.23145000      -0.00110791       0.04463152       0.73134608
O        4.70901000       0.37493000      -7.23163000       0.00950034       0.02939730       0.73734912
O        3.13933000       1.37281000      -4.61426000      -0.00256058      -0.07800433       0.10550775
O        6.27867000       1.37281000      -4.61445000       0.01680796      -0.07536565       0.09343908
O        3.13933000       1.37281000      -9.84882000       0.02184876      -0.14388483       0.10259110
O        6.27867000       1.37281000      -9.84900000      -0.01157724      -0.13738764       0.11550405
O        0.00000000       3.36856000      -1.99680000       0.08155702      -0.44232366      -0.04483287
O        3.13934000       3.36856000      -1.99698000      -0.02490212      -0.34741355      -0.02960489
O        0.00000000       3.36856000      -7.23136000      -0.01390798      -0.32381235       0.07786064
O        3.13934000       3.36856000      -7.23154000       0.23285246      -0.47024892       0.10808096
O        1.56967000       4.36645000      -4.61417000       0.05301289      -0.40237035       0.28908423
O        4.70900000       4.36645000      -4.61435000       0.07386994       0.33681988       0.07639359
O        1.56967000       4.36645000      -9.84873000       0.11452621       0.18641932      -0.25364398
O        4.70900000       4.36645000      -9.84891000       0.10666116      -0.01521331       0.39904408
O        1.55190000       6.32102000      -2.10054000       0.56661976      -0.31020969      -1.40876395
O        4.81192000       6.24514000      -1.81524000      -0.99931932       0.06843989      -0.65072510
O        1.81958000       6.21053000      -7.20125000      -0.94606912       0.32563019      -0.01988242
O        4.91945000       6.41304000      -7.12265000       0.93036721      -0.74919032      -4.78295232
O        3.40736000       7.44892000      -4.82656000      -1.00661364      -1.65310624       1.37281587
O        0.10653000       7.40325000      -4.60332000       0.73293373      -0.32308561      -0.12304350
O        3.20358000       7.31116000      -9.56203000       0.16214416      -0.04966103      -1.39331425
O        0.33762000       7.25532000     -10.13430000      -2.17179268      -0.89062770       2.30507920
O        0.04258000       9.13212000      -1.84667000       0.75638242       0.55982022      -0.08474426
O        3.26194000       9.20869000      -2.08489000      -1.34739577       0.43795868       0.90226507
O        0.12611000       9.16591000      -7.29813000       0.28269459      -0.42380195       1.12067752
O        3.13095000       9.29525000      -7.04544000      -1.13934807       0.06703876       1.23300912
O        1.58642000      10.65263000      -4.52287000       1.12043961      -1.02837597       0.36177900
O        4.93279000      10.26441000      -4.69447000      -1.15626412       0.25892641       0.48945206
O        1.59470000      10.35458000      -9.77685000       0.59214829       0.02903092      -2.29841820
O        4.80326000      10.02833000      -9.70591000       1.18544152      -0.04996032      -0.37300663
Zn       1.56967000       0.37493000      -0.00603000      -0.00067933       0.99449744      -1.40025219
Zn       4.70901000       0.37493000      -0.00622000      -0.00013452       0.98285332      -1.39427861
Zn       1.56967000       0.37493000      -5.24059000       0.00111595       0.97163859      -1.40873711
Zn       4.70901000       0.37493000      -5.24077000      -0.00240519       0.97654350      -1.41594137
Zn       3.13933000       1.37281000      -2.62340000      -0.00340911      -0.23532279       0.69407361
Zn       6.27867000       1.37281000      -2.62359000       0.00437177      -0.19912705       0.70744318
Zn       3.13933000       1.37281000      -7.85796000       0.01075601      -0.20042196       0.66877467
Zn       6.27867000       1.37281000      -7.85814000      -0.00462958      -0.23582214       0.65538687
Zn       0.00000000       3.36856000      -0.00594000       0.12156411      -0.37789683      -0.23627502
Zn       3.13934000       3.36856000      -0.00613000      -0.10540705      -0.44319535      -0.16120768
Zn       0.00000000       3.36856000      -5.24050000      -0.05171007      -0.58406814      -0.26984565
Zn       3.13934000       3.36856000      -5.24068000       0.10034076      -0.62452677      -0.31451601
Zn       1.56967000       4.36645000      -2.62331000      -0.08246248       0.02967648       0.09960803
Zn       4.70900000       4.36645000      -2.62350000       0.05589084       0.42569880       0.25469060
Zn       1.56967000       4.36645000      -7.85787000       0.09558736       0.24181633      -0.18110924
Zn       4.70900000       4.36645000      -7.85805000      -0.01702627       0.36572999       0.13193575
Zn       1.76246000       6.25292000      -0.26383000       1.45408321      -0.86289427       2.01864687
Zn       4.76842000       6.30497000     -10.26409000       0.03392694       0.52692944      -0.32503079
Zn       1.79210000       6.17079000      -5.21641000      -0.29935857       1.80401360       0.10254912
Zn       4.92541000       6.22942000      -5.40824000       0.31607763       0.21447680       4.43830714
Zn       3.18677000       7.32693000      -2.50974000       0.45262314      -0.86183367      -0.80077334
Zn       6.18368000       7.35459000      -2.65920000       0.46156043      -1.08221346      -0.31373493
Zn       3.35096000       7.41276000      -7.56378000      -0.89921344      -0.27216057      -0.52175915
Zn       0.28352000       7.31010000      -8.04421000       0.23933674      -0.66375711       0.42919998
Zn       0.25939000       9.08131000     -10.37038000      -1.15696565       2.29030376       0.38156871
Zn       3.23151000       9.38292000     -10.44218000      -0.53592729      -0.21705389      -0.15601817
Zn       0.25250000       9.43425000      -5.23232000       0.15290015      -0.85361160      -0.91763318
Zn       3.19550000       9.32592000      -4.84375000      -0.46280727       1.47626268      -1.50989190
Zn       1.44202000      10.09610000      -2.72965000       0.82275709      -0.09470453      -0.14984638
Zn       4.89196000       9.70406000      -2.91653000      -0.24336099       1.11558588      -0.23746973
Zn       1.65836000      10.02036000      -8.03825000       0.41790108      -0.02749514       1.29819938
Zn       4.68774000       9.71490000      -7.86981000       0.90278482       0.92587801      -0.74454772
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.9457714 magmom=0.0008765 free_energy=-276.94656069 stress="-0.014860977323530797 0.0008606195609766821 -0.0012238573978322778 0.0008606195609766821 0.012959410748131173 -0.0017943108535465658 -0.0012238573978322778 -0.0017943108535465658 0.010954779505667844" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00198694       0.00460583       0.71721100
O        4.70901000       0.37493000      -1.99708000       0.00002216       0.02373551       0.71379939
O        1.56967000       0.37493000      -7.23145000       0.00944342       0.01392605       0.74070755
O        4.70901000       0.37493000      -7.23163000      -0.00204131       0.01007134       0.74079212
O        3.13933000       1.37281000      -4.61426000       0.01675715      -0.08342770       0.09869256
O        6.27867000       1.37281000      -4.61445000      -0.00268732      -0.08465935       0.10356594
O        3.13933000       1.37281000      -9.84882000       0.00451450      -0.15089256       0.11027168
O        6.27867000       1.37281000      -9.84900000      -0.00008951      -0.13240962       0.10516345
O        0.00000000       3.36856000      -1.99680000       0.03924446      -0.54271794      -0.05359721
O        3.13934000       3.36856000      -1.99698000      -0.11745047      -0.59477826      -0.03945176
O        0.00000000       3.36856000      -7.23136000       0.07671211      -0.62865598       0.10449421
O        3.13934000       3.36856000      -7.23154000       0.17111634      -0.49099884       0.08738942
O        1.56967000       4.36645000      -4.61417000       0.10428062      -0.37147946       0.08392261
O        4.70900000       4.36645000      -4.61435000       0.18259443       0.37047103      -0.21372897
O        1.56967000       4.36645000      -9.84873000       0.09263300       0.06716428      -0.13357748
O        4.70900000       4.36645000      -9.84891000      -0.02296276      -0.29882355      -0.00292085
O        1.52724000       6.25301000      -2.10960000       1.43057018       0.27076345       0.08279353
O        4.63962000       6.10925000      -1.96091000       0.57092903       2.36414658       0.57144285
O        1.67062000       6.18435000      -7.22430000       0.48069537       0.88954056       0.60466254
O        5.00115000       6.18499000      -7.48743000      -0.30265614       1.65363977       1.67463826
O        3.22656000       7.34192000      -4.70005000       1.99762317      -0.11379821       0.45675861
O        0.46592000       7.34571000      -4.50852000      -3.77927574       1.81049759       0.07181011
O        3.15876000       7.33707000      -9.61362000      -0.23694747       0.14271315      -0.78558392
O        0.11058000       7.23754000     -10.11985000       0.29125078      -0.62466489       1.15909298
O        0.11176000       9.32223000      -1.88669000      -1.35292392      -0.98797453      -0.10102069
O        3.05166000       9.42974000      -2.14819000       1.29420520      -1.13183380       0.83779728
O        0.08924000       9.12404000      -7.17143000      -0.02856233       0.29590520      -0.41206108
O        3.11642000       9.31408000      -6.95342000       0.97363652      -0.87064759      -0.31574338
O        1.65035000      10.61863000      -4.62158000       1.23521824      -0.14572102      -0.66446634
O        4.86256000      10.24863000      -4.75924000       1.95841718       0.76841335       0.63501714
O        1.64098000      10.20468000      -9.90381000       1.24402889       0.38769009       1.77850419
O        4.97520000      10.08422000      -9.89791000      -1.38244033       0.97602981       2.20994104
Zn       1.56967000       0.37493000      -0.00603000       0.00097890       1.00104202      -1.40178850
Zn       4.70901000       0.37493000      -0.00622000      -0.00237665       1.00015281      -1.39720354
Zn       1.56967000       0.37493000      -5.24059000      -0.00455572       0.98845304      -1.41624714
Zn       4.70901000       0.37493000      -5.24077000       0.00148077       0.98245251      -1.41789790
Zn       3.13933000       1.37281000      -2.62340000      -0.01205475      -0.16796098       0.72178906
Zn       6.27867000       1.37281000      -2.62359000       0.00785711      -0.17742689       0.71452666
Zn       3.13933000       1.37281000      -7.85796000       0.00719648      -0.18460331       0.67335476
Zn       6.27867000       1.37281000      -7.85814000      -0.00206261      -0.14992300       0.68984959
Zn       0.00000000       3.36856000      -0.00594000      -0.04873310      -0.40305003      -0.25501897
Zn       3.13934000       3.36856000      -0.00613000       0.06987054      -0.49093135      -0.24199107
Zn       0.00000000       3.36856000      -5.24050000       0.12976619      -0.64340523      -0.37616573
Zn       3.13934000       3.36856000      -5.24068000      -0.10153209      -0.59570758      -0.34454506
Zn       1.56967000       4.36645000      -2.62331000       0.03051222      -0.38943793      -0.03965043
Zn       4.70900000       4.36645000      -2.62350000       0.00115244      -0.84907822      -0.04692046
Zn       1.56967000       4.36645000      -7.85787000      -0.04513122      -0.25359362      -0.11812932
Zn       4.70900000       4.36645000      -7.85805000      -0.14626078      -1.20168795      -0.15464790
Zn       1.71219000       6.18562000      -0.21548000       0.22375222       0.39750585       1.59972391
Zn       4.70370000       6.30253000     -10.19697000      -0.19075850      -0.10094355      -0.73672963
Zn       1.72789000       6.23817000      -5.12111000       1.07864979      -1.40073013      -1.30543948
Zn       4.93800000       6.21618000      -5.29051000       0.01327154       0.91347480       0.16908088
Zn       3.28622000       7.40529000      -2.40123000      -0.73744661      -0.27331876      -0.87713747
Zn       0.05093000       7.34035000      -2.58376000      -0.90272979      -0.06158128       0.15763767
Zn       3.33356000       7.25531000      -7.55771000      -0.66033588      -0.14526246      -0.68972732
Zn       0.29280000       7.33776000      -7.99698000      -0.02476498      -0.69523928      -0.39723717
Zn       0.18185000       9.12158000     -10.33363000       0.79631008      -0.03447302      -0.81553611
Zn       3.34489000       9.46910000      -0.03457000      -1.34670056      -0.31008508      -0.25132410
Zn       0.34991000       9.42116000      -5.23777000      -0.99968649      -0.71591700      -0.18153313
Zn       3.36081000       9.29716000      -4.98840000      -2.39366212      -0.49474014      -0.48885915
Zn       1.40433000      10.13312000      -2.89172000       0.78822223       0.49749649       0.22975369
Zn       4.82890000       9.81902000      -2.92476000      -0.11077550       0.50563897       0.61018621
Zn       1.70422000      10.03037000      -7.87049000      -1.03875263       0.31646869      -2.31170832
Zn       4.68038000       9.78736000      -7.91135000       0.67543096       0.34058133      -1.26678134
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.67121808 magmom=0.0003852 free_energy=-277.67136632 stress="-0.009436997365777565 0.004028929043276675 -0.0011562000817831432 0.004028929043276675 0.019174102718251325 -3.390201136056922e-05 -0.0011562000817831432 -3.390201136056922e-05 0.006545213151820821" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00846392       0.01527533       0.72147885
O        4.70901000       0.37493000      -1.99708000       0.00923344       0.00835853       0.72129916
O        1.56967000       0.37493000      -7.23145000       0.01314271       0.01190933       0.73033890
O        4.70901000       0.37493000      -7.23163000      -0.00898887       0.02434023       0.73015000
O        3.13933000       1.37281000      -4.61426000       0.01260112      -0.07148988       0.08846170
O        6.27867000       1.37281000      -4.61445000       0.00110337      -0.11315863       0.10857318
O        3.13933000       1.37281000      -9.84882000      -0.01358175      -0.14517928       0.12062760
O        6.27867000       1.37281000      -9.84900000       0.01193781      -0.10054604       0.10109162
O        0.00000000       3.36856000      -1.99680000       0.04421782      -0.38153762       0.00080930
O        3.13934000       3.36856000      -1.99698000       0.02562774      -0.59164368       0.02252942
O        0.00000000       3.36856000      -7.23136000       0.14617505      -0.56146760       0.05555315
O        3.13934000       3.36856000      -7.23154000       0.06845602      -0.31532214       0.03209097
O        1.56967000       4.36645000      -4.61417000      -0.08526957      -0.22395654       0.00445064
O        4.70900000       4.36645000      -4.61435000       0.31964522       0.01666145      -0.15324889
O        1.56967000       4.36645000      -9.84873000       0.04807124      -0.61565330       0.33214563
O        4.70900000       4.36645000      -9.84891000      -0.16273025      -0.68013534      -0.15459711
O        1.76037000       6.25208000      -2.15746000      -0.61101746       0.39729042       1.12744904
O        4.66306000       6.31598000      -1.99571000       2.59397695      -1.13547956       0.88193758
O        1.61899000       6.29469000      -7.11309000       0.74146355      -0.99792231       0.45145457
O        5.02180000       6.23800000      -7.60968000      -1.34379017       0.30833252       1.93760767
O        3.38190000       7.14230000      -4.47228000      -0.43577813       1.32665051      -0.54574153
O        0.20306000       7.52788000      -4.46542000      -0.13327670      -1.08418061      -0.68014900
O        3.07053000       7.38747000      -9.84431000       0.00087324       0.04859905       0.29134611
O        6.27018000       7.09036000      -9.84035000       1.65392559       1.58093902      -1.24353357
O        6.26901000       9.34524000      -1.95000000       0.93818109      -0.31027427       0.49418238
O        3.03685000       9.45122000      -2.04126000       0.56772965      -0.14540295      -0.34754658
O        0.05980000       9.13472000      -7.13120000       0.33346902       0.39971753      -0.90158138
O        3.21827000       9.16387000      -6.97913000       0.42123115      -0.56643767      -1.94736940
O        1.96227000      10.52060000      -4.81070000      -0.64278005      -0.26080993       0.60459446
O        5.06618000      10.34738000      -4.69942000      -0.37566773      -0.17042780       0.14917701
O        1.84934000      10.12871000      -9.71226000      -1.57439707       0.16470180       0.65170503
O        4.96103000      10.32010000      -9.69570000       0.00664139       0.17119034      -2.09110629
Zn       1.56967000       0.37493000      -0.00603000       0.00470967       0.98845376      -1.40471234
Zn       4.70901000       0.37493000      -0.00622000      -0.00694309       0.99780837      -1.40660074
Zn       1.56967000       0.37493000      -5.24059000      -0.01169117       0.99064552      -1.40727115
Zn       4.70901000       0.37493000      -5.24077000       0.00780776       0.98779868      -1.40548619
Zn       3.13933000       1.37281000      -2.62340000      -0.00256553      -0.15479669       0.71888888
Zn       6.27867000       1.37281000      -2.62359000       0.00200049      -0.20797191       0.68724416
Zn       3.13933000       1.37281000      -7.85796000       0.00428129      -0.23126680       0.66151105
Zn       6.27867000       1.37281000      -7.85814000      -0.00065509      -0.16232933       0.69527770
Zn       0.00000000       3.36856000      -0.00594000      -0.20887193      -0.42316261      -0.25408000
Zn       3.13934000       3.36856000      -0.00613000       0.22515325      -0.56333689      -0.30942443
Zn       0.00000000       3.36856000      -5.24050000       0.08910040      -0.56696743      -0.32687285
Zn       3.13934000       3.36856000      -5.24068000      -0.06612629      -0.46545238      -0.25840104
Zn       1.56967000       4.36645000      -2.62331000       0.09896817      -0.17962108      -0.00188385
Zn       4.70900000       4.36645000      -2.62350000      -0.15413677       0.65402352       0.42138675
Zn       1.56967000       4.36645000      -7.85787000      -0.12853633       0.24406034       0.29310026
Zn       4.70900000       4.36645000      -7.85805000       0.06409947      -0.59948527       0.07195118
Zn       1.68069000       6.13674000      -0.07529000      -0.20660243       1.39107391      -0.26498042
Zn       4.61275000       6.29076000     -10.17192000      -0.37811133      -0.13693851      -0.96987093
Zn       1.69642000       6.27371000      -5.07622000       0.09883333       0.66872725       0.13870229
Zn       4.95452000       6.25340000      -5.13850000       0.31648178       0.66788333      -0.07007930
Zn       3.33691000       7.48062000      -2.34362000      -1.49655834       0.61334288      -1.10518998
Zn       0.15730000       7.31417000      -2.49666000      -0.80588207      -0.13432343       0.19139922
Zn       3.28112000       7.09396000      -7.58990000       0.29017500       0.93026738      -0.88908596
Zn       0.29750000       7.33595000      -7.96687000      -0.34208984       0.51883420       0.19108068
Zn       0.13775000       9.19410000     -10.33249000       0.92732487       0.18026295      -0.25306258
Zn       3.39534000       9.53417000      -0.11344000      -0.05546525      -0.34621619       0.43683155
Zn       0.40268000       9.37026000      -5.25304000      -0.57973113      -0.00088335       0.10447291
Zn       3.43197000       9.27238000      -5.14609000       0.61697980      -0.23418897       1.31012038
Zn       1.40771000      10.18858000      -3.04270000       0.37984971      -0.38514916       0.74353851
Zn       4.75487000       9.96721000      -2.90902000      -0.72148451       0.21998493       0.05432280
Zn       1.70877000      10.05011000      -7.80463000      -0.25421135      -0.50891623      -0.86427676
Zn       4.71354000       9.88083000      -8.01271000      -0.26806404      -0.75510168       2.17726997
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.04662219 magmom=-0.0001289 free_energy=-277.04799751 stress="-0.008303746932318239 0.00013187224008705248 0.0017488014639740273 0.00013187224008705248 0.019974320486601874 -0.0005995426955614706 0.0017488014639740273 -0.0005995426955614706 0.009742127058505134" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00324365       0.01535163       0.73005972
O        4.70901000       0.37493000      -1.99708000       0.00215516       0.01794167       0.72855513
O        1.56967000       0.37493000      -7.23145000       0.00839119       0.02997536       0.71861331
O        4.70901000       0.37493000      -7.23163000      -0.00482597       0.02492452       0.72016859
O        3.13933000       1.37281000      -4.61426000       0.00524341      -0.08409966       0.09451268
O        6.27867000       1.37281000      -4.61445000       0.00446348      -0.11194209       0.09939371
O        3.13933000       1.37281000      -9.84882000      -0.00597916      -0.08430743       0.10983572
O        6.27867000       1.37281000      -9.84900000       0.00298968      -0.07320573       0.10484636
O        0.00000000       3.36856000      -1.99680000       0.16917292      -0.49059776       0.07354912
O        3.13934000       3.36856000      -1.99698000       0.10972528      -0.46742528       0.08042573
O        0.00000000       3.36856000      -7.23136000       0.06628760      -0.46259970      -0.01955487
O        3.13934000       3.36856000      -7.23154000       0.07529824      -0.40416326      -0.01060466
O        1.56967000       4.36645000      -4.61417000      -0.06909803       0.09905289       0.26999210
O        4.70900000       4.36645000      -4.61435000       0.19607752       0.20938585       0.01042575
O        1.56967000       4.36645000      -9.84873000       0.03187697      -0.73877776       0.51488615
O        4.70900000       4.36645000      -9.84891000      -0.08099605      -0.23977783       0.19917877
O        1.86274000       6.30979000      -1.99024000      -0.56189197      -0.56359883      -0.12139934
O        5.04359000       6.32892000      -1.85381000      -2.38729294      -1.10869365       0.44192511
O        1.68115000       6.22648000      -6.96189000      -0.87364098      -0.31755390      -1.03021210
O        4.88817000       6.35271000      -7.32780000       1.60016618      -1.44160383       0.82425349
O        3.43633000       7.26122000      -4.36734000      -1.64538948       0.81386525      -0.60485774
O        6.20764000       7.55838000      -4.51609000       2.79917596      -0.10229410       0.52956860
O        3.02713000       7.44571000      -9.98108000       1.09696853      -0.03854580       0.72000947
O        0.17414000       7.26227000      -9.83019000      -1.38852161       0.27010953      -0.30029119
O        0.03172000       9.30685000      -1.93405000       0.77675096       0.57269911      -0.50726964
O        3.14905000       9.44026000      -2.01796000      -0.78690637       0.65644480      -0.57774485
O        0.09467000       9.21776000      -7.23681000      -0.12168540      -0.20726724       0.83815521
O        3.36181000       8.94368000      -7.27348000      -0.97053022       0.60780732       1.58659242
O        2.08760000      10.41222000      -4.87285000      -1.14247618       0.07699433       0.28775588
O        5.20708000      10.41815000      -4.61465000      -0.67440438      -0.18643906      -0.39573746
O        1.78902000      10.10237000      -9.55378000      -0.04729609       0.21151694      -2.39344194
O        4.87661000      10.56603000      -9.81013000       0.55223071      -1.04027923       0.07655247
Zn       1.56967000       0.37493000      -0.00603000       0.00243528       0.97262120      -1.41768448
Zn       4.70901000       0.37493000      -0.00622000      -0.00361156       0.97580042      -1.41672283
Zn       1.56967000       0.37493000      -5.24059000      -0.00981364       0.98295111      -1.40199428
Zn       4.70901000       0.37493000      -5.24077000       0.00765191       0.98292824      -1.40306158
Zn       3.13933000       1.37281000      -2.62340000       0.00062387      -0.18998673       0.69708431
Zn       6.27867000       1.37281000      -2.62359000       0.00703333      -0.18409970       0.68819704
Zn       3.13933000       1.37281000      -7.85796000       0.00592074      -0.22553155       0.68430692
Zn       6.27867000       1.37281000      -7.85814000      -0.00219843      -0.19360798       0.70167023
Zn       0.00000000       3.36856000      -0.00594000      -0.12693620      -0.45028905      -0.36847252
Zn       3.13934000       3.36856000      -0.00613000       0.10917921      -0.63197836      -0.35340227
Zn       0.00000000       3.36856000      -5.24050000       0.03112550      -0.47066935      -0.28727478
Zn       3.13934000       3.36856000      -5.24068000      -0.00739916      -0.37695948      -0.26076961
Zn       1.56967000       4.36645000      -2.62331000       0.13201222       0.45624596       0.19847346
Zn       4.70900000       4.36645000      -2.62350000       0.07696033       0.91855757       0.50954162
Zn       1.56967000       4.36645000      -7.85787000      -0.11133196       0.13524069       0.45194838
Zn       4.70900000       4.36645000      -7.85805000       0.23179659       0.37733961       0.39349780
Zn       1.64544000       6.16244000     -10.44069000      -0.07979245       0.99856081      -0.73614426
Zn       4.52442000       6.27637000     -10.20058000       1.37951143       0.78573464      -1.03177379
Zn       1.68277000       6.31850000      -5.03794000       0.27505457       0.72268195       0.89153318
Zn       4.97929000       6.30660000      -5.02561000      -1.04923339      -1.04485766      -1.09877357
Zn       3.32366000       7.55112000      -2.34980000       0.71361019      -1.60367560      -0.36442609
Zn       0.21105000       7.29430000      -2.42147000       0.67216847       1.11480566      -0.64823816
Zn       3.23722000       7.01080000      -7.66436000      -0.66943351       1.47096748      -1.15646293
Zn       0.28320000       7.34770000      -7.92706000      -0.46248377      -0.40597669       0.68136513
Zn       0.15599000       9.25620000     -10.34816000       0.28918302       0.83669857      -0.02190482
Zn       3.42287000       9.57351000      -0.14404000      -0.98155085       0.17099047       1.80651965
Zn       0.41305000       9.32407000      -5.26582000      -0.63554465       0.08137881      -0.42439541
Zn       3.51259000       9.22704000      -5.22882000       1.18078725      -0.63909263      -0.27641922
Zn       1.42777000      10.21565000      -3.12683000      -0.10915582      -0.87063949       1.43829225
Zn       4.66940000      10.09726000      -2.88817000       0.91645429      -0.18467391       0.10671967
Zn       1.69935000      10.04239000      -7.77809000       0.95160111      -0.36508511       0.61104230
Zn       4.73898000       9.92965000      -8.02443000       0.52609350       0.41072303      -0.99041305
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.3540788 magmom=-0.0001901 free_energy=-277.35473269 stress="-0.0059847336588972405 0.0005082414881284479 0.0015058129164282463 0.0005082414881284479 0.021684109560063804 -0.002567599861709329 0.0015058129164282463 -0.002567599861709329 0.013702879049026253" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00525397       0.00303662       0.73418264
O        4.70901000       0.37493000      -1.99708000       0.00224705       0.01462401       0.73389493
O        1.56967000       0.37493000      -7.23145000       0.01390463       0.01263944       0.72539602
O        4.70901000       0.37493000      -7.23163000      -0.00880264       0.00465038       0.72521216
O        3.13933000       1.37281000      -4.61426000       0.01166528      -0.08496056       0.10164511
O        6.27867000       1.37281000      -4.61445000      -0.00125390      -0.10850017       0.10736016
O        3.13933000       1.37281000      -9.84882000      -0.00512556      -0.07261471       0.10180670
O        6.27867000       1.37281000      -9.84900000       0.00332598      -0.06770802       0.09125225
O        0.00000000       3.36856000      -1.99680000       0.20167245      -0.58976771       0.07208625
O        3.13934000       3.36856000      -1.99698000       0.06524436      -0.50790665       0.08603627
O        0.00000000       3.36856000      -7.23136000       0.03127874      -0.72051239      -0.02983035
O        3.13934000       3.36856000      -7.23154000       0.10052224      -0.52062288      -0.00809678
O        1.56967000       4.36645000      -4.61417000       0.07267617       0.50963909       0.35049512
O        4.70900000       4.36645000      -4.61435000       0.03970520       0.26925636       0.53143895
O        1.56967000       4.36645000      -9.84873000       0.03828053       0.05937712       0.33216036
O        4.70900000       4.36645000      -9.84891000      -0.08736908       0.09620910       0.55402644
O        1.83383000       6.26552000      -1.85655000       0.20235235       0.02243758      -0.78363239
O        5.01042000       6.16175000      -1.67462000      -0.48065711       0.92978409      -2.05833118
O        1.59754000       6.11312000      -7.01460000       0.46445537       1.25390629      -0.38463131
O        4.97232000       6.20653000      -6.90705000      -0.75613643       0.49599127      -1.99766584
O        3.15962000       7.53724000      -4.39602000       1.31619005      -1.30130400       0.28877780
O        0.20463000       7.47967000      -4.46462000      -0.98608251      -0.30555203       0.61138746
O        3.17818000       7.50161000      -9.93056000      -0.80316803       0.02090836       1.15386552
O        0.08611000       7.46848000      -9.90317000      -0.40362791      -1.23416312       1.21328398
O        0.22995000       9.37325000      -2.00031000      -1.44803332      -0.43742445       0.40322467
O        3.10397000       9.54236000      -2.09503000       0.12411685      -0.53043262       0.81525065
O        0.09630000       9.26155000      -7.20126000      -0.46351165      -0.36973247      -0.38231777
O        3.33194000       8.90072000      -7.26293000       0.17132892       1.16197530       0.21257315
O        1.97499000      10.32069000      -4.88772000       0.57053168       0.03811572      -0.59610635
O        5.17278000      10.42864000      -4.62519000      -0.63823477      -0.64397183      -0.55160842
O        1.73087000      10.14985000      -9.78430000       1.02458005       0.89402331       2.07281807
O        4.92776000      10.59805000      -9.98773000       0.09593782      -0.85974976       1.55355258
Zn       1.56967000       0.37493000      -0.00603000      -0.00086017       0.97930240      -1.41798929
Zn       4.70901000       0.37493000      -0.00622000      -0.00057092       0.98234415      -1.41525408
Zn       1.56967000       0.37493000      -5.24059000      -0.00716259       0.99138688      -1.41172390
Zn       4.70901000       0.37493000      -5.24077000       0.00478769       0.98693690      -1.41327323
Zn       3.13933000       1.37281000      -2.62340000      -0.00258305      -0.17026529       0.69493388
Zn       6.27867000       1.37281000      -2.62359000       0.00993574      -0.15907099       0.69242665
Zn       3.13933000       1.37281000      -7.85796000       0.00559427      -0.18744548       0.70366810
Zn       6.27867000       1.37281000      -7.85814000      -0.00231194      -0.12149486       0.72912597
Zn       0.00000000       3.36856000      -0.00594000      -0.08425869      -0.43730914      -0.39368451
Zn       3.13934000       3.36856000      -0.00613000       0.05455810      -0.58192567      -0.37270945
Zn       0.00000000       3.36856000      -5.24050000       0.07334917      -0.39711476      -0.38700341
Zn       3.13934000       3.36856000      -5.24068000      -0.05987265      -0.34571807      -0.30644111
Zn       1.56967000       4.36645000      -2.62331000       0.09533223       0.25032976       0.23964328
Zn       4.70900000       4.36645000      -2.62350000       0.03550614       0.43679165       0.47836306
Zn       1.56967000       4.36645000      -7.85787000      -0.17968054      -0.54670315       0.22571334
Zn       4.70900000       4.36645000      -7.85805000       0.24660269       0.29495573       0.57177258
Zn       1.60485000       6.25020000     -10.37974000      -0.15225747       0.80992298      -0.00548879
Zn       4.52250000       6.29811000     -10.28533000       1.78564677      -0.26935834      -0.19866755
Zn       1.68471000       6.39825000      -4.96167000       0.57947720      -0.99120300      -0.69818920
Zn       4.95684000       6.31619000      -4.97513000      -0.63067771       0.34586850       0.04130196
Zn       3.34106000       7.53493000      -2.37757000       0.08135807      -0.78408340      -0.02546246
Zn       0.27469000       7.32529000      -2.37727000      -0.78123718       0.47715876      -0.01322038
Zn       3.18057000       7.00304000      -7.79343000       0.84989133       0.16355680      -0.09981733
Zn       0.24217000       7.33805000      -7.85230000      -0.87583294      -0.61784486      -0.11545363
Zn       0.18337000       9.35931000     -10.37377000      -0.76754378       0.41820380      -1.05315542
Zn       3.39397000       9.61517000      -0.08323000      -0.73046013      -0.08258151       0.04103344
Zn       0.38569000       9.28733000      -5.29474000      -0.63124629       0.26726723       0.71558243
Zn       3.64990000       9.16022000      -5.31277000      -0.17345104       1.41016587       0.43863613
Zn       1.44511000      10.19246000      -3.12474000       0.64281961      -0.16344442       0.31657822
Zn       4.63800000      10.21166000      -2.86599000       1.35526717      -0.33414274      -0.13975236
Zn       1.74224000      10.01206000      -7.74360000       0.80358033      -0.07819708      -1.82791446
Zn       4.78222000       9.98206000      -8.06278000      -0.01696616       0.02206067      -1.37308531
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.15327971 magmom=-0.0001792 free_energy=-277.15457003 stress="-0.006917870549419017 0.0020584722977378253 -0.00038082620360253356 0.0020584722977378253 0.0229082523072103 -0.0009256097116555803 -0.00038082620360253356 -0.0009256097116555803 0.005378342779522851" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00487472       0.00467698       0.72945903
O        4.70901000       0.37493000      -1.99708000       0.00777093       0.01334732       0.72901961
O        1.56967000       0.37493000      -7.23145000       0.01124583      -0.01197325       0.72916684
O        4.70901000       0.37493000      -7.23163000      -0.00696987      -0.00159433       0.72838825
O        3.13933000       1.37281000      -4.61426000       0.00689691      -0.11107971       0.10254888
O        6.27867000       1.37281000      -4.61445000       0.00256974      -0.11252581       0.11814169
O        3.13933000       1.37281000      -9.84882000       0.00150761      -0.10301155       0.10058095
O        6.27867000       1.37281000      -9.84900000      -0.00539416      -0.09580546       0.08234341
O        0.00000000       3.36856000      -1.99680000       0.10915199      -0.45649987       0.06000512
O        3.13934000       3.36856000      -1.99698000       0.02813940      -0.59305851       0.06331392
O        0.00000000       3.36856000      -7.23136000       0.12032955      -0.72978189      -0.01055128
O        3.13934000       3.36856000      -7.23154000       0.00329050      -0.50706713       0.00466184
O        1.56967000       4.36645000      -4.61417000       0.16365122       0.72672253       0.22234194
O        4.70900000       4.36645000      -4.61435000       0.00055440       0.12323519       0.60312203
O        1.56967000       4.36645000      -9.84873000       0.00093400       0.71897754       0.13231709
O        4.70900000       4.36645000      -9.84891000      -0.09625504       0.44897982       0.30704604
O        1.82163000       6.22222000      -1.85483000      -0.27549217       0.71562439       0.39792271
O        4.77455000       6.16820000      -1.88943000       0.68998164       1.52836174      -0.16116140
O        1.59566000       6.23603000      -7.18289000       0.68424222      -0.20377727       1.00458233
O        4.93700000       6.12186000      -6.85966000      -0.74309271       1.01613080      -1.50275825
O        3.13407000       7.60060000      -4.38761000       1.75840525      -1.14926977       0.13704555
O        0.29929000       7.40657000      -4.23590000      -2.08362933       0.24285328      -1.27269636
O        3.22870000       7.54757000      -9.64744000      -0.42654011      -0.12598470      -3.13927162
O        6.14896000       7.46890000      -9.73955000       1.07711594      -0.38920830      -0.60482655
O        0.13789000       9.38142000      -1.99469000      -0.75282779       0.30923098       0.20265861
O        3.09029000       9.56504000      -2.01158000       0.83437980      -0.35773763       0.30295350
O        0.00973000       9.22830000      -7.21860000       0.84513190      -0.14755482      -0.16130956
O        3.33475000       9.11922000      -7.19024000       1.27562499      -0.62680454      -0.96593320
O        1.93270000      10.22801000      -4.99508000       0.06669116       0.22241646       1.19312010
O        4.99684000      10.31897000      -4.73226000       1.47714537       1.21873745       1.52749076
O        1.80735000      10.39658000      -9.64400000      -1.05740525      -0.06275595      -0.05718271
O        4.98988000      10.45311000      -9.87025000      -0.98897637       1.11294521      -1.98181567
Zn       1.56967000       0.37493000      -0.00603000       0.00070361       0.99691257      -1.40587704
Zn       4.70901000       0.37493000      -0.00622000      -0.00229290       0.99539022      -1.40490636
Zn       1.56967000       0.37493000      -5.24059000      -0.00131527       0.99808401      -1.41637039
Zn       4.70901000       0.37493000      -5.24077000      -0.00185592       0.99729850      -1.41405581
Zn       3.13933000       1.37281000      -2.62340000      -0.00037003      -0.13926694       0.69373789
Zn       6.27867000       1.37281000      -2.62359000       0.00303832      -0.18304019       0.67867881
Zn       3.13933000       1.37281000      -7.85796000      -0.00499289      -0.16095124       0.70085623
Zn       6.27867000       1.37281000      -7.85814000       0.00769375      -0.09621959       0.72542472
Zn       0.00000000       3.36856000      -0.00594000       0.04159155      -0.41959340      -0.29561390
Zn       3.13934000       3.36856000      -0.00613000      -0.05464868      -0.44503610      -0.35076413
Zn       0.00000000       3.36856000      -5.24050000      -0.00294395      -0.31668167      -0.41677115
Zn       3.13934000       3.36856000      -5.24068000       0.00516437      -0.34291919      -0.32401698
Zn       1.56967000       4.36645000      -2.62331000       0.08467141      -0.00102812       0.23475618
Zn       4.70900000       4.36645000      -2.62350000      -0.07462710      -0.37609463       0.07337649
Zn       1.56967000       4.36645000      -7.85787000      -0.16708060      -0.19909317       0.30030313
Zn       4.70900000       4.36645000      -7.85805000       0.18394048       0.21581212       0.52988227
Zn       1.54697000       6.40465000     -10.31414000      -0.02046903      -0.03564707      -0.11469298
Zn       4.62543000       6.31994000     -10.40427000       0.37242153       0.02290142       0.14822171
Zn       1.73702000       6.42262000      -4.91427000       0.28678121      -1.51365465      -1.36389170
Zn       4.88030000       6.33642000      -4.91791000      -0.03577334       0.37402773      -0.10531773
Zn       3.37098000       7.45860000      -2.41602000      -0.36570685       0.04571440      -0.16512600
Zn       0.31383000       7.39689000      -2.33026000      -0.76607058      -0.30583333       0.49854743
Zn       3.16014000       7.01310000      -7.95265000       1.11195456       0.09476875       3.07932774
Zn       0.13374000       7.29035000      -7.76632000      -1.30527167       0.12558018       0.05614570
Zn       0.19485000       9.50715000     -10.46048000       1.35058408      -0.37327797      -0.05393900
Zn       3.31715000       9.65776000     -10.46894000      -0.00522294      -0.22676049      -0.40581536
Zn       0.31408000       9.25572000      -5.29216000      -0.13879538       0.08479066       0.32535960
Zn       3.80321000       9.14852000      -5.38636000      -2.37128573      -0.15303137       0.33806227
Zn       1.50527000      10.14885000      -3.10451000       0.81192521      -0.28346852      -0.85847754
Zn       4.68170000      10.32368000      -2.84898000       0.30324625      -1.08723406      -0.31385183
Zn       1.83654000       9.96931000      -7.80521000      -1.48190785       0.18163804      -0.18798057
Zn       4.83539000      10.04383000      -8.18315000      -0.48638850      -1.09083610       2.59406470
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.54879979 magmom=0.0005005 free_energy=-276.54916907 stress="-0.01151310543452414 0.0025386152545211326 -0.0006938963629645793 0.0025386152545211326 0.02426555290801058 0.00020456376391034153 -0.0006938963629645793 0.00020456376391034153 0.006697216031427439" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00305255       0.02796016       0.70429213
O        4.70901000       0.37493000      -1.99708000       0.00409410       0.03054503       0.70502151
O        1.56967000       0.37493000      -7.23145000      -0.00164867       0.00439233       0.74595679
O        4.70901000       0.37493000      -7.23163000       0.00327136       0.01272067       0.74488757
O        3.13933000       1.37281000      -4.61426000      -0.00591369      -0.09201499       0.10899069
O        6.27867000       1.37281000      -4.61445000       0.01722986      -0.07524512       0.11205923
O        3.13933000       1.37281000      -9.84882000       0.01169379      -0.16827008       0.09780961
O        6.27867000       1.37281000      -9.84900000      -0.01282719      -0.17635399       0.09565145
O        0.00000000       3.36856000      -1.99680000       0.03741906      -0.30946258      -0.04042011
O        3.13934000       3.36856000      -1.99698000       0.05512312      -0.35864150      -0.05223587
O        0.00000000       3.36856000      -7.23136000       0.08605021      -0.42452151       0.10857579
O        3.13934000       3.36856000      -7.23154000      -0.02211179      -0.49563464       0.10521508
O        1.56967000       4.36645000      -4.61417000       0.17033081       0.77290005       0.27587350
O        4.70900000       4.36645000      -4.61435000       0.04506444       0.22284780       0.10664505
O        1.56967000       4.36645000      -9.84873000      -0.02833802       0.68502675       0.23407774
O        4.70900000       4.36645000      -9.84891000      -0.07119166       0.62151215      -0.19421830
O        1.75224000       6.31201000      -1.80455000       0.08517597      -0.13235878      -0.20552844
O        4.78655000       6.36418000      -2.17898000       2.27708211      -1.73573275       2.12327625
O        1.68995000       6.36612000      -7.15049000      -1.12845816      -0.75694578       1.05018769
O        4.71456000       6.23558000      -7.16148000       0.01439579      -0.53284327       1.05219287
O        3.43380000       7.42642000      -4.38727000      -3.09334548       1.38507586      -0.88224884
O        6.22783000       7.41369000      -4.22610000       2.56967339       0.39058757      -1.30489786
O        3.15659000       7.56583000      -9.88338000       0.13397841      -0.40908183      -0.07957171
O        6.12974000       7.36156000      -9.65529000       0.55447184       0.51885858      -0.53996557
O        6.14045000       9.40584000      -1.92859000       2.18683637      -0.17727890      -0.64436272
O        3.22971000       9.50592000      -1.87316000      -0.95369546      -0.00011679      -1.37383448
O        0.08985000       9.16827000      -7.27617000       0.72001786       0.39144457       0.47627071
O        3.55088000       9.25932000      -7.28980000      -1.43822240      -1.13599797       0.45099909
O        1.92429000      10.15840000      -4.90622000       0.26869569      -0.37906010      -0.52327990
O        5.05107000      10.40609000      -4.59834000       0.25159262       0.13680308      -1.34008787
O        1.70723000      10.69695000      -9.52457000      -0.34916614      -0.86028236      -1.60796902
O        4.88506000      10.48812000     -10.04055000       0.42203247       0.48420068       0.87872046
Zn       1.56967000       0.37493000      -0.00603000       0.00160520       1.01017772      -1.37884743
Zn       4.70901000       0.37493000      -0.00622000      -0.00276700       1.00236687      -1.37924941
Zn       1.56967000       0.37493000      -5.24059000       0.00304266       0.97899957      -1.42229443
Zn       4.70901000       0.37493000      -5.24077000      -0.00536751       0.98708642      -1.42061240
Zn       3.13933000       1.37281000      -2.62340000       0.00492245      -0.20448250       0.69264348
Zn       6.27867000       1.37281000      -2.62359000      -0.00304714      -0.22407737       0.69053669
Zn       3.13933000       1.37281000      -7.85796000      -0.00872173      -0.15994914       0.66722893
Zn       6.27867000       1.37281000      -7.85814000       0.00984763      -0.16864370       0.66542980
Zn       0.00000000       3.36856000      -0.00594000       0.16239111      -0.28472051      -0.13504099
Zn       3.13934000       3.36856000      -0.00613000      -0.15889306      -0.23462297      -0.16772343
Zn       0.00000000       3.36856000      -5.24050000      -0.12996945      -0.37333402      -0.36974614
Zn       3.13934000       3.36856000      -5.24068000       0.13834985      -0.46386899      -0.37676685
Zn       1.56967000       4.36645000      -2.62331000       0.02893263       0.35656446       0.54472245
Zn       4.70900000       4.36645000      -2.62350000       0.02855329       0.19043310       0.22978115
Zn       1.56967000       4.36645000      -7.85787000      -0.01914171       0.35806918       0.11423657
Zn       4.70900000       4.36645000      -7.85805000       0.07245062       0.06989033       0.19166879
Zn       1.48262000       6.57930000     -10.24656000       0.70014182      -0.92775342      -0.47976548
Zn       4.76658000       6.34175000      -0.06191000      -0.77066071      -0.23909188      -0.24440231
Zn       1.82320000       6.36133000      -4.94054000      -0.91924322       0.31064826      -0.75408476
Zn       4.79542000       6.37176000      -4.85732000       1.68244158      -2.51714759      -1.55667685
Zn       3.35692000       7.39944000      -2.46471000      -2.08339055       1.97577096       0.76405070
Zn       0.31014000       7.46688000      -2.25678000      -1.20727006       0.06712899      -0.77485445
Zn       3.20769000       7.03922000      -7.99333000       0.51661214       1.17960741      -0.32761001
Zn       6.22805000       7.23611000      -7.66805000       0.77719796       0.20124042      -0.20208589
Zn       0.26622000       9.66472000      -0.09073000       0.36383212       0.65582128       1.10961509
Zn       3.22184000       9.69273000     -10.39529000      -0.74882975      -0.25053865      -0.24123290
Zn       0.22539000       9.22485000      -5.26696000       0.42396112       0.10515874       0.01435214
Zn       3.85639000       9.14666000      -5.44423000      -1.63385284       0.66933968       1.29038254
Zn       1.62561000      10.08589000      -3.12191000       0.31118416      -0.72535825       1.59069444
Zn       4.74871000      10.39005000      -2.83831000      -0.96668497      -0.95239882       1.30161731
Zn       1.87492000       9.91723000      -7.87659000      -0.92771666      -0.34611932       0.92462549
Zn       4.88158000      10.06419000      -8.21543000       1.55383195       0.48877143      -0.94867434
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.50951005 magmom=-7.58e-05 free_energy=-276.51057089 stress="-0.009380215199055788 -0.0005986753941778652 -0.00205989762124483 -0.0005986753941778652 0.023001119403177353 -0.0014158262769227896 -0.00205989762124483 -0.0014158262769227896 0.01439170342436194" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.01424164       0.02938496       0.69054032
O        4.70901000       0.37493000      -1.99708000      -0.00682216       0.03277849       0.69008455
O        1.56967000       0.37493000      -7.23145000      -0.00281177       0.00044063       0.75667630
O        4.70901000       0.37493000      -7.23163000       0.00401581       0.01073386       0.75652728
O        3.13933000       1.37281000      -4.61426000       0.01231780      -0.05965034       0.11425200
O        6.27867000       1.37281000      -4.61445000       0.00009761      -0.04787821       0.10130895
O        3.13933000       1.37281000      -9.84882000       0.01350098      -0.20066993       0.09331026
O        6.27867000       1.37281000      -9.84900000      -0.01026759      -0.22130728       0.10620620
O        0.00000000       3.36856000      -1.99680000       0.10477818      -0.48445435      -0.08551617
O        3.13934000       3.36856000      -1.99698000       0.13685859      -0.21857260      -0.13562933
O        0.00000000       3.36856000      -7.23136000      -0.02828449      -0.42007703       0.17478917
O        3.13934000       3.36856000      -7.23154000      -0.00761314      -0.53170965       0.17000796
O        1.56967000       4.36645000      -4.61417000       0.14317696       0.35710308       0.43075127
O        4.70900000       4.36645000      -4.61435000      -0.03104490       0.14438260       0.17396755
O        1.56967000       4.36645000      -9.84873000      -0.00900899       0.63776167       0.32268336
O        4.70900000       4.36645000      -9.84891000      -0.02364336       0.67339438      -0.19393697
O        1.71715000       6.37057000      -1.80143000       0.49861922      -0.50253896      -0.65367738
O        5.12137000       6.26839000      -2.06570000      -2.03711657      -0.07207421      -0.49726328
O        1.60031000       6.33665000      -6.95611000       0.02278985      -0.10841018      -1.79630700
O        4.59300000       6.20866000      -7.19560000       0.55807420      -0.84226497       1.36528790
O        3.23565000       7.46558000      -4.52217000       1.19096614       0.03577081       0.85840215
O        0.06378000       7.45086000      -4.51227000       0.31186970      -1.26315065       0.46255568
O        3.15083000       7.54796000     -10.23246000       0.98365996       0.29079403       1.70577752
O        6.17654000       7.38157000      -9.66757000      -0.97347993       0.79516482       0.63267219
O        0.02936000       9.42484000      -1.98826000       0.96972922       0.50263002      -0.21201908
O        3.20300000       9.45384000      -1.97544000       0.51651386       0.11582086       0.39504394
O        0.26344000       9.17909000      -7.25141000      -1.71775049       0.03770937      -0.25458477
O        3.53860000       9.16695000      -7.34668000       0.11932657      -0.29287363      -0.58826608
O        1.96794000      10.03377000      -4.90239000       0.17438975       0.04438041      -0.17762105
O        5.18535000      10.56469000      -4.63127000      -1.04066846      -0.64247924       0.04492151
O        1.57659000      10.78967000      -9.69950000       1.68999550      -0.54309403       1.47833309
O        4.83450000      10.62863000     -10.12727000       0.01741497      -0.64774077       1.25135783
Zn       1.56967000       0.37493000      -0.00603000      -0.00260623       1.02030222      -1.36815043
Zn       4.70901000       0.37493000      -0.00622000       0.00309697       1.01295792      -1.36745243
Zn       1.56967000       0.37493000      -5.24059000       0.00222063       0.97841181      -1.42944280
Zn       4.70901000       0.37493000      -5.24077000      -0.00220163       0.97508538      -1.42758861
Zn       3.13933000       1.37281000      -2.62340000       0.00216059      -0.24549043       0.69371404
Zn       6.27867000       1.37281000      -2.62359000       0.00612385      -0.18304224       0.72238695
Zn       3.13933000       1.37281000      -7.85796000      -0.00585840      -0.14409560       0.65208639
Zn       6.27867000       1.37281000      -7.85814000       0.00553641      -0.16846568       0.64020690
Zn       0.00000000       3.36856000      -0.00594000       0.16720492      -0.20836015      -0.11028689
Zn       3.13934000       3.36856000      -0.00613000      -0.16110517      -0.13218448      -0.05888441
Zn       0.00000000       3.36856000      -5.24050000       0.07137535      -0.45913722      -0.40417411
Zn       3.13934000       3.36856000      -5.24068000      -0.04197539      -0.55380703      -0.43612586
Zn       1.56967000       4.36645000      -2.62331000      -0.08609833       0.54459457       0.57442060
Zn       4.70900000       4.36645000      -2.62350000       0.15016372      -0.09373410       0.33805734
Zn       1.56967000       4.36645000      -7.85787000       0.00357247       0.55238921       0.11828312
Zn       4.70900000       4.36645000      -7.85805000       0.03640928      -0.33050126      -0.11655336
Zn       1.46878000       6.67872000     -10.21529000       1.22534012      -1.70025622      -0.93877955
Zn       4.85535000       6.34822000      -0.17998000      -0.85761990      -0.37132926       1.21300382
Zn       1.84634000       6.31629000      -5.00584000      -1.77308748      -0.11603615      -0.54774481
Zn       4.79222000       6.30073000      -4.87114000       0.54736807       0.14728667      -0.54541538
Zn       3.26121000       7.43170000      -2.47540000       0.32165237      -0.08121661       0.32834602
Zn       0.25318000       7.53197000      -2.22594000       0.01664087      -0.01650261      -1.54703831
Zn       3.24749000       7.12178000      -8.01841000      -1.83545696       1.00007514      -0.61975727
Zn       6.10236000       7.20110000      -7.59071000       2.05527775       0.62573897      -0.48264483
Zn       0.34295000       9.82952000      -0.13369000      -1.93294269      -0.22407926      -0.37260657
Zn       3.11089000       9.71172000     -10.34928000       0.69752510      -0.19462177      -1.00147730
Zn       0.17138000       9.20647000      -5.24342000       1.00055773       0.88527641      -0.07814915
Zn       3.80405000       9.17237000      -5.43553000      -1.15539834       1.31253218       1.33141133
Zn       1.74734000       9.99369000      -3.06998000      -0.57716711      -0.09480634      -0.28875056
Zn       4.76596000      10.39507000      -2.78223000      -0.22505437      -0.89509840      -0.42882883
Zn       1.85815000       9.86171000      -7.89910000      -0.02263177       0.78347772      -0.55938178
Zn       4.98766000      10.08979000      -8.25410000       0.77315288      -0.23466734      -0.66331916
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.27808039 magmom=-0.001455 free_energy=-276.28330855 stress="-0.006499867882730747 0.0019460460036192287 -0.0006159552805777654 0.0019460460036192287 0.021599656892209725 -0.0006123877275840474 -0.0006159552805777654 -0.0006123877275840474 0.013188068097916412" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.01122806       0.00907045       0.69652067
O        4.70901000       0.37493000      -1.99708000      -0.00354436       0.02048726       0.69625592
O        1.56967000       0.37493000      -7.23145000      -0.00026687      -0.04263556       0.75015773
O        4.70901000       0.37493000      -7.23163000       0.00007893      -0.02311134       0.74896936
O        3.13933000       1.37281000      -4.61426000       0.01320567      -0.09796549       0.12440862
O        6.27867000       1.37281000      -4.61445000      -0.00173227      -0.10000853       0.11575919
O        3.13933000       1.37281000      -9.84882000       0.01265783      -0.20046417       0.08327609
O        6.27867000       1.37281000      -9.84900000      -0.00911158      -0.21329597       0.09297295
O        0.00000000       3.36856000      -1.99680000       0.14367767      -0.51690013      -0.06286535
O        3.13934000       3.36856000      -1.99698000       0.13198295      -0.31502665      -0.10517739
O        0.00000000       3.36856000      -7.23136000       0.04168601      -0.70959759       0.14644656
O        3.13934000       3.36856000      -7.23154000      -0.10150602      -0.75046089       0.12501841
O        1.56967000       4.36645000      -4.61417000       0.19446372       0.05756843       0.32617110
O        4.70900000       4.36645000      -4.61435000      -0.07372666      -0.84331936       0.64428857
O        1.56967000       4.36645000      -9.84873000      -0.02124415       0.83328541       0.08793113
O        4.70900000       4.36645000      -9.84891000       0.04134516       0.77588706      -0.13817021
O        1.75961000       6.32823000      -1.91601000      -0.87765340       0.20596643       0.54338889
O        5.07103000       6.19012000      -2.06063000      -0.63954036       1.50853997      -0.96136660
O        1.51830000       6.27494000      -7.12440000       0.94030769       0.20424298      -0.97813851
O        4.61726000       6.05320000      -6.93239000      -0.37375262       1.56396765      -0.88483956
O        3.16169000       7.54994000      -4.47341000       1.62407649      -1.32560733       0.35818690
O        0.27441000       7.30298000      -4.68895000      -2.20655159       0.81628424       1.19433570
O        3.30844000       7.57233000     -10.19298000      -0.90703148      -0.08810451       1.00876206
O        6.08752000       7.54637000      -9.59178000       1.09952044      -0.59404959      -0.77268275
O        0.37400000       9.52237000      -2.06265000      -2.48901704      -0.16048948       1.20505603
O        3.31170000       9.42430000      -1.98127000       0.65694218       0.18336556       1.22572082
O        0.12068000       9.22609000      -7.26537000       0.31363409      -0.00224045       0.54097671
O        3.49564000       9.01329000      -7.46504000       0.45552580       1.40981863       0.67766241
O        2.00863000       9.95096000      -4.94646000      -1.50370991       1.19450946       0.88881150
O        5.10078000      10.56824000      -4.69250000      -0.41376465      -0.84058215       1.12165654
O        1.73766000      10.74188000      -9.60152000      -1.00886271       0.39296733      -0.08519533
O        4.81213000      10.65383000      -9.98186000       0.06179271       0.06498300      -1.64521357
Zn       1.56967000       0.37493000      -0.00603000      -0.00444822       1.02607388      -1.36149523
Zn       4.70901000       0.37493000      -0.00622000       0.00367634       1.01975181      -1.36095049
Zn       1.56967000       0.37493000      -5.24059000       0.00169845       0.99418619      -1.42131833
Zn       4.70901000       0.37493000      -5.24077000      -0.00278647       0.99117639      -1.41655572
Zn       3.13933000       1.37281000      -2.62340000       0.00207064      -0.20467695       0.68133499
Zn       6.27867000       1.37281000      -2.62359000       0.00587905      -0.15732814       0.70487899
Zn       3.13933000       1.37281000      -7.85796000      -0.01283648      -0.05992752       0.68434955
Zn       6.27867000       1.37281000      -7.85814000       0.01036014      -0.06814008       0.67710198
Zn       0.00000000       3.36856000      -0.00594000       0.16749464      -0.24582152      -0.12086736
Zn       3.13934000       3.36856000      -0.00613000      -0.15961380      -0.15283535      -0.09519712
Zn       0.00000000       3.36856000      -5.24050000       0.05296142      -0.48015712      -0.47292100
Zn       3.13934000       3.36856000      -5.24068000      -0.01890826      -0.51783784      -0.47670515
Zn       1.56967000       4.36645000      -2.62331000      -0.05757672       0.41547846       0.42054678
Zn       4.70900000       4.36645000      -2.62350000      -0.01669824      -0.65439194       0.08838546
Zn       1.56967000       4.36645000      -7.85787000      -0.01634049       0.34477652       0.04133697
Zn       4.70900000       4.36645000      -7.85805000       0.01315771      -0.34710053      -0.13846945
Zn       1.51626000       6.68309000     -10.23526000      -0.05120348      -0.81391451      -0.47249338
Zn       4.89052000       6.33534000      -0.21704000      -0.41850247      -0.09248000       2.11538088
Zn       1.78409000       6.27179000      -5.10357000       0.58338281      -0.07034184      -0.73512454
Zn       4.83544000       6.21938000      -4.92894000      -0.00088631       1.64836760      -0.34449660
Zn       3.18552000       7.46226000      -2.46662000       0.89497253      -0.56369985      -0.34237118
Zn       0.18924000       7.58036000      -2.28409000       0.19748479      -1.43792712      -1.22270790
Zn       3.19197000       7.24819000      -8.07714000      -0.08329598      -1.54102906       0.50334210
Zn       6.08718000       7.19705000      -7.54375000       0.49398117       0.04479523      -0.42062402
Zn       0.31933000       9.98302000      -0.18043000      -1.17296852       0.18739959       0.66783356
Zn       3.05029000       9.71053000     -10.36094000       2.39994962      -1.12130076      -1.16970506
Zn       0.17417000       9.23012000      -5.22357000       0.61434609       0.19767275      -0.17027727
Zn       3.69456000       9.26502000      -5.36059000       0.30031944       0.00534932      -0.55359488
Zn       1.83548000       9.90535000      -3.04349000       0.95357494       0.80823760      -2.79841730
Zn       4.76731000      10.34924000      -2.74560000       0.94456816      -0.37723942      -1.50837747
Zn       1.83186000       9.84309000      -7.93919000      -0.25923288      -0.17682347       0.98692850
Zn       5.14024000      10.10118000      -8.32428000      -0.47568938      -1.01737700       1.26216510
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.33357925 magmom=0.0013169 free_energy=-276.33469039 stress="-0.005958777650389741 0.00023192403707305429 -0.00028918833540876994 0.00023192403707305429 0.024595075036311503 0.0006875518314890642 -0.00028918833540876994 0.0006875518314890642 0.004050004335202443" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00097012       0.02809509       0.69948150
O        4.70901000       0.37493000      -1.99708000       0.00029669       0.03407507       0.69956556
O        1.56967000       0.37493000      -7.23145000      -0.00797580      -0.00349177       0.74873523
O        4.70901000       0.37493000      -7.23163000       0.00640092       0.00417918       0.74822413
O        3.13933000       1.37281000      -4.61426000      -0.00745062      -0.09682876       0.12095064
O        6.27867000       1.37281000      -4.61445000       0.01826831      -0.08636462       0.11432970
O        3.13933000       1.37281000      -9.84882000       0.02877566      -0.18081645       0.08727976
O        6.27867000       1.37281000      -9.84900000      -0.02399536      -0.18460345       0.09617140
O        0.00000000       3.36856000      -1.99680000       0.00144092      -0.31421038      -0.08349630
O        3.13934000       3.36856000      -1.99698000       0.08764821      -0.27836775      -0.09640505
O        0.00000000       3.36856000      -7.23136000       0.02562116      -0.45156495       0.13720362
O        3.13934000       3.36856000      -7.23154000      -0.04629134      -0.61851823       0.12341344
O        1.56967000       4.36645000      -4.61417000       0.15721725       0.25652953      -0.00969621
O        4.70900000       4.36645000      -4.61435000       0.00511734      -1.08283042       0.51263252
O        1.56967000       4.36645000      -9.84873000       0.01335029       0.52265782      -0.21961472
O        4.70900000       4.36645000      -9.84891000       0.09646904       0.88068454      -0.14382275
O        1.63274000       6.32403000      -1.93787000      -0.20826773       0.48266888       0.58997525
O        4.81217000       6.39963000      -2.24520000       0.39872299      -0.41885848       1.77600342
O        1.61136000       6.27017000      -7.55342000      -0.60133926       0.51884599       1.79833152
O        4.55698000       6.19014000      -6.88082000       0.11609808       0.12381004      -2.33875083
O        3.44731000       7.39779000      -4.36084000      -1.63629638       0.60434948      -1.57271018
O        0.12001000       7.25635000      -4.61580000       1.62778146       1.28465850       0.35254585
O        3.31761000       7.57082000      -9.92754000      -0.31992559      -0.35097288      -1.81617377
O        6.20876000       7.60057000      -9.65524000       0.27835096      -0.92315737      -0.38229610
O        0.33322000       9.62669000      -1.98438000       0.38378327      -0.80271862      -1.29363486
O        3.56018000       9.39739000      -1.73025000      -1.63483500      -0.48293261      -2.30244662
O        0.03090000       9.23446000      -7.12057000       1.41903423      -0.43805444      -0.25598788
O        3.54523000       9.13782000      -7.45095000      -0.33293143       0.64523906       1.10755702
O        1.80255000      10.11465000      -4.86156000       1.05790512       0.97569732      -1.24522946
O        4.91594000      10.39774000      -4.53782000       1.14974941       0.41178954      -1.53272442
O        1.79535000      10.77115000      -9.50792000      -0.88465589      -0.44577875      -1.47647636
O        4.80617000      10.66984000     -10.06639000      -0.18436282       0.25603543       0.89025399
Zn       1.56967000       0.37493000      -0.00603000      -0.00132686       1.02531835      -1.36891938
Zn       4.70901000       0.37493000      -0.00622000      -0.00148893       1.00668475      -1.36865008
Zn       1.56967000       0.37493000      -5.24059000       0.00232783       0.98273174      -1.42519418
Zn       4.70901000       0.37493000      -5.24077000      -0.00552063       0.99188319      -1.42347287
Zn       3.13933000       1.37281000      -2.62340000       0.00791439      -0.22297198       0.68208550
Zn       6.27867000       1.37281000      -2.62359000      -0.00806770      -0.21653769       0.68912914
Zn       3.13933000       1.37281000      -7.85796000      -0.01463535      -0.12103814       0.67776007
Zn       6.27867000       1.37281000      -7.85814000       0.01109272      -0.16603741       0.66071791
Zn       0.00000000       3.36856000      -0.00594000       0.33190204      -0.27961702      -0.10699044
Zn       3.13934000       3.36856000      -0.00613000      -0.32125602      -0.19602166      -0.11511734
Zn       0.00000000       3.36856000      -5.24050000      -0.15795768      -0.57410680      -0.36390249
Zn       3.13934000       3.36856000      -5.24068000       0.18928364      -0.54890643      -0.40676279
Zn       1.56967000       4.36645000      -2.62331000      -0.01640913       0.49660735       0.46140418
Zn       4.70900000       4.36645000      -2.62350000       0.04271123       0.29324663       0.12352158
Zn       1.56967000       4.36645000      -7.85787000       0.03615080      -0.45411860      -0.35315008
Zn       4.70900000       4.36645000      -7.85805000      -0.11928072       0.45396814       0.34842912
Zn       1.57260000       6.63295000     -10.28981000      -0.35363533      -0.60241393      -0.29042929
Zn       4.90059000       6.31771000      -0.13836000      -0.18962675       0.60334146       0.38640703
Zn       1.72494000       6.22385000      -5.25452000       0.46631131       0.99620672       0.03630719
Zn       4.88201000       6.21939000      -5.00458000      -0.80045344       0.36582646       0.47458284
Zn       3.14997000       7.46405000      -2.46753000       0.33716906      -0.47654337       0.26241599
Zn       0.12790000       7.55657000      -2.42969000       0.00862951      -0.53411973      -0.65460911
Zn       3.12010000       7.31666000      -8.10940000       1.02750502      -0.41767998       2.00976797
Zn       6.11136000       7.20149000      -7.52145000       0.11244901       0.13705857      -1.10535950
Zn       0.21430000      10.16239000      -0.20062000       1.04587922       0.10323900       0.97740109
Zn       3.10895000       9.65585000     -10.43305000       0.34782315       0.22514496       1.52645104
Zn       0.20520000       9.27413000      -5.21142000      -1.52703584      -0.61638409       0.37328458
Zn       3.56642000       9.37331000      -5.30146000      -0.62714076      -1.35786381      -1.47550568
Zn       1.96215000       9.84287000      -3.13443000       0.12560376      -0.07305687       2.91967810
Zn       4.82410000      10.26937000      -2.78288000       0.78105767      -0.28998744       1.40137827
Zn       1.79124000       9.81375000      -7.92963000       0.07828279      -0.26229891       0.94243749
Zn       5.27361000      10.06846000      -8.36592000      -1.79293219      -0.14079898      -0.32828489
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.67602868 magmom=0.0002499 free_energy=-276.67615924 stress="-0.011547011802458079 0.001899602484824874 -0.0007612452423572402 0.001899602484824874 0.025258460924110375 -0.0003284109337067166 -0.0007612452423572402 -0.0003284109337067166 0.00987862259037153" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00173279       0.05203571       0.68297083
O        4.70901000       0.37493000      -1.99708000      -0.00121461       0.05637730       0.68277167
O        1.56967000       0.37493000      -7.23145000      -0.00726793       0.03793431       0.75753308
O        4.70901000       0.37493000      -7.23163000       0.00862668       0.03784779       0.75698354
O        3.13933000       1.37281000      -4.61426000       0.00498442      -0.04688248       0.10071994
O        6.27867000       1.37281000      -4.61445000       0.00841438      -0.04864565       0.09331069
O        3.13933000       1.37281000      -9.84882000       0.02700817      -0.20882617       0.11181868
O        6.27867000       1.37281000      -9.84900000      -0.01759337      -0.20302565       0.12164995
O        0.00000000       3.36856000      -1.99680000      -0.08261790      -0.27459944      -0.17575411
O        3.13934000       3.36856000      -1.99698000       0.05181715      -0.22609713      -0.18776292
O        0.00000000       3.36856000      -7.23136000      -0.03843391      -0.22737616       0.21253934
O        3.13934000       3.36856000      -7.23154000      -0.00891153      -0.41922007       0.22451295
O        1.56967000       4.36645000      -4.61417000       0.03659439       0.59184513      -0.21282634
O        4.70900000       4.36645000      -4.61435000       0.21921006      -0.09080791       0.09216352
O        1.56967000       4.36645000      -9.84873000       0.10879818       0.19946651      -0.12863760
O        4.70900000       4.36645000      -9.84891000       0.06251107       0.48835951      -0.10422061
O        1.46130000       6.39732000      -1.85052000       1.05995999      -0.58922608      -0.91881234
O        4.68603000       6.51679000      -2.08323000       1.32247288      -1.88015939       0.80588956
O        1.58056000       6.32907000      -7.61976000      -0.34356642      -0.58948400       2.32732544
O        4.52347000       6.35649000      -7.25654000       0.54525271      -1.38478448       1.09616069
O        3.40236000       7.33325000      -4.53063000      -1.84333829       0.34835355      -0.46566931
O        0.17591000       7.44487000      -4.48959000       0.48538809      -1.25046219      -1.96712214
O        3.24958000       7.50688000      -9.97228000       0.55350854       0.53263200      -0.12357085
O        0.09682000       7.46961000      -9.79608000      -1.49522437       0.15454449       0.89766156
O        0.30375000       9.57485000      -2.06679000       0.93581745      -0.23347845       0.41584926
O        3.46817000       9.29242000      -1.88785000      -0.65684561       0.57364811      -0.18796443
O        0.22515000       9.13881000      -7.07231000      -1.31441601      -0.09826861      -1.37179058
O        3.54363000       9.43427000      -7.23804000       0.01467931      -0.75980856      -1.56751536
O        1.74368000      10.47206000      -4.90082000       0.49487267      -1.08123425       1.09147675
O        4.92618000      10.28418000      -4.62068000      -0.13649411       0.61377389       0.29205181
O        1.66626000      10.71263000      -9.67837000       1.15326973      -0.96341844       0.91512114
O        4.73342000      10.74962000     -10.03216000      -0.33077763      -0.03153740       0.53595216
Zn       1.56967000       0.37493000      -0.00603000       0.00235941       1.01552012      -1.36757186
Zn       4.70901000       0.37493000      -0.00622000      -0.00294267       0.99932522      -1.36754154
Zn       1.56967000       0.37493000      -5.24059000      -0.00219962       0.96553911      -1.41939694
Zn       4.70901000       0.37493000      -5.24077000       0.00122980       0.96610617      -1.41754158
Zn       3.13933000       1.37281000      -2.62340000       0.00499594      -0.24671017       0.71503128
Zn       6.27867000       1.37281000      -2.62359000      -0.00643282      -0.23373922       0.71686712
Zn       3.13933000       1.37281000      -7.85796000      -0.00917580      -0.19855958       0.62296751
Zn       6.27867000       1.37281000      -7.85814000       0.00707572      -0.24844832       0.60750340
Zn       0.00000000       3.36856000      -0.00594000       0.27008443      -0.17308298      -0.06877351
Zn       3.13934000       3.36856000      -0.00613000      -0.25551521      -0.13349405      -0.05461672
Zn       0.00000000       3.36856000      -5.24050000      -0.03091111      -0.69891610      -0.30205383
Zn       3.13934000       3.36856000      -5.24068000       0.05909108      -0.61851115      -0.36619918
Zn       1.56967000       4.36645000      -2.62331000      -0.05466264       0.91016651       0.58683668
Zn       4.70900000       4.36645000      -2.62350000      -0.01160958       0.78201488       0.41914446
Zn       1.56967000       4.36645000      -7.85787000       0.06453863      -0.18813584      -0.55105548
Zn       4.70900000       4.36645000      -7.85805000      -0.14407915       0.48075498      -0.03759347
Zn       1.61596000       6.54206000     -10.36446000      -0.09454953      -0.90920670      -0.13354074
Zn       4.90037000       6.33166000      -0.02770000       0.00343565       0.67350067      -0.03623784
Zn       1.69832000       6.22457000      -5.41413000       0.59256781       1.00911138       0.68037032
Zn       4.90019000       6.25305000      -5.06855000      -0.28133964       0.67138115      -0.34186157
Zn       3.11937000       7.44217000      -2.46621000      -0.86482229      -0.99442174      -0.64121871
Zn       0.06182000       7.49899000      -2.61347000      -0.32036651       0.10037351       1.42744444
Zn       3.10367000       7.36541000      -8.04931000       0.86354352       1.08821412       0.17976119
Zn       6.14843000       7.21731000      -7.56179000       0.37712154       0.66571799      -1.75179727
Zn       0.15605000      10.34960000      -0.18508000       0.58397175      -0.81870253      -1.51241075
Zn       3.20216000       9.59944000     -10.44358000      -0.53719665      -0.06745416       0.56219413
Zn       0.17512000       9.29817000      -5.16643000       0.28478182       0.70582882       0.45117834
Zn       3.40620000       9.42149000      -5.31526000      -0.31068750      -0.34806228      -0.33382125
Zn       2.10546000       9.78512000      -3.12711000      -1.56503284       1.19345328      -0.18036650
Zn       4.93265000      10.17230000      -2.77413000       0.29213351       0.00984599      -0.30401299
Zn       1.75703000       9.77342000      -7.87152000       1.50902567       1.23866068      -1.11152545
Zn       5.31536000      10.01945000      -8.40788000      -1.24264967      -0.67754554       1.52702235
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.63461894 magmom=-0.0002408 free_energy=-276.63602064 stress="-0.009761396600701166 0.0023938783341407753 -0.003070877371524307 0.0023938783341407753 0.022313494414959827 -0.0004219539788705922 -0.003070877371524307 -0.0004219539788705922 0.007745115294344958" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00600123       0.01683037       0.70261348
O        4.70901000       0.37493000      -1.99708000      -0.00453474       0.01760252       0.70159918
O        1.56967000       0.37493000      -7.23145000      -0.00365836       0.01296435       0.74608725
O        4.70901000       0.37493000      -7.23163000       0.00420708       0.01987127       0.74395156
O        3.13933000       1.37281000      -4.61426000       0.02804692      -0.09445276       0.10391118
O        6.27867000       1.37281000      -4.61445000      -0.01729362      -0.10274659       0.09433282
O        3.13933000       1.37281000      -9.84882000       0.00039111      -0.19060950       0.11068425
O        6.27867000       1.37281000      -9.84900000       0.00768214      -0.19646561       0.11927407
O        0.00000000       3.36856000      -1.99680000       0.04740166      -0.44600541      -0.09321733
O        3.13934000       3.36856000      -1.99698000      -0.00885390      -0.31373331      -0.11216078
O        0.00000000       3.36856000      -7.23136000      -0.03963517      -0.35385405       0.14518779
O        3.13934000       3.36856000      -7.23154000      -0.04444279      -0.44763083       0.15409076
O        1.56967000       4.36645000      -4.61417000       0.03219083       0.47740499      -0.10642391
O        4.70900000       4.36645000      -4.61435000       0.17769539       0.79093053      -0.02436217
O        1.56967000       4.36645000      -9.84873000       0.17553157       0.56158775      -0.01458561
O        4.70900000       4.36645000      -9.84891000      -0.02506459       0.20423014      -0.02921312
O        1.50381000       6.36957000      -1.94208000       0.21183420      -0.38972104      -0.56085951
O        4.80649000       6.28952000      -1.83740000      -0.48796980       0.50394637      -2.27658696
O        1.50786000       6.27409000      -7.25768000       0.82247303       0.07619666      -3.15253709
O        4.58854000       6.26655000      -7.41048000      -0.20610334       0.19167526       1.48143083
O        3.04039000       7.37581000      -4.77288000       2.35701449       0.66756917       1.11214160
O        0.32267000       7.41399000      -4.68705000      -1.99189728      -0.22225881       0.38451640
O        3.26527000       7.54783000     -10.08129000      -0.43064677      -0.01230853       1.30615989
O        0.03321000       7.36545000      -9.74612000       1.07732416       0.38814653       0.72868322
O        0.43248000       9.47596000      -2.08884000      -0.37353101       0.13876201       0.71395161
O        3.40811000       9.24706000      -2.03504000       1.55892975       0.03489202       1.59116114
O        0.17394000       9.06856000      -7.28921000       0.37449362       1.06315348       1.68113706
O        3.54271000       9.54705000      -7.31046000       0.30041668      -1.32037159      -0.26549606
O        1.79986000      10.60648000      -4.77026000      -0.85643791      -0.97461880      -0.35040688
O        4.90325000      10.31636000      -4.69294000      -0.70701027       0.01300322       1.06494335
O        1.72886000      10.46777000      -9.69060000      -0.54087717       0.20396986      -0.01519291
O        4.63862000      10.82602000      -9.89160000       1.33740321      -0.28265822      -0.66759227
Zn       1.56967000       0.37493000      -0.00603000       0.00245833       1.01096000      -1.38049660
Zn       4.70901000       0.37493000      -0.00622000      -0.00311598       1.01429465      -1.37955751
Zn       1.56967000       0.37493000      -5.24059000      -0.00384841       0.99469065      -1.40848472
Zn       4.70901000       0.37493000      -5.24077000       0.00283793       0.98089282      -1.40523668
Zn       3.13933000       1.37281000      -2.62340000      -0.00692840      -0.20651478       0.70222695
Zn       6.27867000       1.37281000      -2.62359000       0.00748118      -0.17050875       0.71058605
Zn       3.13933000       1.37281000      -7.85796000      -0.00179830      -0.17568020       0.64633353
Zn       6.27867000       1.37281000      -7.85814000      -0.00141119      -0.20516901       0.63957896
Zn       0.00000000       3.36856000      -0.00594000      -0.03622958      -0.22251471      -0.17369957
Zn       3.13934000       3.36856000      -0.00613000       0.04812831      -0.22655446      -0.12684539
Zn       0.00000000       3.36856000      -5.24050000       0.19138791      -0.57843585      -0.26273474
Zn       3.13934000       3.36856000      -5.24068000      -0.16359363      -0.50867800      -0.30600916
Zn       1.56967000       4.36645000      -2.62331000      -0.07300170       0.55816848       0.17323444
Zn       4.70900000       4.36645000      -2.62350000       0.05898915       0.47409467       0.52817251
Zn       1.56967000       4.36645000      -7.85787000       0.03457814      -0.15143986      -0.34521366
Zn       4.70900000       4.36645000      -7.85805000      -0.06233510      -0.21828541      -0.24564914
Zn       1.64211000       6.42102000     -10.43323000      -0.62409106      -0.01699444       0.32141820
Zn       4.89561000       6.37155000     -10.39338000      -0.63969351      -0.56198500       0.20052404
Zn       1.70314000       6.27038000      -5.51380000       0.33746623      -0.88747890       3.32391545
Zn       4.89269000       6.31287000      -5.14361000      -0.94620501       0.43050341      -0.38175237
Zn       3.06060000       7.36573000      -2.49104000       0.98606494      -1.29064642      -0.35164424
Zn       6.26799000       7.44315000      -2.71717000       0.11649402      -0.73702093       0.97274696
Zn       3.13584000       7.45378000      -7.97108000       0.14809937      -0.34508237      -0.39206081
Zn       6.19214000       7.25679000      -7.69197000      -0.09582451      -0.82786768      -1.66050314
Zn       0.13776000      10.47614000      -0.23296000       0.05640753      -0.75596373      -0.18182719
Zn       3.25631000       9.54625000     -10.41235000      -0.16148406      -0.45849449      -0.60275936
Zn       0.15829000       9.34461000      -5.10378000       0.86122020       0.50566806      -0.97342472
Zn       3.25225000       9.43899000      -5.35319000       0.97267461      -0.16790711      -0.36595100
Zn       2.12877000       9.80485000      -3.13903000      -1.96000722       1.44323457      -0.42463021
Zn       5.04249000      10.08099000      -2.76430000      -0.32492871      -0.05201536      -1.06249311
Zn       1.79729000       9.79707000      -7.87052000       0.08436645       0.86158022      -0.90971476
Zn       5.28192000       9.94498000      -8.37739000      -1.58523827       0.45584849       0.10472816
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.60778305 magmom=-0.0001208 free_energy=-277.61076258 stress="-0.006061533624895097 -0.0002881871037223414 0.00048104572242176617 -0.0002881871037223414 0.02230487924118884 -0.00038226575775034556 0.00048104572242176617 -0.00038226575775034556 0.0072818546835207955" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00570440      -0.00047953       0.72754225
O        4.70901000       0.37493000      -1.99708000      -0.00307474       0.01080437       0.72519517
O        1.56967000       0.37493000      -7.23145000      -0.00693283      -0.00470860       0.72593986
O        4.70901000       0.37493000      -7.23163000       0.00730591       0.00088371       0.72402146
O        3.13933000       1.37281000      -4.61426000       0.00369765      -0.14786159       0.11597667
O        6.27867000       1.37281000      -4.61445000       0.00187772      -0.15225378       0.10484712
O        3.13933000       1.37281000      -9.84882000       0.00364943      -0.13684132       0.09539712
O        6.27867000       1.37281000      -9.84900000       0.00253101      -0.14443051       0.10625212
O        0.00000000       3.36856000      -1.99680000       0.11392351      -0.56688711       0.02064925
O        3.13934000       3.36856000      -1.99698000      -0.02031698      -0.42991479       0.01202121
O        0.00000000       3.36856000      -7.23136000       0.05298229      -0.44704284       0.01295546
O        3.13934000       3.36856000      -7.23154000      -0.03560147      -0.62606350       0.03130622
O        1.56967000       4.36645000      -4.61417000       0.12092294       0.62693299      -0.29568786
O        4.70900000       4.36645000      -4.61435000       0.01136737       0.67343912      -0.06757261
O        1.56967000       4.36645000      -9.84873000       0.14218940       0.40851871      -0.32277832
O        4.70900000       4.36645000      -9.84891000      -0.00347400       0.52793043      -0.03332343
O        1.56775000       6.25505000      -2.12552000      -0.96695220       0.40026397       0.99965505
O        4.82515000       6.19407000      -1.99918000      -0.63179480       1.46340637       0.30456587
O        1.63644000       6.24727000      -7.42225000       0.31829056       0.96425931       0.67939854
O        4.63302000       6.21875000      -7.22499000       0.09259760       0.91370900       0.01377437
O        3.12792000       7.52717000      -4.77902000       0.28681347      -0.46517298       0.79535864
O        0.09854000       7.33144000      -4.82506000       0.86752862       1.13024772       1.38055942
O        3.21775000       7.55538000      -9.91939000       0.13855371      -1.05887558       0.00808640
O        0.12788000       7.33307000      -9.64379000       0.08173484      -0.15890743      -3.05645789
O        0.49667000       9.41540000      -1.96359000      -0.16987398       0.16160375      -0.26188212
O        3.62445000       9.21689000      -1.86554000      -1.43476286      -0.14820966      -1.28119070
O        0.16840000       9.17837000      -7.14907000       0.66182648       0.18351500       0.17719243
O        3.57814000       9.36738000      -7.44168000      -0.53455154      -0.25784929       1.45041884
O        1.67549000      10.54878000      -4.78428000       0.15075323       0.24247895      -0.84108874
O        4.74951000      10.35214000      -4.56003000       0.23110573      -0.34302009      -0.78489975
O        1.71256000      10.29677000      -9.70401000      -0.40964428       0.81477798      -0.83197630
O        4.79767000      10.83697000      -9.89957000      -0.53154756      -0.29391365      -0.20137608
Zn       1.56967000       0.37493000      -0.00603000       0.00067487       1.00605648      -1.39526999
Zn       4.70901000       0.37493000      -0.00622000      -0.00330793       1.00762294      -1.39291757
Zn       1.56967000       0.37493000      -5.24059000       0.00189604       1.00843808      -1.39836923
Zn       4.70901000       0.37493000      -5.24077000      -0.00393842       1.00897207      -1.39715613
Zn       3.13933000       1.37281000      -2.62340000      -0.00291959      -0.17264473       0.67245264
Zn       6.27867000       1.37281000      -2.62359000       0.00371187      -0.13941754       0.68772618
Zn       3.13933000       1.37281000      -7.85796000      -0.00257637      -0.12048326       0.70108071
Zn       6.27867000       1.37281000      -7.85814000       0.00100994      -0.16452643       0.68633308
Zn       0.00000000       3.36856000      -0.00594000      -0.03242186      -0.39050205      -0.28880468
Zn       3.13934000       3.36856000      -0.00613000       0.04037510      -0.39978787      -0.23502373
Zn       0.00000000       3.36856000      -5.24050000      -0.03201300      -0.39316491      -0.24091021
Zn       3.13934000       3.36856000      -5.24068000       0.05658870      -0.41588245      -0.28277336
Zn       1.56967000       4.36645000      -2.62331000      -0.08673472      -0.39612480      -0.12418358
Zn       4.70900000       4.36645000      -2.62350000       0.03420023      -0.36930378      -0.06118519
Zn       1.56967000       4.36645000      -7.85787000       0.07063909      -0.39124000      -0.12405642
Zn       4.70900000       4.36645000      -7.85805000      -0.10188058      -0.14024070       0.05190237
Zn       1.63557000       6.30987000      -0.00870000      -0.17050759       0.43060155       0.25047386
Zn       4.86220000       6.38596000     -10.29969000      -0.41326495      -0.19758198      -0.75378712
Zn       1.72629000       6.27666000      -5.45090000      -0.11712509      -0.16551909       0.49200582
Zn       4.83102000       6.38773000      -5.23335000      -1.55725430      -0.88552980      -0.38569632
Zn       3.06784000       7.23724000      -2.53713000       2.00189351       0.81419361      -0.51511447
Zn       6.20981000       7.35590000      -2.75155000       0.65323560      -0.49997551       0.17090551
Zn       3.17241000       7.51408000      -7.92116000       0.09548313      -1.87430840       0.01119218
Zn       6.22680000       7.25999000      -7.87463000       0.07800650      -0.46196917       2.36393288
Zn       0.12588000      10.54167000      -0.29463000       1.10529877      -1.08540293       0.06155875
Zn       3.29612000       9.48020000     -10.41517000       0.11586552       0.30232336      -0.51060383
Zn       0.17891000       9.41352000      -5.10156000      -1.39642825      -0.32333273      -1.12789492
Zn       3.16797000       9.44374000      -5.40475000       1.49486840      -0.01459292      -0.25370565
Zn       2.04946000       9.88940000      -3.14587000       0.75363837      -0.41776056       2.68931938
Zn       5.12598000       9.99602000      -2.80717000      -0.20907977      -0.19228093       0.32624757
Zn       1.84343000       9.86873000      -7.91673000      -1.31514622       0.31878112       0.01532193
Zn       5.17493000       9.89940000      -8.33847000       0.39038434       0.57424420       0.07411990
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.44939942 magmom=0.0007211 free_energy=-276.4496239 stress="-0.009143234459809689 0.0008707942631838958 0.0009788970264819382 0.0008707942631838958 0.020647154614877775 -0.0025237971316676455 0.0009788970264819382 -0.0025237971316676455 0.0065373114948900895" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00469240       0.01544157       0.72386631
O        4.70901000       0.37493000      -1.99708000      -0.00376844       0.00717573       0.72460508
O        1.56967000       0.37493000      -7.23145000      -0.00516779       0.03695266       0.72360473
O        4.70901000       0.37493000      -7.23163000       0.00947000       0.03008330       0.72384841
O        3.13933000       1.37281000      -4.61426000      -0.01700478      -0.12927338       0.09586321
O        6.27867000       1.37281000      -4.61445000       0.02394086      -0.10553859       0.08377648
O        3.13933000       1.37281000      -9.84882000       0.01021499      -0.14932207       0.11644812
O        6.27867000       1.37281000      -9.84900000      -0.00341065      -0.13817136       0.12800342
O        0.00000000       3.36856000      -1.99680000      -0.03204799      -0.53225933       0.01516025
O        3.13934000       3.36856000      -1.99698000      -0.00984472      -0.41164502       0.02001428
O        0.00000000       3.36856000      -7.23136000       0.09556251      -0.23915011       0.00687021
O        3.13934000       3.36856000      -7.23154000       0.02288985      -0.38435439       0.04353772
O        1.56967000       4.36645000      -4.61417000       0.14337664       0.71071961      -0.43941652
O        4.70900000       4.36645000      -4.61435000      -0.03124708       0.54489982      -0.17344615
O        1.56967000       4.36645000      -9.84873000       0.12517872      -0.38344384      -0.13399568
O        4.70900000       4.36645000      -9.84891000       0.02593514       0.43858425       0.13518010
O        1.47286000       6.23425000      -2.11238000       0.71923349       0.55528950       0.44163788
O        4.70037000       6.33428000      -2.12591000       0.97527711      -1.74962180       1.65900800
O        1.77209000       6.35697000      -7.61401000      -1.92949910      -1.15929700       2.35541642
O        4.70664000       6.34177000      -7.12667000       0.73667974      -0.62616061      -2.56648870
O        3.32009000       7.60334000      -4.58119000      -1.69025854      -1.12917111      -0.44107228
O        6.26664000       7.46351000      -4.66907000       1.23573482      -0.41557832      -0.55333186
O        3.20047000       7.36259000      -9.77804000       0.29780765       0.49682052      -1.53897713
O        0.21128000       7.29423000      -9.98984000      -1.80930538       0.53221271       1.29111311
O        0.50294000       9.39849000      -1.89380000      -0.38257178       0.27445068      -0.82328463
O        3.55053000       9.17391000      -1.93919000      -0.72333413       0.30482103      -0.44085475
O        0.30626000       9.33257000      -7.02135000      -1.15745417      -0.67287267      -2.69379935
O        3.53713000       9.18727000      -7.29577000       0.00814126       1.75878131      -0.74454454
O        1.61988000      10.55623000      -4.95398000       1.28593514      -0.20574096       1.94836613
O        4.64416000      10.31849000      -4.55531000       0.86044731       0.06072234      -0.12560422
O        1.66178000      10.28410000      -9.82629000       1.79230352       0.15161736       0.96970357
O        4.84504000      10.77780000      -9.93289000      -0.94601201      -0.48978009       0.37930253
Zn       1.56967000       0.37493000      -0.00603000       0.00142226       0.99703638      -1.40760447
Zn       4.70901000       0.37493000      -0.00622000      -0.00203085       0.99212722      -1.40764823
Zn       1.56967000       0.37493000      -5.24059000       0.00476919       0.98910842      -1.38839780
Zn       4.70901000       0.37493000      -5.24077000      -0.00574795       1.00255737      -1.38997320
Zn       3.13933000       1.37281000      -2.62340000       0.00663097      -0.19116018       0.69086031
Zn       6.27867000       1.37281000      -2.62359000      -0.00839431      -0.15789941       0.70716244
Zn       3.13933000       1.37281000      -7.85796000      -0.00121088      -0.20631374       0.66529248
Zn       6.27867000       1.37281000      -7.85814000       0.00373158      -0.25019005       0.64910285
Zn       0.00000000       3.36856000      -0.00594000       0.02424511      -0.40205293      -0.29681500
Zn       3.13934000       3.36856000      -0.00613000      -0.01712814      -0.42960303      -0.23739075
Zn       0.00000000       3.36856000      -5.24050000      -0.22456602      -0.38409593      -0.18541407
Zn       3.13934000       3.36856000      -5.24068000       0.23695180      -0.49521148      -0.21453061
Zn       1.56967000       4.36645000      -2.62331000      -0.05914091      -0.29053528       0.07724256
Zn       4.70900000       4.36645000      -2.62350000       0.07759960       0.28641032       0.06330982
Zn       1.56967000       4.36645000      -7.85787000       0.12959585       0.24398719      -0.07256519
Zn       4.70900000       4.36645000      -7.85805000      -0.10677813       0.29168235       0.19408913
Zn       1.62401000       6.21749000      -0.04476000       0.83385303       0.24430110      -0.27952080
Zn       4.80266000       6.38717000     -10.24627000       0.16082278      -0.17963295      -1.08325472
Zn       1.74540000       6.26965000      -5.31987000      -0.39639433       0.92256489       0.05280151
Zn       4.69290000       6.42438000      -5.32133000       0.37519683      -0.31920337       2.15683070
Zn       3.16935000       7.14609000      -2.61402000      -1.65476939       1.52048089      -0.41072142
Zn       6.19258000       7.24295000      -2.77434000       1.03464477       0.25159571       0.49436572
Zn       3.21772000       7.46864000      -7.87109000       0.47845224      -1.19855528      -0.20174953
Zn       6.27379000       7.23352000      -7.97734000       0.78249503       0.28164132      -0.15197279
Zn       0.16729000      10.54678000      -0.36222000      -0.20111849      -0.77468918      -0.10485370
Zn       3.33975000       9.42296000     -10.45105000      -0.34661024      -0.06534374      -0.59648155
Zn       0.12097000       9.46450000      -5.14822000      -1.45503072      -0.21828324       0.32018858
Zn       3.16221000       9.44826000      -5.46607000       0.32765141       0.36836152       1.55840358
Zn       2.00517000       9.95644000      -3.01607000       0.65246467       0.06446322      -0.57520596
Zn       5.19487000       9.89754000      -2.84138000      -0.92986866      -0.23318301       0.07417976
Zn       1.82144000       9.96233000      -7.97369000      -0.23058844       0.17441120      -0.42512530
Zn       5.07328000       9.88898000      -8.29579000       0.87695574       0.16803198       0.81488551
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.96641938 magmom=0.0004439 free_energy=-276.96662381 stress="-0.01523595673728608 0.0035451449585900737 -0.00042715062191974785 0.0035451449585900737 0.020015052543949845 -0.00028819837588782275 -0.00042715062191974785 -0.00028819837588782275 0.005275677119654547" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00498430       0.00333209       0.71224132
O        4.70901000       0.37493000      -1.99708000      -0.00387743       0.02245442       0.70985910
O        1.56967000       0.37493000      -7.23145000       0.00601283       0.02944015       0.73519283
O        4.70901000       0.37493000      -7.23163000      -0.00405051       0.02777864       0.73643674
O        3.13933000       1.37281000      -4.61426000      -0.00546070      -0.09149553       0.08462227
O        6.27867000       1.37281000      -4.61445000       0.00887270      -0.07751074       0.08525298
O        3.13933000       1.37281000      -9.84882000      -0.01058237      -0.15401740       0.12530014
O        6.27867000       1.37281000      -9.84900000       0.01333383      -0.15615193       0.12289488
O        0.00000000       3.36856000      -1.99680000       0.10706386      -0.55547904      -0.03900275
O        3.13934000       3.36856000      -1.99698000      -0.11553360      -0.46713238      -0.02612045
O        0.00000000       3.36856000      -7.23136000       0.04542474      -0.39750087       0.07352969
O        3.13934000       3.36856000      -7.23154000       0.06418447      -0.29057551       0.07990575
O        1.56967000       4.36645000      -4.61417000       0.10027245       0.58286994      -0.06233767
O        4.70900000       4.36645000      -4.61435000      -0.08031436       0.98276243      -0.38033162
O        1.56967000       4.36645000      -9.84873000       0.04311138      -0.59608485       0.27897403
O        4.70900000       4.36645000      -9.84891000      -0.04160575      -0.09966911       0.17690919
O        1.51807000       6.32521000      -1.99870000       0.85218187      -0.73844974      -1.05953824
O        4.72819000       6.19008000      -1.91190000       0.00563381       0.34898189      -0.44079526
O        1.60539000       6.30708000      -7.27811000       0.94810826       0.04225349       0.74249482
O        4.88845000       6.33928000      -7.43986000      -1.38107899      -0.85769845       2.03576028
O        3.17528000       7.43702000      -4.52272000       0.04515987       0.43414589      -1.93898783
O        0.18274000       7.55998000      -4.59588000      -0.71691594      -0.81634035      -0.81341212
O        3.18313000       7.26653000      -9.90179000      -1.30751455       1.28179686       0.80178436
O        0.01077000       7.34045000     -10.17482000       1.68387952       0.24060816       1.77333698
O        0.43081000       9.44144000      -1.97489000       0.35367491      -0.23477634       0.55015810
O        3.34341000       9.16195000      -2.11132000       2.23606253      -0.79104106       1.30111767
O        0.21225000       9.34587000      -7.35968000       0.82259764      -1.16022520       1.88955242
O        3.45287000       9.31184000      -7.29700000      -0.91648294      -0.77867703      -0.53474360
O        1.79446000      10.51947000      -4.72736000      -1.58302088      -0.42710883       0.12148409
O        4.71753000      10.29277000      -4.60167000      -0.31655655       0.45757102       0.33560835
O        1.90618000      10.35028000      -9.84565000      -1.40294547       0.98050751      -1.13201228
O        4.71097000      10.61772000      -9.90823000       1.55664570       0.06188607      -0.72366425
Zn       1.56967000       0.37493000      -0.00603000      -0.00206953       0.99147590      -1.40429519
Zn       4.70901000       0.37493000      -0.00622000       0.00071620       1.00078225      -1.40116494
Zn       1.56967000       0.37493000      -5.24059000      -0.00013743       0.98445451      -1.39732703
Zn       4.70901000       0.37493000      -5.24077000      -0.00154009       0.98980555      -1.40097798
Zn       3.13933000       1.37281000      -2.62340000      -0.00668750      -0.18607630       0.71272102
Zn       6.27867000       1.37281000      -2.62359000       0.00542582      -0.16413484       0.72197188
Zn       3.13933000       1.37281000      -7.85796000       0.00861702      -0.23814435       0.63958059
Zn       6.27867000       1.37281000      -7.85814000      -0.00608447      -0.20573690       0.64932483
Zn       0.00000000       3.36856000      -0.00594000      -0.18944247      -0.37316916      -0.26009273
Zn       3.13934000       3.36856000      -0.00613000       0.20520602      -0.43697178      -0.22497555
Zn       0.00000000       3.36856000      -5.24050000      -0.07878065      -0.40408820      -0.29145475
Zn       3.13934000       3.36856000      -5.24068000       0.07738089      -0.56909159      -0.23398132
Zn       1.56967000       4.36645000      -2.62331000      -0.04914841       0.17079234       0.23714155
Zn       4.70900000       4.36645000      -2.62350000       0.03242717      -0.10098116       0.18372909
Zn       1.56967000       4.36645000      -7.85787000       0.00753675       0.24311052       0.09795629
Zn       4.70900000       4.36645000      -7.85805000       0.04243329      -0.11829831      -0.11386456
Zn       1.64284000       6.14570000      -0.09230000      -0.54057259       1.65983227       0.58831647
Zn       4.74725000       6.36684000     -10.25624000       0.27651764      -1.32472897      -1.23303751
Zn       1.73908000       6.31130000      -5.17464000      -1.44882706      -0.03414368      -0.74979607
Zn       4.55208000       6.43364000      -5.32938000       2.02609238      -0.74866569      -0.43014343
Zn       3.21512000       7.12577000      -2.70546000      -0.26886342       0.47834388       2.20548690
Zn       6.22670000       7.12511000      -2.76577000      -0.05158370       0.02449133       0.93637769
Zn       3.27809000       7.33839000      -7.83097000      -1.06388745       0.02236818      -0.92140807
Zn       0.09661000       7.22711000      -8.09007000       1.38564658       1.35563569      -1.32638625
Zn       0.21934000      10.49823000      -0.42786000      -0.26799259      -0.70414808       2.30849276
Zn       3.37105000       9.35140000      -0.06075000      -0.03003452      -0.83511144      -0.87218074
Zn       6.26127000       9.50649000      -5.20615000       2.26241589      -0.11471684      -1.33143016
Zn       3.18243000       9.47244000      -5.44522000       0.15386292       0.08193595       1.09652120
Zn       1.98894000      10.03874000      -2.90164000      -0.50141629       0.72805045      -1.60917684
Zn       5.20691000       9.77521000      -2.87455000      -2.70502300       0.25713040      -0.44554465
Zn       1.78311000      10.07785000      -8.05636000       0.31373563      -0.20494238       0.19904747
Zn       5.01044000       9.89274000      -8.21031000      -0.59718765       0.96848628      -1.25089987
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.94098656 magmom=6.95e-05 free_energy=-276.9415692 stress="-0.009189343427473387 0.0008344522961097998 -0.0003747389533746966 0.0008344522961097998 0.019298854813248317 -0.0029185688826648495 -0.0003747389533746966 -0.0029185688826648495 0.004532519084178114" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00345649       0.00450750       0.73620613
O        4.70901000       0.37493000      -1.99708000       0.00391121       0.02658866       0.73300083
O        1.56967000       0.37493000      -7.23145000       0.00952284       0.00100292       0.72284850
O        4.70901000       0.37493000      -7.23163000      -0.00473701       0.00154448       0.72314503
O        3.13933000       1.37281000      -4.61426000       0.00442011      -0.13225116       0.11329304
O        6.27867000       1.37281000      -4.61445000      -0.00168292      -0.11938808       0.11993324
O        3.13933000       1.37281000      -9.84882000      -0.00965196      -0.10051758       0.09516796
O        6.27867000       1.37281000      -9.84900000       0.01214326      -0.09374677       0.08601671
O        0.00000000       3.36856000      -1.99680000       0.22694726      -0.54120807       0.05823119
O        3.13934000       3.36856000      -1.99698000      -0.05905290      -0.51631092       0.07595902
O        0.00000000       3.36856000      -7.23136000       0.03212494      -0.64878684      -0.02058035
O        3.13934000       3.36856000      -7.23154000       0.04011075      -0.51663644      -0.01694922
O        1.56967000       4.36645000      -4.61417000       0.04969782       0.06845293       0.41249618
O        4.70900000       4.36645000      -4.61435000      -0.10795759       0.93540192      -0.08670659
O        1.56967000       4.36645000      -9.84873000       0.03027548      -0.11788227       0.20778126
O        4.70900000       4.36645000      -9.84891000      -0.12564366      -0.18936422       0.14558545
O        1.71534000       6.27618000      -2.07113000      -0.97777705      -0.55036386       0.00428607
O        4.83994000       6.06909000      -1.75910000      -0.40695878       1.45282993      -1.73457054
O        1.54116000       6.22905000      -6.88846000       0.63875376       0.14632090      -4.17397206
O        4.87227000       6.21701000      -7.40705000      -0.04444351       1.04718129       0.98617930
O        3.10612000       7.41688000      -4.74988000       1.30442782       1.53739549       1.32306196
O        0.19354000       7.51007000      -4.66892000      -2.23944819       0.00803523       1.28246331
O        2.98848000       7.40711000      -9.89688000       1.16057048      -0.36914215       0.69344849
O        0.04512000       7.40905000     -10.01442000      -0.16036550      -0.86848621      -1.66834391
O        0.39884000       9.44324000      -1.98774000      -0.00778252      -0.48145529      -0.21376007
O        3.48362000       9.04498000      -2.08986000      -0.61860319       0.07842570      -0.32459416
O        0.22078000       9.14769000      -7.39044000      -0.03013887       0.94931597       0.77353464
O        3.24021000       9.31034000      -7.41664000       1.00086869      -0.58956900       1.13278919
O        1.68233000      10.40575000      -4.57086000      -0.64144289       0.02542143      -2.15043406
O        4.73711000      10.37530000      -4.59550000      -0.30396245       0.27942656      -0.44835414
O        1.93629000      10.59421000     -10.02747000       0.17142349      -0.10431043       0.61225236
O        4.85587000      10.45455000     -10.00825000      -0.30224403      -0.08874680       0.42102209
Zn       1.56967000       0.37493000      -0.00603000       0.00138646       0.98519715      -1.40796708
Zn       4.70901000       0.37493000      -0.00622000       0.00013466       0.99340598      -1.40333558
Zn       1.56967000       0.37493000      -5.24059000       0.00053876       0.99765099      -1.40976337
Zn       4.70901000       0.37493000      -5.24077000       0.00114252       0.99658166      -1.41138356
Zn       3.13933000       1.37281000      -2.62340000      -0.00936893      -0.18976042       0.67388497
Zn       6.27867000       1.37281000      -2.62359000       0.01674382      -0.18870461       0.67387431
Zn       3.13933000       1.37281000      -7.85796000       0.00920629      -0.17523682       0.71041782
Zn       6.27867000       1.37281000      -7.85814000      -0.00476645      -0.12643686       0.72837385
Zn       0.00000000       3.36856000      -0.00594000      -0.19912013      -0.53085276      -0.29538594
Zn       3.13934000       3.36856000      -0.00613000       0.21406556      -0.60685468      -0.28614396
Zn       0.00000000       3.36856000      -5.24050000       0.04801337      -0.29485970      -0.35432737
Zn       3.13934000       3.36856000      -5.24068000      -0.05532579      -0.44106789      -0.27606501
Zn       1.56967000       4.36645000      -2.62331000       0.02642944      -0.53596421      -0.12194754
Zn       4.70900000       4.36645000      -2.62350000      -0.09898210      -0.76564628      -0.21458471
Zn       1.56967000       4.36645000      -7.85787000      -0.07750133       0.61302852       0.70936104
Zn       4.70900000       4.36645000      -7.85805000       0.05000257      -0.69417785       0.03578121
Zn       1.63766000       6.15621000      -0.11367000      -0.71669785       1.23811914       0.36807062
Zn       4.70587000       6.29477000     -10.32352000       0.07882551       0.68993329       0.46977462
Zn       1.64308000       6.33480000      -5.05994000      -1.33444420      -1.21621050       0.30239709
Zn       4.52038000       6.40081000      -5.35256000       2.46729425      -0.99954564      -0.70501849
Zn       3.23018000       7.14837000      -2.71350000       1.10356780       0.67710511      -0.02994193
Zn       6.26635000       7.01098000      -2.70961000       0.24753218       0.74320955      -0.26916680
Zn       3.28838000       7.20744000      -7.83651000      -1.38091850       0.43307774      -0.32208904
Zn       0.26550000       7.27407000      -8.24873000       0.43367746      -0.51116843       2.95167436
Zn       0.25578000      10.40971000      -0.37895000      -0.10258735      -0.45297076       1.11537348
Zn       3.39499000       9.24515000      -0.17739000      -0.35200428       0.62873893       1.02022913
Zn       6.23293000       9.53702000      -5.33100000       1.93304250      -0.64791511      -0.59311992
Zn       3.20466000       9.50248000      -5.36016000      -0.50285193      -0.14032320      -0.37032167
Zn       1.96875000      10.13790000      -2.83213000       0.39285960      -0.86370168       0.88058959
Zn       5.09058000       9.65972000      -2.92238000      -0.04490435       0.32364449       0.16976836
Zn       1.75391000      10.18561000      -8.14791000      -0.77253418      -0.33797959      -1.26135051
Zn       4.92670000       9.94076000      -8.17650000      -0.01921675      -0.13400038      -0.69809481
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.8899585 magmom=-0.0002145 free_energy=-276.89132453 stress="-0.0068431339639230876 -0.0014884462356024415 0.0006479440821459776 -0.0014884462356024415 0.01935045773824838 -0.0029238150645719374 0.0006479440821459776 -0.0029238150645719374 0.008023101781114194" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00265170       0.02857749       0.73035270
O        4.70901000       0.37493000      -1.99708000       0.00792715       0.02251136       0.72963643
O        1.56967000       0.37493000      -7.23145000       0.00293535       0.00845815       0.72290948
O        4.70901000       0.37493000      -7.23163000      -0.00174680      -0.00018289       0.72546493
O        3.13933000       1.37281000      -4.61426000      -0.02052662      -0.10613831       0.11390880
O        6.27867000       1.37281000      -4.61445000       0.01548152      -0.09955893       0.12145542
O        3.13933000       1.37281000      -9.84882000       0.00498659      -0.09124756       0.09325811
O        6.27867000       1.37281000      -9.84900000      -0.00662606      -0.07597563       0.08461277
O        0.00000000       3.36856000      -1.99680000       0.09103551      -0.46532737       0.05414225
O        3.13934000       3.36856000      -1.99698000       0.08323405      -0.55841545       0.07368030
O        0.00000000       3.36856000      -7.23136000       0.03888603      -0.59229228      -0.01139191
O        3.13934000       3.36856000      -7.23154000       0.04320696      -0.55140805       0.00244516
O        1.56967000       4.36645000      -4.61417000      -0.00450821       0.22958440       0.03913383
O        4.70900000       4.36645000      -4.61435000      -0.11545301       0.46877493       0.04660728
O        1.56967000       4.36645000      -9.84873000       0.11428861       0.15719057      -0.14796179
O        4.70900000       4.36645000      -9.84891000      -0.14878292      -0.01549815       0.12591662
O        1.74416000       6.16114000      -2.15325000      -0.08629600       1.18573442       0.79461847
O        4.80853000       6.22512000      -1.92272000      -1.18185262      -0.65328253       0.57097257
O        1.63128000       6.21370000      -7.19228000      -0.10343716       0.09875998       0.66632096
O        4.82603000       6.26003000      -7.20987000       0.54182936      -0.20245530      -2.08538696
O        3.27529000       7.63370000      -4.71384000      -1.18590439      -1.93247272       0.62100932
O        6.09490000       7.42207000      -4.52697000       1.00662831      -0.35736671      -0.37724376
O        3.01634000       7.46508000      -9.76941000       0.66688112      -0.87067653      -0.92613026
O        0.07595000       7.31154000     -10.12304000      -0.72497071      -0.23102626       0.42028218
O        0.38242000       9.35847000      -2.01494000      -0.25211979       0.13550592       0.07718630
O        3.50218000       8.95175000      -2.07506000      -1.56101505       1.41517520       0.01615615
O        0.28448000       9.11716000      -7.27658000      -0.51586090       0.87798497      -2.27179008
O        3.19556000       9.21383000      -7.33927000       0.51185280       0.78804972      -0.47510593
O        1.49782000      10.33448000      -4.76501000       1.96640801       0.68936399       1.92777678
O        4.69253000      10.50675000      -4.64336000       0.88140973      -0.68139397       0.19830740
O        1.96976000      10.81304000     -10.09267000       0.32952984      -0.69180409       0.51910742
O        4.90479000      10.30162000     -10.00751000      -0.97379211       0.14885075       0.22370726
Zn       1.56967000       0.37493000      -0.00603000       0.00566303       0.98583043      -1.40607640
Zn       4.70901000       0.37493000      -0.00622000      -0.00714610       0.98143402      -1.40549390
Zn       1.56967000       0.37493000      -5.24059000       0.00133581       0.98089507      -1.41561655
Zn       4.70901000       0.37493000      -5.24077000      -0.00222736       0.99228379      -1.41824770
Zn       3.13933000       1.37281000      -2.62340000       0.00563082      -0.18576754       0.68357901
Zn       6.27867000       1.37281000      -2.62359000      -0.00133895      -0.22018375       0.67196690
Zn       3.13933000       1.37281000      -7.85796000       0.00193601      -0.16719015       0.71424407
Zn       6.27867000       1.37281000      -7.85814000      -0.00029335      -0.14826636       0.72703008
Zn       0.00000000       3.36856000      -0.00594000       0.01983774      -0.54252686      -0.27809150
Zn       3.13934000       3.36856000      -0.00613000      -0.02028176      -0.61436207      -0.29573560
Zn       0.00000000       3.36856000      -5.24050000      -0.14098940      -0.42843828      -0.36320449
Zn       3.13934000       3.36856000      -5.24068000       0.12704545      -0.44730161      -0.31978556
Zn       1.56967000       4.36645000      -2.62331000      -0.00389751      -1.64641327      -0.13375254
Zn       4.70900000       4.36645000      -2.62350000      -0.10644110      -0.26182986      -0.07463988
Zn       1.56967000       4.36645000      -7.85787000      -0.07021879      -0.05289298       0.26105288
Zn       4.70900000       4.36645000      -7.85805000       0.13042904       0.14012713       0.32097261
Zn       1.59880000       6.23135000      -0.11275000       0.27529107       0.16604309      -0.12404997
Zn       4.67316000       6.25677000     -10.37200000       0.24947254       0.84067562      -0.09056769
Zn       1.48428000       6.30682000      -4.97710000       0.24272104       1.15649457      -1.30061893
Zn       4.61241000       6.32718000      -5.39597000       0.28443339       0.29377131       1.73160253
Zn       3.29048000       7.19472000      -2.71576000      -0.16623117      -0.62398784      -1.11592237
Zn       0.04126000       6.95222000      -2.67144000       0.93101648       1.45635969      -0.10216002
Zn       3.22816000       7.11471000      -7.85759000       0.11490218       1.08990464       0.43838061
Zn       0.44064000       7.30274000      -8.25933000      -1.00295580       0.24522785       0.97465115
Zn       0.29133000      10.30199000      -0.28017000       0.32715125      -0.65588843      -0.49386725
Zn       3.40060000       9.17707000      -0.23165000      -0.15538273       0.95052732       1.86349798
Zn       0.02251000       9.52841000      -5.47169000      -1.29873564      -0.28283350       1.12201412
Zn       3.19857000       9.52428000      -5.30246000      -0.61734009       0.14290254      -0.73838350
Zn       1.95822000      10.18519000      -2.75257000      -0.55579278      -0.87522967      -1.83962254
Zn       4.98297000       9.58230000      -2.97260000       1.70113798       1.08421644      -1.13177490
Zn       1.70086000      10.25448000      -8.27938000       0.44017077      -1.22467341       0.29293183
Zn       4.83812000       9.98077000      -8.18754000      -0.12987895      -1.20690705       0.84172933
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.52705048 magmom=0.0008424 free_energy=-276.52747504 stress="-0.011909516436753639 0.0029690996911593435 -0.0018334544780295426 0.0029690996911593435 0.018253728165997716 0.0011403242665516742 -0.0018334544780295426 0.0011403242665516742 0.0046853134557984935" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.01082892       0.02262116       0.70507785
O        4.70901000       0.37493000      -1.99708000       0.01129834       0.02414191       0.70282527
O        1.56967000       0.37493000      -7.23145000       0.00466797       0.01604872       0.74649390
O        4.70901000       0.37493000      -7.23163000      -0.00246662       0.00289258       0.75020745
O        3.13933000       1.37281000      -4.61426000      -0.02124558      -0.05814049       0.09905447
O        6.27867000       1.37281000      -4.61445000       0.01328101      -0.08008204       0.11160621
O        3.13933000       1.37281000      -9.84882000       0.00477992      -0.19798229       0.11144005
O        6.27867000       1.37281000      -9.84900000      -0.00690738      -0.14700346       0.09783818
O        0.00000000       3.36856000      -1.99680000       0.04332700      -0.35685964      -0.08457505
O        3.13934000       3.36856000      -1.99698000      -0.00671001      -0.54225233      -0.07736130
O        0.00000000       3.36856000      -7.23136000       0.07633769      -0.54776815       0.12463147
O        3.13934000       3.36856000      -7.23154000       0.07399260      -0.47871773       0.13497257
O        1.56967000       4.36645000      -4.61417000      -0.15317560       0.64677663      -0.06170714
O        4.70900000       4.36645000      -4.61435000      -0.06696213       0.25384414      -0.10980690
O        1.56967000       4.36645000      -9.84873000       0.11440757       0.18879818      -0.25048226
O        4.70900000       4.36645000      -9.84891000      -0.14897075      -0.26379834       0.02629800
O        1.72790000       6.24380000      -2.06931000       0.52355123      -0.35391873      -0.03337889
O        4.64139000       6.24890000      -1.98513000       1.73469910      -0.99983621       0.72436052
O        1.68433000       6.17791000      -7.38383000      -0.61271896      -0.06574789       2.31807403
O        4.89476000       6.29877000      -7.36001000       0.26472002       0.14324346       0.36889737
O        3.17509000       7.49150000      -4.59166000      -1.16039044      -0.66024830      -2.20376782
O        5.94435000       7.30029000      -4.44167000       2.08435707       1.06853571      -0.75543398
O        3.18711000       7.33952000      -9.82793000      -1.08987925       0.41577201      -0.26684896
O        6.24507000       7.18810000     -10.21895000       1.04343245       1.26171984       1.80664208
O        0.29941000       9.30180000      -2.02635000      -0.46894726       0.19506790       0.27876298
O        3.21866000       9.13777000      -2.08604000       2.01109684      -0.53552822       0.29393880
O        0.23114000       9.30184000      -7.55478000       0.09497287      -0.24570145       0.88443604
O        3.25975000       9.25996000      -7.32006000      -1.27822661      -0.11849141       0.39169417
O        1.63151000      10.37826000      -4.61367000      -0.97808559       0.02277083      -0.61687981
O        4.83145000      10.47702000      -4.68533000      -0.08972269      -0.83692849      -0.81027513
O        2.06209000      10.87009000     -10.05422000      -0.74681441      -0.72389220      -0.80252695
O        4.79077000      10.20628000      -9.97144000       1.73007710       0.82261723      -0.49213741
Zn       1.56967000       0.37493000      -0.00603000       0.00745258       1.00782700      -1.38475991
Zn       4.70901000       0.37493000      -0.00622000      -0.00910076       1.00494017      -1.38374998
Zn       1.56967000       0.37493000      -5.24059000      -0.00185555       0.97688817      -1.41985633
Zn       4.70901000       0.37493000      -5.24077000       0.00093774       0.98774280      -1.42328098
Zn       3.13933000       1.37281000      -2.62340000       0.00157076      -0.17097934       0.72264287
Zn       6.27867000       1.37281000      -2.62359000      -0.00107808      -0.23499733       0.69636415
Zn       3.13933000       1.37281000      -7.85796000       0.00215190      -0.18053589       0.65742760
Zn       6.27867000       1.37281000      -7.85814000       0.00123865      -0.15897779       0.67353882
Zn       0.00000000       3.36856000      -0.00594000       0.04686054      -0.33046007      -0.12892264
Zn       3.13934000       3.36856000      -0.00613000      -0.05051606      -0.40282760      -0.18453921
Zn       0.00000000       3.36856000      -5.24050000      -0.12167420      -0.61998490      -0.38687653
Zn       3.13934000       3.36856000      -5.24068000       0.11379912      -0.50688568      -0.35507355
Zn       1.56967000       4.36645000      -2.62331000       0.19198388      -0.61141359       0.26034161
Zn       4.70900000       4.36645000      -2.62350000      -0.13234692      -0.08312048       0.11526294
Zn       1.56967000       4.36645000      -7.85787000      -0.17171404      -1.12429911      -0.29642888
Zn       4.70900000       4.36645000      -7.85805000       0.15450765       0.14560954      -0.00718338
Zn       1.57775000       6.31495000      -0.11496000       0.74059187      -0.56010171       0.30176585
Zn       4.65147000       6.26229000     -10.42021000       0.01556607      -0.65062780      -0.38230767
Zn       1.34747000       6.33431000      -4.96140000       1.19012517       0.42890635      -0.79387631
Zn       4.71996000       6.25941000      -5.37499000      -1.35692697      -0.31481478      -0.66320675
Zn       3.33584000       7.22505000      -2.77394000      -1.27020573       0.65907215       0.33084671
Zn       0.12615000       6.97480000      -2.63218000      -1.13863510       1.20315203       1.20426184
Zn       3.18780000       7.09570000      -7.85957000       2.06082416       1.59805374      -0.09152612
Zn       0.54224000       7.34485000      -8.19715000      -2.89197040       0.72613167      -1.16036791
Zn       0.33626000      10.16234000      -0.20855000      -0.72820259      -0.40724736      -0.53160103
Zn       3.39313000       9.16195000      -0.18356000      -0.46957092       0.13713527       0.43495469
Zn       0.04657000       9.51104000      -5.55133000       0.43461030       0.66608861       0.71732568
Zn       3.16539000       9.54412000      -5.28944000       0.66253663      -0.43145326      -0.71764690
Zn       1.91404000      10.18027000      -2.77278000      -1.81573204       0.10448388      -1.00917439
Zn       4.96601000       9.56335000      -3.06894000       0.37431953       0.33143016       0.88484919
Zn       1.67018000      10.25411000      -8.39158000       0.87877886      -0.77560957       1.21321474
Zn       4.75008000       9.95544000      -8.15647000       0.29472739      -0.28507821      -0.00448804
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.41157945 magmom=6.69e-05 free_energy=-276.41281484 stress="-0.013767669976975363 0.0029844433178736847 -0.00016363778287383185 0.0029844433178736847 0.021965044741713912 -0.0034284106438011008 -0.00016363778287383185 -0.0034284106438011008 0.005799302011634996" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00625543       0.00565727       0.71295742
O        4.70901000       0.37493000      -1.99708000       0.00865972       0.03090499       0.71001772
O        1.56967000       0.37493000      -7.23145000       0.01017704       0.01634859       0.73589004
O        4.70901000       0.37493000      -7.23163000      -0.00707135       0.00209585       0.73846659
O        3.13933000       1.37281000      -4.61426000       0.01136336      -0.08204653       0.09781873
O        6.27867000       1.37281000      -4.61445000      -0.02190480      -0.13834544       0.11377389
O        3.13933000       1.37281000      -9.84882000       0.00531101      -0.18933887       0.11196619
O        6.27867000       1.37281000      -9.84900000      -0.00748722      -0.17465873       0.09841255
O        0.00000000       3.36856000      -1.99680000       0.14036949      -0.40005957      -0.04308880
O        3.13934000       3.36856000      -1.99698000       0.00278219      -0.54706839      -0.06385901
O        0.00000000       3.36856000      -7.23136000      -0.06360631      -0.57895535       0.10859315
O        3.13934000       3.36856000      -7.23154000       0.21607870      -0.42733815       0.08197627
O        1.56967000       4.36645000      -4.61417000      -0.34813502       0.17377277       0.26442963
O        4.70900000       4.36645000      -4.61435000       0.05636152       0.10502311      -0.06284000
O        1.56967000       4.36645000      -9.84873000       0.07261333       0.42850128      -0.12143978
O        4.70900000       4.36645000      -9.84891000      -0.10882552      -0.19498445       0.01717752
O        1.82162000       6.31075000      -1.98279000      -0.12872129      -0.55635236      -0.95622525
O        4.76418000       6.11622000      -1.93225000       0.31122736       1.92243036      -1.03790517
O        1.62185000       6.18146000      -7.08205000       0.32194802       1.12761486      -0.89180874
O        5.02896000       6.37259000      -7.52773000      -0.95907311      -0.04257134       1.47873977
O        2.85141000       7.13581000      -4.83014000       4.54346019       2.02151228       1.24091670
O        6.16694000       7.40479000      -4.51990000      -2.39947742       1.36427988       0.52245757
O        3.15121000       7.29548000      -9.95945000       0.05871285       1.05134261       1.32141489
O        0.01627000       7.30568000      -9.92079000      -0.21913447      -0.02784111      -1.90659203
O        0.11777000       9.27106000      -1.98292000       1.23156334      -0.38930821      -0.35085411
O        3.29163000       9.29654000      -2.05328000       0.39529260      -0.77454535      -0.93505116
O        0.16615000       9.46351000      -7.73503000       0.10624601      -0.87696681       2.51284514
O        3.07468000       9.31967000      -7.25449000      -0.01290575      -0.25247713      -0.86098199
O        1.65252000      10.47103000      -4.61813000      -0.61974433      -0.20580482      -1.51214137
O        4.93446000      10.25851000      -4.88330000      -2.37926381       0.50199766       0.66398080
O        2.02201000      10.74717000     -10.18162000       0.29539042      -0.56011206      -0.27427893
O        4.95241000      10.26014000     -10.01722000      -1.81475382      -0.04951054       1.19793540
Zn       1.56967000       0.37493000      -0.00603000       0.00288294       1.01188458      -1.38903508
Zn       4.70901000       0.37493000      -0.00622000      -0.00539337       1.00843184      -1.38294466
Zn       1.56967000       0.37493000      -5.24059000      -0.01089065       1.00060825      -1.40581643
Zn       4.70901000       0.37493000      -5.24077000       0.00946304       0.98865761      -1.41013068
Zn       3.13933000       1.37281000      -2.62340000      -0.01155183      -0.16682493       0.70716648
Zn       6.27867000       1.37281000      -2.62359000       0.01482810      -0.21006837       0.68001539
Zn       3.13933000       1.37281000      -7.85796000       0.00937018      -0.19156385       0.65566813
Zn       6.27867000       1.37281000      -7.85814000      -0.00634081      -0.14261927       0.68045647
Zn       0.00000000       3.36856000      -0.00594000       0.06640231      -0.33455249      -0.13539457
Zn       3.13934000       3.36856000      -0.00613000      -0.07614043      -0.40278229      -0.19038884
Zn       0.00000000       3.36856000      -5.24050000       0.24577056      -0.61231672      -0.32950523
Zn       3.13934000       3.36856000      -5.24068000      -0.24417925      -0.39202033      -0.30177421
Zn       1.56967000       4.36645000      -2.62331000       0.20674574      -0.13705258       0.04865985
Zn       4.70900000       4.36645000      -2.62350000      -0.13355011      -1.03727265      -0.17161637
Zn       1.56967000       4.36645000      -7.85787000      -0.13666441       0.09719477      -0.01329027
Zn       4.70900000       4.36645000      -7.85805000       0.23038638       0.33951734      -0.07513632
Zn       1.59223000       6.38085000      -0.09694000      -0.73539708      -0.93724129       0.70516527
Zn       4.64535000       6.23895000      -0.02668000       1.23720475      -0.03774588       0.87716514
Zn       1.25996000       6.38299000      -5.00922000       0.48723868      -2.84023581      -1.91189700
Zn       4.77700000       6.17135000      -5.36555000      -0.83726781       0.99990195      -0.63844696
Zn       3.32375000       7.28424000      -2.84529000      -0.17837401      -0.03210653      -0.18217078
Zn       0.17093000       7.08239000      -2.51715000      -0.92879887       1.01635641       0.06477663
Zn       3.24978000       7.16284000      -7.85925000       0.00290626      -0.11143219       0.33511401
Zn       0.49658000       7.43025000      -8.17652000      -0.76064370      -0.76126673       1.89315392
Zn       0.35265000       9.96207000      -0.15696000      -0.17655364      -0.44832670      -0.80658221
Zn       3.36417000       9.16644000      -0.08471000       0.54360557       0.98253995      -0.30291749
Zn       0.10272000       9.51575000      -5.60524000       2.37870090      -0.62078028      -0.80407741
Zn       3.15341000       9.54630000      -5.31772000       0.17433511      -0.32384361      -0.06234938
Zn       1.75387000      10.16197000      -2.84240000      -0.41404117      -0.94937880       1.12209480
Zn       4.97378000       9.56890000      -3.14327000      -0.59183058       0.52922103       0.55197125
Zn       1.69435000      10.20421000      -8.45662000       1.02953456       0.17454073       0.70309833
Zn       4.65408000       9.89942000      -8.11680000      -0.08295483       0.25738056      -1.22373537
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.18535752 magmom=-6.58e-05 free_energy=-276.18565199 stress="-0.011500955981244586 -0.0012509297314544862 -0.0030121298846504806 -0.0012509297314544862 0.021455591651833947 -0.00232534754385551 -0.0030121298846504806 -0.00232534754385551 0.007591249486543501" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00245992       0.01712480       0.73391556
O        4.70901000       0.37493000      -1.99708000       0.00516087       0.01520861       0.73366685
O        1.56967000       0.37493000      -7.23145000       0.01114665       0.05458100       0.70825571
O        4.70901000       0.37493000      -7.23163000      -0.00473890       0.05255054       0.70863109
O        3.13933000       1.37281000      -4.61426000       0.00759137      -0.09130579       0.08158429
O        6.27867000       1.37281000      -4.61445000      -0.01073873      -0.17817624       0.09170023
O        3.13933000       1.37281000      -9.84882000       0.01094078      -0.09627173       0.12620056
O        6.27867000       1.37281000      -9.84900000      -0.00932881      -0.08782147       0.11824698
O        0.00000000       3.36856000      -1.99680000       0.09980045      -0.44199977       0.08151732
O        3.13934000       3.36856000      -1.99698000       0.19643235      -0.50746629       0.04833014
O        0.00000000       3.36856000      -7.23136000      -0.01782558      -0.34760647      -0.00721156
O        3.13934000       3.36856000      -7.23154000       0.12809639      -0.21054674      -0.02713902
O        1.56967000       4.36645000      -4.61417000      -0.40816441       0.14946170       0.06924302
O        4.70900000       4.36645000      -4.61435000       0.22309549      -0.49600079       0.05926614
O        1.56967000       4.36645000      -9.84873000       0.02538107       0.69411045       0.08112760
O        4.70900000       4.36645000      -9.84891000      -0.08328820       0.12977367       0.06869450
O        1.89893000       6.26279000      -2.05233000      -0.74915254       0.10247455       0.31967327
O        4.95479000       6.27910000      -2.03999000      -1.86174074      -0.90076101       0.40290520
O        1.61177000       6.41121000      -6.97107000       0.46253458      -0.68815290      -2.75874257
O        4.99417000       6.43012000      -7.40361000      -0.15504283      -0.90369506       0.29090532
O        3.20292000       7.07251000      -4.91836000      -1.07093202       1.09551182       1.37839789
O        6.10956000       7.72952000      -4.54962000       0.87386479      -1.64231030       0.11518492
O        3.08817000       7.43864000      -9.83518000       0.96398298      -1.16265924       0.31268410
O        0.07016000       7.47434000      -9.95659000      -0.48089830      -0.19213255      -0.56896777
O        0.14832000       9.17782000      -1.99922000       0.37895350       0.57371173      -0.15444288
O        3.50373000       9.24175000      -2.11660000      -2.24241521      -0.50155912       0.16582219
O        0.11757000       9.46045000      -7.47201000      -0.23807736      -0.25078194      -2.69504943
O        2.86309000       9.29977000      -7.31655000       1.95384063      -0.78768505       0.11522197
O        1.54386000      10.54523000      -4.90630000       1.18174817       0.13967795       2.60826424
O        4.73696000      10.09892000      -5.01017000       2.70410060       1.22043971       0.90466874
O        1.99839000      10.51359000     -10.37568000      -0.68734078       0.87305543       1.12022834
O        4.89121000      10.32705000      -9.87127000       0.38954299      -0.16070390      -0.69963899
Zn       1.56967000       0.37493000      -0.00603000       0.00165861       0.98353850      -1.42187812
Zn       4.70901000       0.37493000      -0.00622000      -0.00106503       0.97681670      -1.42118390
Zn       1.56967000       0.37493000      -5.24059000      -0.01484022       0.99437775      -1.37928691
Zn       4.70901000       0.37493000      -5.24077000       0.01633880       0.98593019      -1.38035964
Zn       3.13933000       1.37281000      -2.62340000       0.00234506      -0.17336143       0.69906401
Zn       6.27867000       1.37281000      -2.62359000       0.00818634      -0.18616443       0.67741310
Zn       3.13933000       1.37281000      -7.85796000       0.00421614      -0.27370639       0.65626321
Zn       6.27867000       1.37281000      -7.85814000       0.00072794      -0.23386767       0.67635123
Zn       0.00000000       3.36856000      -0.00594000       0.13686520      -0.48380179      -0.29908221
Zn       3.13934000       3.36856000      -0.00613000      -0.14112428      -0.49740274      -0.32448106
Zn       0.00000000       3.36856000      -5.24050000       0.18790400      -0.59400208      -0.15216409
Zn       3.13934000       3.36856000      -5.24068000      -0.19592913      -0.29926326      -0.16261449
Zn       1.56967000       4.36645000      -2.62331000       0.10678023       0.17032692      -0.00713015
Zn       4.70900000       4.36645000      -2.62350000      -0.01463015       0.25323304       0.07458599
Zn       1.56967000       4.36645000      -7.85787000      -0.06569164       0.79605423       0.33614094
Zn       4.70900000       4.36645000      -7.85805000       0.21897304       0.58565079       0.06580789
Zn       1.57987000       6.40216000      -0.04541000       0.14416449      -0.70224980      -0.30612161
Zn       4.69810000       6.20707000      -0.07472000       0.20358503       1.16462069       0.37807030
Zn       1.20901000       6.33606000      -5.13306000       1.01297259       0.69004286       0.93476729
Zn       4.78838000       6.12867000      -5.39277000       0.19098044       1.49091810      -0.11766741
Zn       3.29971000       7.35319000      -2.92790000       0.33927820      -0.18655509      -0.25459861
Zn       0.17578000       7.26283000      -2.38444000       1.25537587       0.42837551      -1.24971184
Zn       3.32532000       7.24416000      -7.84104000      -0.99337095       0.06104161       0.59721032
Zn       0.38843000       7.49097000      -8.05879000      -0.71221421      -0.32366168       0.63242156
Zn       0.33534000       9.71232000      -0.13579000      -2.12918799      -0.53542848       0.30355883
Zn       3.36094000       9.21952000      -0.00236000       1.40685631       0.20670789      -1.80435239
Zn       0.25610000       9.49930000      -5.68479000      -1.37138869      -0.69551623       2.07834363
Zn       3.13483000       9.52288000      -5.36022000      -2.42828954      -0.98432318      -0.37555127
Zn       1.54065000      10.10532000      -2.88239000       1.57872368      -0.21787837      -1.38433323
Zn       4.96218000       9.60343000      -3.20020000       0.35170519       0.40821363      -0.96367197
Zn       1.76348000      10.15550000      -8.49063000      -1.51281749       0.66827945      -0.47781441
Zn       4.55424000       9.84994000      -8.13027000       0.81392298       0.05300914       0.83886109
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.7336457 magmom=0.0001803 free_energy=-276.73373348 stress="-0.006956655087398965 0.00016215392025273524 0.0004295308027003761 0.00016215392025273524 0.018253933393059286 -0.0018818913975255033 0.0004295308027003761 -0.0018818913975255033 0.0037436108554655552" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00054646       0.00733637       0.72659133
O        4.70901000       0.37493000      -1.99708000       0.00323095      -0.00016987       0.72763702
O        1.56967000       0.37493000      -7.23145000       0.00675526       0.05962778       0.72056552
O        4.70901000       0.37493000      -7.23163000      -0.00441700       0.05254316       0.72121349
O        3.13933000       1.37281000      -4.61426000      -0.00589078      -0.07576343       0.06799283
O        6.27867000       1.37281000      -4.61445000       0.00026545      -0.13394951       0.07338128
O        3.13933000       1.37281000      -9.84882000       0.00723498      -0.11442918       0.14150060
O        6.27867000       1.37281000      -9.84900000      -0.00655275      -0.11072682       0.13714766
O        0.00000000       3.36856000      -1.99680000       0.05423091      -0.52352832       0.02680144
O        3.13934000       3.36856000      -1.99698000       0.13823716      -0.59668231       0.00372233
O        0.00000000       3.36856000      -7.23136000       0.07121115      -0.30468630       0.04503911
O        3.13934000       3.36856000      -7.23154000       0.05809565      -0.19148967       0.02901137
O        1.56967000       4.36645000      -4.61417000      -0.30537959       0.66714229      -0.35840180
O        4.70900000       4.36645000      -4.61435000       0.15757442      -0.12505814      -0.10425851
O        1.56967000       4.36645000      -9.84873000      -0.04718287       0.63998194       0.03049265
O        4.70900000       4.36645000      -9.84891000       0.04309947       0.26515125       0.09723007
O        1.81420000       6.24725000      -2.06778000      -0.37098213       0.36540430       0.33925056
O        4.83349000       6.32365000      -2.08403000       0.05691368      -0.36471584       0.18140812
O        1.68822000       6.43984000      -7.32389000      -0.52894322      -1.49873700       1.01695408
O        4.92619000       6.32131000      -7.26123000       0.60634939      -0.04625119      -1.45561436
O        3.39952000       7.29697000      -4.76861000      -1.81113836       0.33369619      -2.57847742
O        6.19233000       7.71994000      -4.55418000       1.27267859      -1.45647009      -0.52623697
O        3.22424000       7.38290000      -9.70372000      -0.01311028      -0.36673795      -1.58912934
O        0.01348000       7.55153000     -10.19239000       0.17343983      -1.15639847       1.20418975
O        0.21151000       9.22622000      -2.01649000      -1.88108312       0.97504217       0.28239481
O        3.30953000       9.13856000      -2.18398000       0.04507502       1.03242018       0.21462510
O        0.06620000       9.41068000      -7.61365000       0.92438801       0.25668892       0.44495854
O        2.98861000       9.17190000      -7.36286000      -0.99134666       0.68919716       0.88156785
O        1.63181000      10.60142000      -4.71271000       0.32014151      -0.29785572      -0.79086286
O        4.87750000      10.17323000      -4.99965000      -0.57222459       0.36599710      -0.94914965
O        1.86468000      10.45813000     -10.33478000      -0.11905379       0.23812589       0.35050722
O        4.86725000      10.36245000      -9.85515000       0.39345468      -0.06215400      -0.37667452
Zn       1.56967000       0.37493000      -0.00603000      -0.00196275       0.98299526      -1.42757765
Zn       4.70901000       0.37493000      -0.00622000      -0.00008296       0.97853277      -1.42895923
Zn       1.56967000       0.37493000      -5.24059000      -0.01186567       0.98067377      -1.38353758
Zn       4.70901000       0.37493000      -5.24077000       0.01050582       0.98308105      -1.38285813
Zn       3.13933000       1.37281000      -2.62340000       0.00462532      -0.14434858       0.73807817
Zn       6.27867000       1.37281000      -2.62359000      -0.00042728      -0.16133300       0.71992745
Zn       3.13933000       1.37281000      -7.85796000      -0.00213328      -0.27895625       0.63967307
Zn       6.27867000       1.37281000      -7.85814000       0.00488997      -0.25934893       0.64847479
Zn       0.00000000       3.36856000      -0.00594000       0.10431890      -0.46217301      -0.32065067
Zn       3.13934000       3.36856000      -0.00613000      -0.10429865      -0.41024678      -0.35350069
Zn       0.00000000       3.36856000      -5.24050000       0.02370228      -0.68541892      -0.16778495
Zn       3.13934000       3.36856000      -5.24068000      -0.04450941      -0.41525396      -0.19672348
Zn       1.56967000       4.36645000      -2.62331000       0.04304637       0.29471853       0.23235614
Zn       4.70900000       4.36645000      -2.62350000       0.00700987       0.65191346       0.20800744
Zn       1.56967000       4.36645000      -7.85787000       0.01473723       0.61650897       0.01127990
Zn       4.70900000       4.36645000      -7.85805000       0.09950616       0.22882572      -0.10475778
Zn       1.57316000       6.38301000      -0.01297000       0.82718261      -0.17189759      -0.11889687
Zn       4.75360000       6.23488000      -0.09306000      -0.34462296       0.80644293      -0.00457573
Zn       1.20950000       6.31122000      -5.21194000       1.32129826       0.59981196       0.05834657
Zn       4.80478000       6.16001000      -5.41523000      -0.09019234       0.83945163       1.69562822
Zn       3.29146000       7.39614000      -2.99361000      -0.11821855      -0.97798371       2.60891149
Zn       0.22031000       7.41257000      -2.33111000      -0.27075461      -2.27011689      -0.93442687
Zn       3.34739000       7.30854000      -7.79548000      -0.05741368      -0.83518292       0.17866510
Zn       0.26025000       7.52333000      -7.91109000      -0.85646451      -0.77725045      -0.96588877
Zn       0.22622000       9.47956000      -0.10663000      -1.03813456       0.57391121       0.46225533
Zn       3.41929000       9.27327000      -0.02207000      -0.02254969      -0.38556513      -1.93872750
Zn       0.33961000       9.45623000      -5.67016000      -1.09874796       0.23536665       0.79725036
Zn       3.04651000       9.46415000      -5.40229000       1.25782120      -0.16900959       0.66690826
Zn       1.44958000      10.05017000      -2.98232000       2.61151723       0.44919129      -0.24518369
Zn       4.95399000       9.64770000      -3.27174000      -0.79910600      -0.24748055       1.30255163
Zn       1.75932000      10.14014000      -8.53023000      -0.86712327      -0.10538309       0.67115806
Zn       4.51445000       9.81573000      -8.11434000       1.72392236       1.01297322      -0.40079968
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.88832099 magmom=-0.0001647 free_energy=-276.88888597 stress="-0.007985522041640816 0.004417471481056828 0.0006704452717975898 0.004417471481056828 0.018214949008198637 -0.004277073445609475 0.0006704452717975898 -0.004277073445609475 0.009681755025394515" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00257947       0.02532884       0.70206563
O        4.70901000       0.37493000      -1.99708000       0.00210392       0.02862419       0.70324814
O        1.56967000       0.37493000      -7.23145000       0.00804990       0.03288988       0.74704814
O        4.70901000       0.37493000      -7.23163000      -0.00353073       0.02586058       0.74847648
O        3.13933000       1.37281000      -4.61426000       0.00502278      -0.03886094       0.09429086
O        6.27867000       1.37281000      -4.61445000      -0.00553320      -0.05923684       0.10121298
O        3.13933000       1.37281000      -9.84882000       0.00102994      -0.16288769       0.11609817
O        6.27867000       1.37281000      -9.84900000       0.00199676      -0.17008589       0.11092654
O        0.00000000       3.36856000      -1.99680000       0.01347613      -0.40022795      -0.09301368
O        3.13934000       3.36856000      -1.99698000       0.01125356      -0.44934474      -0.11026465
O        0.00000000       3.36856000      -7.23136000       0.03135668      -0.54005371       0.15515734
O        3.13934000       3.36856000      -7.23154000       0.16716743      -0.38059039       0.12092248
O        1.56967000       4.36645000      -4.61417000      -0.07308754       0.74258025      -0.25607918
O        4.70900000       4.36645000      -4.61435000       0.04894295       0.63336703      -0.26139604
O        1.56967000       4.36645000      -9.84873000      -0.01689012       0.33086283      -0.30100392
O        4.70900000       4.36645000      -9.84891000       0.09874379       0.24232558      -0.16695447
O        1.67468000       6.30162000      -2.01751000       0.83486010      -0.34874022      -0.28077354
O        4.69514000       6.28328000      -2.09224000       0.72931317       0.57535210      -0.50491645
O        1.66836000       6.22049000      -7.46411000      -0.27786331       1.61288050       1.18759078
O        4.97645000       6.22914000      -7.36220000      -0.40031067       0.90807661       0.70873745
O        3.17094000       7.56044000      -4.98889000       0.45096255      -2.44190726       0.89102226
O        0.17830000       7.46890000      -4.62888000      -2.54793416       2.00513217       0.86299026
O        3.32906000       7.26770000      -9.84652000      -1.13208386       1.14589769       0.41924347
O        0.00789000       7.40213000     -10.14875000       0.75828887      -0.00233634       0.90862792
O        6.22748000       9.44959000      -2.02461000       0.89456689      -0.90649906      -0.33574983
O        3.10937000       9.22338000      -2.20106000       0.87430960      -0.07721144      -0.16811561
O        0.15883000       9.40253000      -7.73297000      -0.56341930      -0.41749039       2.04184373
O        2.98617000       9.18381000      -7.27585000       0.01126518       0.56929797      -1.64328158
O        1.80518000      10.64215000      -4.72566000      -1.07758466      -0.02624062      -0.94066669
O        4.95252000      10.30762000      -5.11154000      -0.53937281      -0.95185888       0.66464807
O        1.70862000      10.47713000     -10.26518000       0.59589688      -0.70844479      -1.10227278
O        4.90550000      10.38308000      -9.92050000      -0.92027265      -0.17020983       0.63256366
Zn       1.56967000       0.37493000      -0.00603000      -0.00312299       0.99982300      -1.39309257
Zn       4.70901000       0.37493000      -0.00622000       0.00098347       0.99934896      -1.39153672
Zn       1.56967000       0.37493000      -5.24059000      -0.00549047       0.97488009      -1.42083430
Zn       4.70901000       0.37493000      -5.24077000       0.00392718       0.97096799      -1.42354059
Zn       3.13933000       1.37281000      -2.62340000      -0.00230166      -0.19584929       0.72666059
Zn       6.27867000       1.37281000      -2.62359000       0.00194129      -0.21127716       0.71647683
Zn       3.13933000       1.37281000      -7.85796000       0.00623544      -0.21275455       0.65007354
Zn       6.27867000       1.37281000      -7.85814000      -0.00190326      -0.18216607       0.66095902
Zn       0.00000000       3.36856000      -0.00594000       0.03705011      -0.36175519      -0.15377818
Zn       3.13934000       3.36856000      -0.00613000      -0.02858702      -0.30960685      -0.18627864
Zn       0.00000000       3.36856000      -5.24050000       0.06862920      -0.72123313      -0.34372396
Zn       3.13934000       3.36856000      -5.24068000      -0.09001268      -0.53168772      -0.34220558
Zn       1.56967000       4.36645000      -2.62331000       0.02860878       0.30116492       0.24813020
Zn       4.70900000       4.36645000      -2.62350000       0.00555211       0.18550341       0.22022029
Zn       1.56967000       4.36645000      -7.85787000      -0.09064209      -0.53120252      -0.25133631
Zn       4.70900000       4.36645000      -7.85805000       0.00049475      -0.52472599      -0.40421487
Zn       1.61320000       6.35094000     -10.45896000       0.96930177      -0.42985569       0.30677424
Zn       4.78598000       6.29576000      -0.10878000      -0.36469425      -0.95928178      -0.09851457
Zn       1.29910000       6.30466000      -5.28539000       3.31808094      -2.12487499      -1.43451813
Zn       4.81959000       6.23409000      -5.36240000      -0.47637019       0.77207931       0.63497694
Zn       3.28175000       7.38250000      -2.94754000      -0.40214010      -0.58785186       0.32118326
Zn       0.24883000       7.44702000      -2.33766000      -1.46109759      -0.15474044      -0.75238018
Zn       3.35120000       7.31878000      -7.75124000      -0.76344027      -1.07717923      -0.77369954
Zn       0.10676000       7.50304000      -7.83203000       0.74814494      -1.42552066      -0.95779979
Zn       0.07567000       9.30263000      -0.05608000       0.72377125       1.00366743      -0.05436954
Zn       3.47285000       9.30222000      -0.14423000      -1.29656845       0.20607295      -0.91781005
Zn       0.35069000       9.42569000      -5.59823000      -0.67146477       0.66665893       0.16751812
Zn       3.02029000       9.40227000      -5.40503000       1.75125226       0.97563298       0.78966214
Zn       1.49288000      10.00961000      -3.05721000       0.46625490       0.06486505       1.49458743
Zn       4.90527000       9.68342000      -3.28854000      -1.69289714       0.91732876      -0.89035530
Zn       1.70849000      10.12499000      -8.52796000       0.65016630      -0.01162018       0.93782922
Zn       4.56386000       9.83380000      -8.11141000       0.59219363       0.88894029      -0.43728892
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-278.21262745 magmom=-8.87e-05 free_energy=-278.21288583 stress="-0.010163022808227963 0.001074345198683853 -0.0022130430839950505 0.001074345198683853 0.023472724237619834 -0.0038447263554028267 -0.0022130430839950505 -0.0038447263554028267 0.011508465502881468" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00168713       0.04293457       0.71229647
O        4.70901000       0.37493000      -1.99708000       0.00165085       0.04282630       0.71448693
O        1.56967000       0.37493000      -7.23145000       0.00841903       0.03350904       0.73379532
O        4.70901000       0.37493000      -7.23163000      -0.00676309       0.03122886       0.73363602
O        3.13933000       1.37281000      -4.61426000      -0.00072750      -0.09238149       0.10730881
O        6.27867000       1.37281000      -4.61445000       0.00141347      -0.09800273       0.11531329
O        3.13933000       1.37281000      -9.84882000      -0.00003892      -0.15028628       0.10847914
O        6.27867000       1.37281000      -9.84900000       0.00642927      -0.13523294       0.09995296
O        0.00000000       3.36856000      -1.99680000       0.00571831      -0.28748168      -0.01703496
O        3.13934000       3.36856000      -1.99698000       0.04839392      -0.35467064      -0.03219562
O        0.00000000       3.36856000      -7.23136000       0.01987632      -0.49738299       0.07338316
O        3.13934000       3.36856000      -7.23154000       0.08530474      -0.32865450       0.04615572
O        1.56967000       4.36645000      -4.61417000      -0.03998876       0.30728941      -0.07120301
O        4.70900000       4.36645000      -4.61435000       0.00466644       0.68561037      -0.21581099
O        1.56967000       4.36645000      -9.84873000       0.11038290       0.05163271      -0.11517351
O        4.70900000       4.36645000      -9.84891000       0.01856028       0.40658347      -0.28152326
O        1.68899000       6.30671000      -2.01562000       0.21820251       0.06610614      -0.17832717
O        4.73592000       6.34996000      -2.18148000       0.79938325      -0.07477064       0.49735344
O        1.57405000       6.27665000      -7.34339000       0.45567392       0.15158937      -0.55956244
O        4.90726000       6.27572000      -7.34166000      -1.31098755      -0.78686795       1.12043717
O        3.00587000       7.36623000      -5.12866000       1.91581955       0.48054599       1.61229237
O        0.05360000       7.47712000      -4.59992000       0.15792159      -0.25891273      -0.07322737
O        3.23996000       7.37456000      -9.95039000       0.66324787       0.26570773       0.45870722
O        0.12537000       7.22820000      -9.88504000      -0.82730871       0.86891199      -0.19013661
O        6.12909000       9.49997000      -2.08065000       1.16833792      -1.13755341      -0.09819841
O        3.12131000       9.30651000      -2.25358000       1.02511024      -0.93438706      -0.59378624
O        0.16346000       9.32718000      -7.43020000      -0.54155410      -0.06313224      -0.81517845
O        2.98384000       9.31675000      -7.43564000       1.19223354      -0.94697011       0.81597205
O        1.75877000      10.67729000      -4.99011000      -0.74232696      -0.98362182       1.88266904
O        4.87818000      10.25412000      -5.11602000      -0.62067331      -0.26957400       0.09232967
O        1.66497000      10.32962000     -10.37488000      -0.12719028      -0.93452836       0.85850820
O        4.78232000      10.36099000      -9.88894000       0.43010825      -0.14390257      -0.85219871
Zn       1.56967000       0.37493000      -0.00603000      -0.00030046       0.99194924      -1.38992043
Zn       4.70901000       0.37493000      -0.00622000      -0.00166848       0.99231580      -1.39096855
Zn       1.56967000       0.37493000      -5.24059000      -0.00418445       0.98180965      -1.41165009
Zn       4.70901000       0.37493000      -5.24077000       0.00293787       0.98128716      -1.41231987
Zn       3.13933000       1.37281000      -2.62340000       0.00335320      -0.22813705       0.68583247
Zn       6.27867000       1.37281000      -2.62359000      -0.00250717      -0.23838462       0.67859492
Zn       3.13933000       1.37281000      -7.85796000       0.00304962      -0.23052223       0.66257147
Zn       6.27867000       1.37281000      -7.85814000      -0.00098354      -0.18709195       0.68048077
Zn       0.00000000       3.36856000      -0.00594000       0.00068187      -0.39564575      -0.15616763
Zn       3.13934000       3.36856000      -0.00613000       0.01657830      -0.41866791      -0.17727218
Zn       0.00000000       3.36856000      -5.24050000      -0.03956075      -0.52240813      -0.26930641
Zn       3.13934000       3.36856000      -5.24068000       0.04624609      -0.47896987      -0.24100469
Zn       1.56967000       4.36645000      -2.62331000      -0.01822833       0.31993191       0.08648462
Zn       4.70900000       4.36645000      -2.62350000       0.04034877       0.17972399      -0.00371632
Zn       1.56967000       4.36645000      -7.85787000      -0.09383441       0.01032467      -0.13460758
Zn       4.70900000       4.36645000      -7.85805000       0.09090995      -0.11911257      -0.14976762
Zn       1.71166000       6.29214000     -10.42270000       0.36435029      -0.30194758      -0.22810101
Zn       4.79547000       6.31769000      -0.12767000      -0.38292115      -0.29462420       0.28860666
Zn       1.54308000       6.21961000      -5.41780000      -1.13108509      -0.20798375       0.93131789
Zn       4.80958000       6.35743000      -5.25910000      -0.01884501       0.04496530       0.22047790
Zn       3.24498000       7.33028000      -2.86220000      -0.84480145      -0.03574491      -0.24548540
Zn       0.19995000       7.45747000      -2.39480000      -0.77984781      -0.09474625      -1.16707661
Zn       3.31167000       7.27117000      -7.74723000      -1.29373827       0.45549918      -0.83684680
Zn       6.27240000       7.40996000      -7.81116000       1.61488669       0.47418261      -0.99316345
Zn       6.23373000       9.18033000      -0.00424000       1.08582825       0.97440077      -0.42466260
Zn       3.45293000       9.34182000      -0.32767000      -1.57226939       0.28195875       0.58318005
Zn       0.32156000       9.42966000      -5.51095000      -0.28873814       0.12630612       0.48765489
Zn       3.09729000       9.38027000      -5.37157000       0.66076104       0.11812870      -1.00280643
Zn       1.56580000       9.97288000      -3.04955000      -1.03471456       1.13608436      -0.62109270
Zn       4.75878000       9.76642000      -3.34419000      -0.27415424       0.53561628       0.34752268
Zn       1.67566000      10.10841000      -8.48547000      -0.65145770       0.13897705      -1.16952814
Zn       4.65914000       9.90440000      -8.12839000       0.38630057       0.05436343       1.08321997
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.36847121 magmom=0.0004935 free_energy=-277.36853725 stress="-0.01639212440067082 -0.0036478061557793516 -0.0006671091664452778 -0.0036478061557793516 0.01843883163471012 -0.0040701920658059824 -0.0006671091664452778 -0.0040701920658059824 0.004633364220664579" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00241738       0.02296059       0.73433822
O        4.70901000       0.37493000      -1.99708000       0.00230970       0.02259001       0.73552988
O        1.56967000       0.37493000      -7.23145000       0.00041983       0.02906730       0.71029494
O        4.70901000       0.37493000      -7.23163000      -0.00023493       0.04111675       0.70687678
O        3.13933000       1.37281000      -4.61426000      -0.01820657      -0.15518245       0.10447770
O        6.27867000       1.37281000      -4.61445000       0.02386231      -0.15683107       0.10542318
O        3.13933000       1.37281000      -9.84882000      -0.00355786      -0.10606556       0.10612781
O        6.27867000       1.37281000      -9.84900000       0.01461903      -0.09209441       0.10651606
O        0.00000000       3.36856000      -1.99680000       0.10318773      -0.38722623       0.08838979
O        3.13934000       3.36856000      -1.99698000       0.07496204      -0.36758531       0.08274017
O        0.00000000       3.36856000      -7.23136000       0.15095951      -0.34258747      -0.05250382
O        3.13934000       3.36856000      -7.23154000      -0.18847500      -0.38818256      -0.03619663
O        1.56967000       4.36645000      -4.61417000      -0.03550234       0.07887089      -0.10279195
O        4.70900000       4.36645000      -4.61435000       0.05044296       0.27111455       0.05132626
O        1.56967000       4.36645000      -9.84873000       0.13713792      -0.07296363       0.13958708
O        4.70900000       4.36645000      -9.84891000      -0.02845849       0.48128259      -0.19868328
O        1.74761000       6.30139000      -2.03404000      -0.95169509      -0.35549145       0.65427942
O        4.89178000       6.39244000      -2.16867000      -1.34368471      -1.16080069       0.94719389
O        1.55335000       6.40666000      -7.33368000      -0.04134921      -1.33961036      -0.54005481
O        4.64439000       6.21524000      -7.11592000       1.03062919      -0.03446091      -0.65298941
O        3.17855000       7.22165000      -4.88712000      -2.05144864       1.99588747       1.30899571
O        6.21193000       7.52002000      -4.55243000       1.80317620       0.34488714      -0.19611804
O        3.23956000       7.53143000      -9.94931000       0.54876628      -1.26096430       0.09891621
O        0.11471000       7.22015000      -9.70371000      -0.33430822      -0.16952520      -2.06706253
O        0.00933000       9.33366000      -2.14101000      -0.41775902       0.73261025      -0.12035170
O        3.28190000       9.20607000      -2.39393000      -1.67024204      -0.34526528       1.04208691
O        0.04481000       9.23060000      -7.28483000       0.92868553       0.44319278      -1.44747822
O        3.14695000       9.29155000      -7.49051000      -1.15800604      -0.20385626       0.92098172
O        1.59301000      10.55251000      -4.86542000       1.87025877       0.21564428       0.73342351
O        4.75506000      10.18161000      -5.12825000       1.79530132       1.71657739      -0.40768695
O        1.60724000      10.01220000     -10.34111000      -0.07287117       0.63873537       0.38198979
O        4.72294000      10.30724000      -9.97987000       0.41463942       0.06943149       0.14787584
Zn       1.56967000       0.37493000      -0.00603000       0.00335309       0.98657179      -1.40563091
Zn       4.70901000       0.37493000      -0.00622000      -0.00444398       0.99106173      -1.41019410
Zn       1.56967000       0.37493000      -5.24059000      -0.00221397       0.99467656      -1.38814474
Zn       4.70901000       0.37493000      -5.24077000       0.00212319       1.01258678      -1.38343927
Zn       3.13933000       1.37281000      -2.62340000       0.01280520      -0.20439857       0.65941705
Zn       6.27867000       1.37281000      -2.62359000      -0.00768539      -0.19678473       0.65957362
Zn       3.13933000       1.37281000      -7.85796000      -0.01044180      -0.22203775       0.68287930
Zn       6.27867000       1.37281000      -7.85814000       0.00892978      -0.22070847       0.68808101
Zn       0.00000000       3.36856000      -0.00594000      -0.08688054      -0.44299799      -0.28147108
Zn       3.13934000       3.36856000      -0.00613000       0.11785729      -0.57626794      -0.26755545
Zn       0.00000000       3.36856000      -5.24050000      -0.30454346      -0.35003803      -0.14122621
Zn       3.13934000       3.36856000      -5.24068000       0.35092656      -0.44803546      -0.13817278
Zn       1.56967000       4.36645000      -2.62331000      -0.05255486       0.46270639       0.10684842
Zn       4.70900000       4.36645000      -2.62350000       0.11649828       0.42263366      -0.19751325
Zn       1.56967000       4.36645000      -7.85787000      -0.08504963       0.14950248      -0.01900775
Zn       4.70900000       4.36645000      -7.85805000       0.04750134       0.22788259       0.12915699
Zn       1.82871000       6.22437000     -10.39569000      -0.49594191       1.02753976      -0.39734941
Zn       4.78564000       6.31839000      -0.13305000      -0.06757745       0.24906407       0.42936864
Zn       1.74790000       6.10739000      -5.50476000      -0.90719070       0.35566707       1.70810439
Zn       4.80271000       6.47339000      -5.14590000       1.50611589      -1.80753704      -0.38763297
Zn       3.17407000       7.27006000      -2.79273000       0.58213550      -0.48827742      -0.60018273
Zn       0.11403000       7.46319000      -2.51556000       1.04499897      -0.50380369      -0.99645659
Zn       3.20787000       7.24718000      -7.79377000       0.03553177       1.34967693      -1.30827776
Zn       6.22867000       7.32600000      -7.83238000      -0.70653236      -0.07199363       0.67941230
Zn       6.17192000       9.11027000     -10.44708000       0.46414378       0.25901468      -0.87476616
Zn       3.35212000       9.39271000      -0.48064000      -0.51398898      -0.17174611       1.34979765
Zn       0.26553000       9.43290000      -5.39772000      -1.25942464      -1.40413844      -0.10579966
Zn       3.19377000       9.36675000      -5.39076000      -2.68178169      -1.07280049      -1.78522415
Zn       1.59235000       9.98871000      -3.06348000      -0.71304786       0.08383700       0.59081596
Zn       4.60372000       9.87892000      -3.38102000       2.74831876       0.44155915       1.20688502
Zn       1.62774000      10.08974000      -8.48695000       0.20579426      -1.15393735       0.62806452
Zn       4.77788000       9.98298000      -8.10420000       0.01628979       0.15624674      -0.51581342
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.71491019 magmom=-0.0003096 free_energy=-277.71518074 stress="-0.0073674472881186115 0.000707091980554757 0.0006923622936440742 0.000707091980554757 0.016807000764094537 -0.004119223751189567 0.0006923622936440742 -0.004119223751189567 0.00289075624364522" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00614322       0.00433087       0.71431864
O        4.70901000       0.37493000      -1.99708000      -0.00294690       0.00363715       0.71522893
O        1.56967000       0.37493000      -7.23145000      -0.00008634       0.01902251       0.74048388
O        4.70901000       0.37493000      -7.23163000      -0.00119211       0.03273644       0.73725030
O        3.13933000       1.37281000      -4.61426000      -0.01701166      -0.07255551       0.08501971
O        6.27867000       1.37281000      -4.61445000       0.02991730      -0.07451219       0.08162867
O        3.13933000       1.37281000      -9.84882000      -0.00337371      -0.15527079       0.12341731
O        6.27867000       1.37281000      -9.84900000       0.01590412      -0.13034804       0.12669587
O        0.00000000       3.36856000      -1.99680000       0.11564871      -0.60573615      -0.03899927
O        3.13934000       3.36856000      -1.99698000      -0.00694840      -0.50529156      -0.02926823
O        0.00000000       3.36856000      -7.23136000       0.10388606      -0.41714135       0.07712029
O        3.13934000       3.36856000      -7.23154000      -0.17364652      -0.47182075       0.10457311
O        1.56967000       4.36645000      -4.61417000       0.03320986      -0.05089946       0.05566758
O        4.70900000       4.36645000      -4.61435000       0.07216984       0.63930920       0.08828663
O        1.56967000       4.36645000      -9.84873000       0.17307845      -0.22952415       0.14040503
O        4.70900000       4.36645000      -9.84891000      -0.05455931       0.20824959       0.11917401
O        1.62403000       6.24451000      -1.93473000      -0.22600191       0.14259406      -0.15991446
O        4.82028000       6.24152000      -2.00863000      -0.20602764       0.51123259      -1.26782777
O        1.53452000       6.26351000      -7.43476000       0.03920062       0.13220890       1.06581826
O        4.58161000       6.17484000      -7.01875000       0.46451696       0.96624819      -0.64624683
O        3.11960000       7.46726000      -4.51513000       0.19866345      -0.81742184      -3.65548575
O        0.15043000       7.57052000      -4.58875000      -0.02299824      -1.38096819      -0.96925322
O        3.34756000       7.44308000      -9.91091000      -0.67166526      -0.18217840       0.31324839
O        0.03991000       7.19864000      -9.88454000       0.89924298      -0.04597682       0.69854406
O        0.04884000       9.31175000      -2.20803000      -1.57238608       0.39998583       0.52506580
O        3.19020000       9.08944000      -2.37204000       0.59470943       1.17704194       0.01900853
O        0.13354000       9.22032000      -7.43978000       0.30170014      -0.18925220       0.88757826
O        3.12387000       9.22331000      -7.36649000       0.20024745       0.40796777      -1.28375872
O        1.76811000      10.46176000      -4.72422000       0.02222769       0.14882011      -1.84159245
O        4.86702000      10.41352000      -5.19639000      -0.86982116      -0.07249952       0.99953052
O        1.56248000       9.85419000     -10.23855000       0.39059113       1.05987237      -0.59581482
O        4.73806000      10.27765000     -10.04361000      -0.49618969       0.09536957       0.64371130
Zn       1.56967000       0.37493000      -0.00603000       0.00284409       0.99707469      -1.40720265
Zn       4.70901000       0.37493000      -0.00622000      -0.00454500       1.00333447      -1.40926514
Zn       1.56967000       0.37493000      -5.24059000      -0.00185040       0.97901476      -1.40589482
Zn       4.70901000       0.37493000      -5.24077000       0.00070238       0.99664701      -1.40341669
Zn       3.13933000       1.37281000      -2.62340000       0.00853853      -0.17297752       0.72381630
Zn       6.27867000       1.37281000      -2.62359000      -0.00664321      -0.14112049       0.73319762
Zn       3.13933000       1.37281000      -7.85796000      -0.00873245      -0.21009977       0.65159576
Zn       6.27867000       1.37281000      -7.85814000       0.00493374      -0.20819137       0.65545774
Zn       0.00000000       3.36856000      -0.00594000      -0.08107358      -0.30568036      -0.29754693
Zn       3.13934000       3.36856000      -0.00613000       0.12196249      -0.52175959      -0.24327942
Zn       0.00000000       3.36856000      -5.24050000      -0.37036622      -0.51676267      -0.28581077
Zn       3.13934000       3.36856000      -5.24068000       0.44942427      -0.72531842      -0.26236597
Zn       1.56967000       4.36645000      -2.62331000      -0.11973419       0.28816737       0.45189225
Zn       4.70900000       4.36645000      -2.62350000       0.08725393      -0.03495909       0.02468824
Zn       1.56967000       4.36645000      -7.85787000      -0.07141000      -0.71889516      -0.35531655
Zn       4.70900000       4.36645000      -7.85805000       0.00598020       0.08165970       0.00481050
Zn       1.90559000       6.21313000     -10.39461000      -1.14417150       0.81373819      -0.39357032
Zn       4.77208000       6.32479000      -0.11321000       0.11668896      -0.75072507       0.55799546
Zn       1.87207000       6.02636000      -5.49425000      -0.24554163       1.84740269       0.64109402
Zn       4.85104000       6.49976000      -5.05878000      -0.16050391      -0.49917181      -0.22903846
Zn       3.13004000       7.18415000      -2.73955000       0.17212463      -1.18206177       2.21777297
Zn       0.07716000       7.43236000      -2.66798000       0.21156606      -1.13117761       0.81909872
Zn       3.11479000       7.29226000      -7.90382000       0.74546313       0.43183081      -0.60111866
Zn       6.16405000       7.24764000      -7.83568000      -0.35090640      -0.10674404      -0.53913760
Zn       6.14232000       9.06263000      -0.00442000      -0.06715754      -0.03766683      -1.16466664
Zn       3.23243000       9.43066000      -0.54044000       0.60722357      -0.04360550       1.97684827
Zn       0.17085000       9.37720000      -5.29726000       0.78210916       0.35844654      -0.93220927
Zn       3.17304000       9.31557000      -5.48761000      -0.07363712       0.41207273       0.67457518
Zn       1.57450000      10.00515000      -3.02404000      -0.32175469      -0.20701831       1.36389917
Zn       4.58891000       9.99453000      -3.34684000       1.03485399      -0.22592653       0.23073617
Zn       1.59185000      10.01553000      -8.45638000       0.88394222      -0.76403680       1.35110343
Zn       4.87228000      10.05876000      -8.10308000      -1.54378600      -0.25272043      -0.72235544
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.13071012 magmom=0.000529 free_energy=-277.13119515 stress="-0.00784551260879315 0.0015806856292382122 0.0003453144383817987 0.0015806856292382122 0.01887098694206586 -0.004643547030592147 0.0003453144383817987 -0.004643547030592147 0.007576241902680497" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00571653       0.02843930       0.71316732
O        4.70901000       0.37493000      -1.99708000      -0.00874066       0.03354194       0.71339653
O        1.56967000       0.37493000      -7.23145000       0.00090367       0.02785960       0.73946469
O        4.70901000       0.37493000      -7.23163000      -0.00213993       0.00712923       0.74050171
O        3.13933000       1.37281000      -4.61426000      -0.00356376      -0.06808360       0.10765340
O        6.27867000       1.37281000      -4.61445000       0.01867161      -0.07673813       0.10341510
O        3.13933000       1.37281000      -9.84882000       0.00669136      -0.15314326       0.10265973
O        6.27867000       1.37281000      -9.84900000       0.00409644      -0.12141268       0.10549823
O        0.00000000       3.36856000      -1.99680000      -0.00454342      -0.55018305      -0.04785155
O        3.13934000       3.36856000      -1.99698000      -0.07760646      -0.41075452      -0.01859498
O        0.00000000       3.36856000      -7.23136000      -0.07144423      -0.51578732       0.07794564
O        3.13934000       3.36856000      -7.23154000       0.03282291      -0.52543518       0.10594196
O        1.56967000       4.36645000      -4.61417000       0.12643825      -0.23250274       0.29245769
O        4.70900000       4.36645000      -4.61435000       0.07799325       0.78647544       0.07833928
O        1.56967000       4.36645000      -9.84873000       0.22451278      -0.16550906      -0.05942815
O        4.70900000       4.36645000      -9.84891000      -0.00919740       0.19040037       0.06075426
O        1.43288000       6.21645000      -1.87368000       0.58271090       0.45987816      -0.99258934
O        4.67215000       6.19197000      -2.06126000       1.01189879       0.99089757      -0.08361351
O        1.52723000       6.16747000      -7.32162000       0.27367037       1.54318645      -0.25525595
O        4.62538000       6.32040000      -7.07202000      -0.82882525      -0.56622353       0.03257891
O        3.05202000       7.53120000      -4.69969000       1.67131727      -1.79903801       0.79437617
O        0.39206000       7.36001000      -4.80200000      -1.39687483       0.02193176       0.92404717
O        3.33485000       7.30154000      -9.84509000       0.09975048       0.80159957      -1.53184016
O        0.13497000       7.16447000      -9.97432000      -0.15888566       0.18598764       0.86795832
O        6.06923000       9.38847000      -2.18903000       0.97344333      -0.86410649      -0.06873522
O        3.16638000       9.16854000      -2.33522000       0.32030342      -0.30363162      -0.32909043
O        0.22531000       9.16092000      -7.39629000      -1.98151732      -0.19254868       0.85397303
O        3.14773000       9.24199000      -7.47979000       1.27669279       0.25450399      -0.00176604
O        1.90633000      10.43507000      -4.86379000      -2.34462084       0.00203197       1.82024377
O        4.87560000      10.64627000      -5.06359000       0.11711927      -1.43426522      -0.04493094
O        1.54770000       9.94591000     -10.22132000      -1.15040162       0.60832022       0.30291363
O        4.67265000      10.26165000      -9.97988000       0.16650736      -0.34204315      -0.56278698
Zn       1.56967000       0.37493000      -0.00603000      -0.00003926       0.99938184      -1.39440816
Zn       4.70901000       0.37493000      -0.00622000      -0.00306301       0.99579817      -1.39298128
Zn       1.56967000       0.37493000      -5.24059000      -0.00253245       0.97812738      -1.41704463
Zn       4.70901000       0.37493000      -5.24077000      -0.00096115       0.98526885      -1.42007321
Zn       3.13933000       1.37281000      -2.62340000       0.00086892      -0.22118283       0.69630522
Zn       6.27867000       1.37281000      -2.62359000      -0.00647607      -0.17562313       0.71223917
Zn       3.13933000       1.37281000      -7.85796000       0.00030353      -0.18523711       0.67675187
Zn       6.27867000       1.37281000      -7.85814000      -0.00485489      -0.17358704       0.68164182
Zn       0.00000000       3.36856000      -0.00594000       0.06097563      -0.34310319      -0.24744886
Zn       3.13934000       3.36856000      -0.00613000      -0.02197360      -0.55248455      -0.17248104
Zn       0.00000000       3.36856000      -5.24050000      -0.20706964      -0.45915255      -0.36206203
Zn       3.13934000       3.36856000      -5.24068000       0.29367422      -0.73218269      -0.31489740
Zn       1.56967000       4.36645000      -2.62331000      -0.16442181      -0.11832592       0.24109917
Zn       4.70900000       4.36645000      -2.62350000       0.14964227      -0.93756245      -0.15261861
Zn       1.56967000       4.36645000      -7.85787000      -0.03592189      -0.89639496      -0.41050405
Zn       4.70900000       4.36645000      -7.85805000      -0.06289973       0.47451567       0.33569632
Zn       1.91298000       6.24624000     -10.41531000      -1.92625856      -0.39738543      -0.15368091
Zn       4.77102000       6.29005000      -0.06565000       0.96593362      -0.82771795      -0.09611386
Zn       1.98148000       6.04849000      -5.44132000      -0.63041436       1.35478022       0.19207517
Zn       4.90208000       6.48544000      -4.99101000      -0.62358503      -0.34526208      -1.13454639
Zn       3.09439000       7.04791000      -2.60776000      -0.90141007       1.34608351      -0.99300731
Zn       0.05776000       7.34100000      -2.79206000      -0.07547008       0.06634483       0.39471835
Zn       3.05848000       7.36461000      -8.04327000       0.03609445      -0.72475997       2.13410816
Zn       6.08192000       7.16368000      -7.86373000       1.53630370       0.62779652      -0.63973025
Zn       6.11265000       9.01832000      -0.09759000       0.17110844       0.88042440      -0.39027244
Zn       3.14668000       9.46551000      -0.48836000       1.38157891       0.05673669       1.28813741
Zn       0.10433000       9.33361000      -5.24855000       0.77333893       0.94481297      -1.01009967
Zn       3.14086000       9.27308000      -5.56930000       0.97696995       0.45548113       0.26529443
Zn       1.53391000      10.00904000      -2.91730000      -0.43563609       0.06245500      -1.29796399
Zn       4.64429000      10.10721000      -3.29659000      -0.39822392      -0.14385073       0.06662191
Zn       1.61203000       9.89851000      -8.36624000       0.44031224       0.35640321      -0.71935844
Zn       4.89005000      10.11853000      -8.14022000      -0.23879262      -0.97137479       0.49380027
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.35316011 magmom=-0.0001045 free_energy=-276.35419078 stress="-0.014438691901801094 -0.0008448784624781863 -0.0014806415405159805 -0.0008448784624781863 0.021412571126440443 -0.002027474441849002 -0.0014806415405159805 -0.002027474441849002 0.008073561511302762" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.01151270       0.04186869       0.73610560
O        4.70901000       0.37493000      -1.99708000      -0.01277080       0.04137221       0.73720762
O        1.56967000       0.37493000      -7.23145000      -0.00660369       0.02809017       0.70549175
O        4.70901000       0.37493000      -7.23163000       0.00470010       0.03060640       0.70521670
O        3.13933000       1.37281000      -4.61426000       0.00080565      -0.17405065       0.13205006
O        6.27867000       1.37281000      -4.61445000       0.01883596      -0.14770178       0.11494109
O        3.13933000       1.37281000      -9.84882000       0.01539636      -0.09077418       0.08159672
O        6.27867000       1.37281000      -9.84900000      -0.00356688      -0.07309471       0.09534525
O        0.00000000       3.36856000      -1.99680000      -0.02631552      -0.44343806       0.10550468
O        3.13934000       3.36856000      -1.99698000      -0.04285037      -0.21276765       0.11753906
O        0.00000000       3.36856000      -7.23136000      -0.00181148      -0.32231464      -0.07577648
O        3.13934000       3.36856000      -7.23154000      -0.05283894      -0.49315524      -0.04911131
O        1.56967000       4.36645000      -4.61417000       0.30257284      -0.16593068       0.09351676
O        4.70900000       4.36645000      -4.61435000       0.08213545       0.18006817       0.09228620
O        1.56967000       4.36645000      -9.84873000       0.18818414       0.03362244      -0.06590051
O        4.70900000       4.36645000      -9.84891000       0.04021510      -0.18020939      -0.00765047
O        1.35920000       6.27117000      -1.99950000       0.71119029      -0.84058925       0.69403966
O        4.74318000       6.33629000      -2.18222000      -0.00174647      -0.80528890       0.93792516
O        1.57713000       6.37922000      -7.25589000      -0.23102860      -0.77576352      -1.05392731
O        4.50654000       6.38190000      -7.15583000       0.08301138      -1.16038533      -0.61576352
O        3.37243000       7.29914000      -4.81954000      -1.33847497       2.43061919       1.56165526
O        0.36273000       7.09604000      -4.85311000       0.30158170       1.46346592       0.95703281
O        3.31452000       7.33095000     -10.05520000       0.04731405       0.49605329      -0.08096127
O        0.21304000       7.18197000      -9.86361000      -1.25309368       0.37152435      -0.26661734
O        5.97502000       9.27583000      -2.15813000       1.67952412      -0.56236908      -0.61210408
O        3.19660000       9.23470000      -2.34276000      -0.77753299      -0.18497671       0.82572228
O        6.22221000       9.07008000      -7.17613000       1.08463187       0.60812240      -1.56045466
O        3.38263000       9.31203000      -7.62572000      -2.63493338      -0.79018129       1.99659452
O        1.60186000      10.35064000      -4.69229000       1.03595132      -0.66270050      -0.77100020
O        4.86690000      10.60527000      -4.94862000      -0.82146885      -0.71995457      -1.48087010
O        1.33449000      10.19501000     -10.15103000       0.78053901      -0.71926666       0.58957123
O        4.63546000      10.18497000     -10.00499000       0.89659995       0.30633270      -0.10284068
Zn       1.56967000       0.37493000      -0.00603000      -0.00195612       0.97949524      -1.39905770
Zn       4.70901000       0.37493000      -0.00622000      -0.00046801       0.97371683      -1.39908146
Zn       1.56967000       0.37493000      -5.24059000       0.00093995       0.99056095      -1.39485208
Zn       4.70901000       0.37493000      -5.24077000      -0.00430646       0.99764349      -1.39355789
Zn       3.13933000       1.37281000      -2.62340000       0.00183684      -0.28099408       0.61877541
Zn       6.27867000       1.37281000      -2.62359000      -0.00709874      -0.20621662       0.64867283
Zn       3.13933000       1.37281000      -7.85796000      -0.00800839      -0.18899265       0.71887813
Zn       6.27867000       1.37281000      -7.85814000       0.00320591      -0.22355274       0.70427957
Zn       0.00000000       3.36856000      -0.00594000       0.13018511      -0.55328158      -0.29318751
Zn       3.13934000       3.36856000      -0.00613000      -0.09749065      -0.64374331      -0.19304271
Zn       0.00000000       3.36856000      -5.24050000      -0.13722433      -0.24709204      -0.19502983
Zn       3.13934000       3.36856000      -5.24068000       0.20878733      -0.50551365      -0.20619696
Zn       1.56967000       4.36645000      -2.62331000      -0.23012488      -0.23106323      -0.11217701
Zn       4.70900000       4.36645000      -2.62350000       0.15249430      -0.09194419      -0.17636707
Zn       1.56967000       4.36645000      -7.85787000       0.04796479       0.61012789       0.20844131
Zn       4.70900000       4.36645000      -7.85805000      -0.21411962       0.85030087       0.64762161
Zn       1.80693000       6.26476000     -10.45240000      -0.87066751      -0.51509579      -0.16978494
Zn       4.82481000       6.19944000      -0.01226000       0.63375113       0.53752756      -0.55866762
Zn       2.06269000       6.14559000      -5.36980000      -1.65518136      -0.43303632      -0.42658355
Zn       4.92733000       6.43997000      -4.97988000       0.68777203      -1.84873890      -1.73046789
Zn       3.00246000       6.95907000      -2.49380000       0.93329439       2.12208189      -1.13765726
Zn       0.02658000       7.23587000      -2.91346000      -0.45951719       1.36061569      -0.08223047
Zn       3.00255000       7.40772000      -8.10358000       0.80785656      -0.91854635       0.48206617
Zn       6.07046000       7.09837000      -7.93350000       0.85757414       0.60943038       0.65746545
Zn       6.08727000       9.01494000      -0.23598000       0.26602429       0.71958398       0.59583837
Zn       3.11290000       9.50867000      -0.34483000      -0.92125299      -0.14650650      -0.28647884
Zn       0.07164000       9.33804000      -5.25228000       0.02044456      -0.04895534      -0.49477687
Zn       3.15036000       9.25645000      -5.62960000       0.18363728       0.89357178       1.39383211
Zn       1.46383000      10.01290000      -2.85591000       0.01063317      -0.70030316       0.27011612
Zn       4.68683000      10.22806000      -3.22210000      -0.94063458      -0.79366991       1.26412176
Zn       1.65685000       9.77274000      -8.28847000      -1.43240143       0.23386486      -0.58087260
Zn       4.90150000      10.13637000      -8.16642000       1.95438513       0.19189183      -0.51640303
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.13519224 magmom=0.0001344 free_energy=-276.13719995 stress="-0.010034272845632079 -0.0013714225894164293 -0.0013355544964396974 -0.0013714225894164293 0.017622836798043984 -0.0023711264917241764 -0.0013355544964396974 -0.0023711264917241764 0.005300438515798371" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00941877       0.02607905       0.73440893
O        4.70901000       0.37493000      -1.99708000      -0.01179220       0.01057834       0.73663530
O        1.56967000       0.37493000      -7.23145000      -0.01629069       0.02394145       0.71344674
O        4.70901000       0.37493000      -7.23163000       0.01114795       0.03753291       0.70931793
O        3.13933000       1.37281000      -4.61426000       0.02137554      -0.13026068       0.11541058
O        6.27867000       1.37281000      -4.61445000       0.00367355      -0.09802640       0.09105012
O        3.13933000       1.37281000      -9.84882000       0.01200673      -0.06347355       0.09304686
O        6.27867000       1.37281000      -9.84900000      -0.00313539      -0.08183236       0.11593326
O        0.00000000       3.36856000      -1.99680000      -0.06020092      -0.66001941       0.08132664
O        3.13934000       3.36856000      -1.99698000       0.03854252      -0.39592250       0.07403356
O        0.00000000       3.36856000      -7.23136000       0.02112439      -0.27539927      -0.04011634
O        3.13934000       3.36856000      -7.23154000      -0.20049750      -0.62626430       0.00281266
O        1.56967000       4.36645000      -4.61417000       0.42918211       0.24153969      -0.24240320
O        4.70900000       4.36645000      -4.61435000       0.07420487       0.00637722      -0.02963134
O        1.56967000       4.36645000      -9.84873000       0.06760820       0.14541652       0.04653119
O        4.70900000       4.36645000      -9.84891000      -0.02701678      -0.85942176       0.08514921
O        1.38410000       6.17060000      -2.01710000      -0.48988294       0.03762211       0.47533425
O        4.82445000       6.31873000      -2.08863000      -1.10178556      -0.87781478       0.43630510
O        1.56408000       6.44982000      -7.37474000      -0.35190844      -1.58834490       0.75296632
O        4.37839000       6.19795000      -7.34188000       1.27343323       0.70266968       0.37323997
O        3.47549000       7.48589000      -4.60208000      -0.69985048      -0.97546998       0.08571096
O        0.37443000       7.12089000      -4.76923000       0.27838333       0.63623969      -2.18614949
O        3.29773000       7.45659000     -10.35262000      -0.79250993      -0.94875766       1.31683447
O        0.05595000       7.28080000      -9.82733000       0.39197876       0.10039077      -1.18815566
O        6.21668000       9.01652000      -2.25152000      -1.83012545       0.36448406       0.13669952
O        3.09724000       9.28417000      -2.18868000       0.68893801       0.64043594       0.24535378
O        6.11910000       9.08165000      -7.22727000       1.58855650      -0.49038627      -0.43800900
O        3.24165000       9.28090000      -7.43121000       0.34115558      -0.17992470      -1.42950704
O        1.47951000      10.15055000      -4.61026000       2.03432917       0.59463222      -0.76890401
O        4.67325000      10.37519000      -5.05204000       0.20086122       0.29452095       1.63261528
O        1.23894000      10.32503000      -9.94928000       0.99505821      -1.06706245      -0.37567919
O        4.74857000      10.16939000     -10.06383000      -0.85715247       0.74152245       0.33001020
Zn       1.56967000       0.37493000      -0.00603000      -0.00256407       0.97398533      -1.41544432
Zn       4.70901000       0.37493000      -0.00622000       0.00052909       0.97054184      -1.41823339
Zn       1.56967000       0.37493000      -5.24059000       0.00606946       0.98768845      -1.39967964
Zn       4.70901000       0.37493000      -5.24077000      -0.00916613       0.98482797      -1.39232718
Zn       3.13933000       1.37281000      -2.62340000       0.00094916      -0.23094734       0.66299808
Zn       6.27867000       1.37281000      -2.62359000      -0.00441629      -0.15957860       0.69728334
Zn       3.13933000       1.37281000      -7.85796000      -0.01612120      -0.16994956       0.72056475
Zn       6.27867000       1.37281000      -7.85814000       0.00874613      -0.25561436       0.68466627
Zn       0.00000000       3.36856000      -0.00594000       0.11073635      -0.68722319      -0.38077704
Zn       3.13934000       3.36856000      -0.00613000      -0.07227175      -0.58619667      -0.28749158
Zn       0.00000000       3.36856000      -5.24050000       0.07085687      -0.42931598      -0.22245856
Zn       3.13934000       3.36856000      -5.24068000      -0.00673826      -0.55937237      -0.28933490
Zn       1.56967000       4.36645000      -2.62331000      -0.12077653      -0.76467235      -0.22991020
Zn       4.70900000       4.36645000      -2.62350000       0.11292918       0.22890167       0.18325644
Zn       1.56967000       4.36645000      -7.85787000       0.15767016       0.53931183       0.20609012
Zn       4.70900000       4.36645000      -7.85805000      -0.14799031      -0.13201172       0.28845266
Zn       1.63012000       6.26034000      -0.03343000       0.35347598       0.50193502       0.25723710
Zn       4.91808000       6.12787000     -10.45675000      -0.97482760       1.50834673      -1.17485087
Zn       2.07001000       6.24536000      -5.31050000      -0.43430993       0.41196709      -0.38351034
Zn       4.97732000       6.28507000      -5.07432000      -1.10591514      -0.09724128      -1.33549796
Zn       2.95576000       6.99286000      -2.43656000       2.65816197       2.20439346      -0.80084449
Zn       6.25153000       7.18885000      -3.03358000      -0.29325626       0.37693363       2.53840722
Zn       2.98985000       7.40613000      -8.13466000       1.45662378      -0.26675547      -0.90553416
Zn       6.11049000       7.06380000      -7.97249000      -0.76346532       0.60457972       1.63154295
Zn       6.07724000       9.05344000      -0.35681000       0.70082560       0.32583114       1.08622707
Zn       3.03694000       9.54998000      -0.18888000      -0.58471728       0.00356955      -0.20251721
Zn       0.02903000       9.33621000      -5.29921000      -0.98194147      -0.58768543      -0.84015488
Zn       3.17509000       9.28762000      -5.61052000      -0.64682166       0.25711944       2.97842027
Zn       1.39265000       9.98223000      -2.77946000       1.88583625       0.16176305      -0.32705382
Zn       4.67832000      10.31558000      -3.08747000      -0.89920476      -1.86355705      -0.52755985
Zn       1.62293000       9.64793000      -8.23703000      -1.69752700       0.74672748      -0.46271116
Zn       4.99015000      10.14812000      -8.21730000      -0.80020892      -0.28390411      -0.62487226
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.26673356 magmom=-9.1e-06 free_energy=-276.26749162 stress="-0.009915398916548714 0.0011228980230042812 0.0005553652627609233 0.0011228980230042812 0.011480686530562062 -0.00297034670723364 0.0005553652627609233 -0.00297034670723364 0.007507763091683231" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00134219      -0.00386111       0.72352188
O        4.70901000       0.37493000      -1.99708000      -0.00796906      -0.00339269       0.72474874
O        1.56967000       0.37493000      -7.23145000      -0.01094090       0.01261525       0.73750973
O        4.70901000       0.37493000      -7.23163000       0.00578073       0.01613497       0.73632230
O        3.13933000       1.37281000      -4.61426000       0.03970083      -0.07030035       0.09200117
O        6.27867000       1.37281000      -4.61445000      -0.01880513      -0.05094178       0.07817012
O        3.13933000       1.37281000      -9.84882000       0.01113814      -0.09490686       0.11629448
O        6.27867000       1.37281000      -9.84900000      -0.00738680      -0.12168772       0.12875387
O        0.00000000       3.36856000      -1.99680000      -0.14258959      -0.82102855      -0.02852861
O        3.13934000       3.36856000      -1.99698000      -0.01299122      -0.64223373      -0.04519144
O        0.00000000       3.36856000      -7.23136000      -0.15421735      -0.48048809       0.09813504
O        3.13934000       3.36856000      -7.23154000      -0.00410277      -0.63585961       0.10592224
O        1.56967000       4.36645000      -4.61417000       0.37131948       0.56641283      -0.26168176
O        4.70900000       4.36645000      -4.61435000      -0.02312439      -0.36175289       0.07002204
O        1.56967000       4.36645000      -9.84873000      -0.07710420       0.15156906      -0.05221878
O        4.70900000       4.36645000      -9.84891000       0.01388627      -0.68738971       0.21281383
O        1.33490000       6.11225000      -1.95808000       0.28206486       1.51180315      -1.27470063
O        4.67698000       6.14263000      -1.92901000       0.36425447       0.90260272      -1.29530617
O        1.51227000       6.22643000      -7.37148000       0.84966249       0.80971471       0.31938328
O        4.49850000       6.18772000      -7.44735000      -0.11854189       1.12091460       1.28646916
O        3.29961000       7.57116000      -4.33543000       0.68363167      -1.69795337      -1.04398525
O        0.38791000       7.30975000      -4.99019000      -2.23954573      -0.53138160       0.71986445
O        3.12649000       7.41304000     -10.36510000       0.00218850      -0.34454040       1.44849744
O        6.24019000       7.40558000      -9.97879000       0.43800914      -0.28525876       1.13319533
O        6.14893000       8.89926000      -2.34256000      -0.66302979       1.91600319       0.62118189
O        3.11643000       9.46771000      -1.98638000       0.31413559       0.32681932      -0.48705811
O        0.00985000       9.02335000      -7.37331000      -2.07973924      -0.19809233       1.35081773
O        3.12452000       9.18179000      -7.40433000       1.66591729      -0.11074226       0.02513211
O        1.68730000      10.06713000      -4.67779000      -2.52302902       0.74949534       0.98701290
O        4.62039000      10.25982000      -4.84122000       1.91887920       0.85267339       0.31120457
O        1.33309000      10.25857000      -9.86810000      -1.02983780       0.28203472      -1.38385139
O        4.72826000      10.30297000     -10.07851000      -0.47088620       0.07337651      -0.44719402
Zn       1.56967000       0.37493000      -0.00603000      -0.00549516       0.99563007      -1.42133513
Zn       4.70901000       0.37493000      -0.00622000       0.00364907       0.98925742      -1.42050793
Zn       1.56967000       0.37493000      -5.24059000       0.00465505       0.99239506      -1.41242231
Zn       4.70901000       0.37493000      -5.24077000      -0.00853628       0.97350654      -1.41040156
Zn       3.13933000       1.37281000      -2.62340000      -0.00926355      -0.14795288       0.73373775
Zn       6.27867000       1.37281000      -2.62359000       0.00154673      -0.11600450       0.75457974
Zn       3.13933000       1.37281000      -7.85796000      -0.00362390      -0.16029809       0.69508003
Zn       6.27867000       1.37281000      -7.85814000      -0.00338082      -0.21339199       0.66865980
Zn       0.00000000       3.36856000      -0.00594000       0.15244579      -0.65724468      -0.36175228
Zn       3.13934000       3.36856000      -0.00613000      -0.11505401      -0.41629839      -0.33922753
Zn       0.00000000       3.36856000      -5.24050000       0.40176106      -0.71146918      -0.34482053
Zn       3.13934000       3.36856000      -5.24068000      -0.32323012      -0.67946794      -0.37754126
Zn       1.56967000       4.36645000      -2.62331000       0.08982496      -0.85350688      -0.21498432
Zn       4.70900000       4.36645000      -2.62350000       0.00530664      -0.60296973       0.26552107
Zn       1.56967000       4.36645000      -7.85787000       0.15669482      -0.33752100      -0.04173486
Zn       4.70900000       4.36645000      -7.85805000      -0.07780605      -1.13024907      -0.13363194
Zn       1.47456000       6.27592000      -0.06543000       0.84521080       0.09297847       0.71848231
Zn       4.95854000       6.13088000      -0.02103000      -1.60324882       0.76138106      -0.34809674
Zn       2.05154000       6.35688000      -5.27588000      -0.29251129      -0.31670160      -0.44018582
Zn       5.00105000       6.10915000      -5.24662000      -0.18310325       1.87105584      -0.76489020
Zn       3.04278000       7.13847000      -2.42138000       0.10865458       0.64891129       0.33327691
Zn       6.18917000       7.15616000      -3.05026000       0.03120117      -1.24493933       0.48340735
Zn       3.04772000       7.37929000      -8.20781000       0.13694970      -0.91319552      -0.46276827
Zn       6.11911000       7.06325000      -7.93441000       0.60294534       0.65718314      -0.11151367
Zn       6.09975000       9.11523000      -0.41442000       0.07169574       1.01063583       0.98820353
Zn       2.93319000       9.58503000      -0.04857000       1.35320612      -0.42844740      -0.30412908
Zn       6.22981000       9.30673000      -5.38211000       0.85276407       0.34183907       0.39580209
Zn       3.15428000       9.31991000      -5.46539000      -0.11895480      -0.88204124      -0.19245378
Zn       1.41267000       9.95024000      -2.72347000       1.12592723      -0.27269017      -1.68397566
Zn       4.61969000      10.30145000      -2.97190000      -0.71792257      -1.56454399       0.10596254
Zn       1.50823000       9.56168000      -8.20748000       1.03711323       0.96020868      -0.27185067
Zn       5.05339000      10.14294000      -8.29711000      -0.89749125      -0.79640684       0.20825227
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.88622834 magmom=-0.00015 free_energy=-276.88964631 stress="-0.010663119133188641 -0.0005326465502747649 -5.785438309149493e-05 -0.0005326465502747649 0.015897786030158005 -0.0020400336189951226 -5.785438309149493e-05 -0.0020400336189951226 0.004064243133661884" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00383402       0.01901383       0.73245535
O        4.70901000       0.37493000      -1.99708000      -0.00071368       0.03760896       0.72995372
O        1.56967000       0.37493000      -7.23145000      -0.01051866       0.04117218       0.71038016
O        4.70901000       0.37493000      -7.23163000       0.00927612       0.02121876       0.71388201
O        3.13933000       1.37281000      -4.61426000       0.03217804      -0.13244372       0.10749363
O        6.27867000       1.37281000      -4.61445000      -0.01886819      -0.10706765       0.10274799
O        3.13933000       1.37281000      -9.84882000       0.00981782      -0.06615013       0.10072603
O        6.27867000       1.37281000      -9.84900000      -0.01138905      -0.07796874       0.10653231
O        0.00000000       3.36856000      -1.99680000      -0.07319309      -0.46205515       0.05865442
O        3.13934000       3.36856000      -1.99698000      -0.08275660      -0.46358878       0.05814853
O        0.00000000       3.36856000      -7.23136000      -0.18785198      -0.40320225      -0.00729311
O        3.13934000       3.36856000      -7.23154000       0.15786640      -0.54692585      -0.01138970
O        1.56967000       4.36645000      -4.61417000       0.18190187       0.48036236      -0.10459008
O        4.70900000       4.36645000      -4.61435000       0.00453188      -0.50537037       0.12191003
O        1.56967000       4.36645000      -9.84873000      -0.21316446       0.33947507      -0.24784204
O        4.70900000       4.36645000      -9.84891000       0.08511512       0.00065240       0.17790152
O        1.36101000       6.33611000      -2.10471000       0.78358385      -0.34925579       0.50223534
O        4.61649000       6.16386000      -2.00507000       0.75618350       0.70998169       0.16196659
O        1.62026000       6.19335000      -7.28184000      -0.06167227       1.19515806       0.08133359
O        4.56900000       6.35180000      -7.28913000      -0.73654151      -1.38393182      -0.52833836
O        3.28748000       7.33237000      -4.32612000       0.91365299       0.88401143      -0.71028104
O        0.02093000       7.34666000      -5.06348000       1.13533428      -0.69803368       1.58267056
O        2.98960000       7.29895000     -10.11005000       0.88099943       0.22962781      -1.52807588
O        6.23110000       7.45565000      -9.91538000      -0.42087403      -0.51337647       0.54206082
O        5.96128000       9.09358000      -2.29621000       1.77951217      -0.80457919       0.20836089
O        3.14487000       9.66804000      -1.87318000      -1.77174499      -1.27506091       0.28375948
O        6.14171000       8.96607000      -7.29920000       0.36019810       1.00186897      -0.76921893
O        3.29352000       9.09950000      -7.42434000      -0.97467033       0.82511618       0.21049260
O        1.50310000      10.12103000      -4.60855000       0.70715767      -0.16705303      -0.70286900
O        4.90898000      10.36082000      -4.63255000      -1.98305344       0.32214072      -1.18835998
O        1.21209000      10.23137000     -10.00864000       0.06783171       0.06677360       1.24384977
O        4.61429000      10.44250000     -10.13456000       0.39536308      -0.38558188       0.68368258
Zn       1.56967000       0.37493000      -0.00603000      -0.00402995       0.97375997      -1.41608506
Zn       4.70901000       0.37493000      -0.00622000       0.00239982       0.96797892      -1.41043985
Zn       1.56967000       0.37493000      -5.24059000       0.00469574       0.99079568      -1.39693123
Zn       4.70901000       0.37493000      -5.24077000      -0.00814756       0.97260502      -1.40117867
Zn       3.13933000       1.37281000      -2.62340000      -0.01605473      -0.20249416       0.67430378
Zn       6.27867000       1.37281000      -2.62359000       0.00863914      -0.21671127       0.67630002
Zn       3.13933000       1.37281000      -7.85796000       0.00648478      -0.19073141       0.71192523
Zn       6.27867000       1.37281000      -7.85814000      -0.00986790      -0.24790529       0.68532878
Zn       0.00000000       3.36856000      -0.00594000       0.14814855      -0.71780749      -0.28494161
Zn       3.13934000       3.36856000      -0.00613000      -0.12793578      -0.47132434      -0.32433672
Zn       0.00000000       3.36856000      -5.24050000       0.42151018      -0.61206572      -0.19962290
Zn       3.13934000       3.36856000      -5.24068000      -0.33497772      -0.50833826      -0.25198198
Zn       1.56967000       4.36645000      -2.62331000       0.04734633       0.28455427      -0.12916602
Zn       4.70900000       4.36645000      -2.62350000      -0.09984343      -0.73254306      -0.11211295
Zn       1.56967000       4.36645000      -7.85787000       0.11826578      -0.29950305       0.05319721
Zn       4.70900000       4.36645000      -7.85805000      -0.23064162       0.08540381       0.08039047
Zn       1.38063000       6.29162000      -0.06539000       0.63605141      -0.43186247      -0.44515895
Zn       4.91089000       6.17865000      -0.07351000      -1.21881553       0.59636191       0.00030177
Zn       2.00825000       6.43795000      -5.27434000      -1.93053477      -0.82367477      -0.93192245
Zn       5.00304000       6.04659000      -5.43570000      -0.95131945       0.80842518       0.47538246
Zn       3.13028000       7.30628000      -2.39324000      -0.77401906       0.44777808      -0.03260502
Zn       6.13094000       7.08358000      -3.02984000      -0.30385541       1.04776414      -0.32686178
Zn       3.11034000       7.31017000      -8.28881000       0.01986979      -0.47083105       2.11604998
Zn       6.16171000       7.09634000      -7.90194000       1.40603109       0.03653502      -0.17697995
Zn       6.12389000       9.21702000      -0.41370000      -0.77278148       0.42006027       0.55975590
Zn       2.91306000       9.59317000     -10.41138000       1.05872712      -0.15025793      -0.25211621
Zn       6.19722000       9.29710000      -5.43344000       0.61487552       0.14844884       1.14272268
Zn       3.12038000       9.30962000      -5.32567000       0.75657618       0.35058697       0.07616948
Zn       1.48958000       9.91184000      -2.75420000      -0.67658642      -0.34719410      -0.43034695
Zn       4.53424000      10.21367000      -2.86637000       0.47204870       0.45785681      -0.87776640
Zn       1.44981000       9.53321000      -8.19608000       1.36630220       0.47969964      -0.07623273
Zn       5.05483000      10.09850000      -8.36568000      -1.33821924      -0.47790676      -0.19798013
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.17527714 magmom=3.79e-05 free_energy=-277.17841348 stress="-0.010312815344758775 -0.0018026784516165623 -0.00378281325623997 -0.0018026784516165623 0.022567737745384033 0.0006712549702934726 -0.00378281325623997 0.0006712549702934726 -0.0011253580576526662" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00675458       0.05939475       0.73133596
O        4.70901000       0.37493000      -1.99708000       0.00523402       0.04925608       0.73254144
O        1.56967000       0.37493000      -7.23145000      -0.01518262       0.05577446       0.70373535
O        4.70901000       0.37493000      -7.23163000       0.01407199       0.05899542       0.70185732
O        3.13933000       1.37281000      -4.61426000       0.02380920      -0.16704682       0.11538991
O        6.27867000       1.37281000      -4.61445000      -0.01377055      -0.14671206       0.10942494
O        3.13933000       1.37281000      -9.84882000      -0.00540932      -0.07954852       0.10065067
O        6.27867000       1.37281000      -9.84900000       0.00084561      -0.09419725       0.10970609
O        0.00000000       3.36856000      -1.99680000      -0.01263838      -0.23307046       0.08154052
O        3.13934000       3.36856000      -1.99698000      -0.00628827      -0.28861175       0.08174213
O        0.00000000       3.36856000      -7.23136000      -0.01528791      -0.18583865      -0.04784426
O        3.13934000       3.36856000      -7.23154000      -0.04878058      -0.44167411      -0.04126610
O        1.56967000       4.36645000      -4.61417000       0.09389812       0.42957615      -0.13122918
O        4.70900000       4.36645000      -4.61435000       0.10557050      -0.45951609       0.10244510
O        1.56967000       4.36645000      -9.84873000      -0.22607580       0.47069276      -0.03966320
O        4.70900000       4.36645000      -9.84891000       0.08575999       0.19295790      -0.10735953
O        1.51942000       6.48757000      -2.15952000      -0.57050292      -1.20326914       0.79295578
O        4.69750000       6.31470000      -2.05015000      -0.55193096      -1.01683271       0.75123369
O        1.69137000       6.40208000      -7.20997000      -0.87467744      -0.92680705      -0.91508271
O        4.50189000       6.25739000      -7.31780000       1.17107586      -0.43737186      -1.39427764
O        3.43572000       7.27254000      -4.48636000      -0.71009117       0.78966039      -0.04747833
O        6.19839000       7.26905000      -4.82119000       1.71607997       0.31596928      -1.62891289
O        3.04226000       7.24632000     -10.16018000       0.20402396       0.39616283      -0.19306211
O        6.15697000       7.39345000      -9.75963000       0.16284606      -0.12499059      -1.14556486
O        6.09504000       9.16479000      -2.22868000      -0.49936509      -0.46844180      -0.34658480
O        2.93444000       9.60250000      -1.76246000       1.76557594      -1.03134842      -0.52734624
O        6.03970000       9.07123000      -7.31269000       1.44928474      -0.39991231       0.27031439
O        3.26374000       9.18136000      -7.40536000      -0.98899623      -0.11969656      -0.16398292
O        1.42360000      10.16549000      -4.64766000       1.24958756      -0.28441816      -0.44674852
O        4.78185000      10.49334000      -4.68251000      -1.19347805      -1.05342635       0.47510124
O        1.13096000      10.25370000      -9.87732000       1.27167462       0.04729087       0.23788460
O        4.57725000      10.50464000     -10.09218000       0.17240394       0.07284235      -0.92814489
Zn       1.56967000       0.37493000      -0.00603000      -0.00026398       0.96625417      -1.40171770
Zn       4.70901000       0.37493000      -0.00622000      -0.00075431       0.96968237      -1.40072844
Zn       1.56967000       0.37493000      -5.24059000       0.00576127       0.99077811      -1.38277856
Zn       4.70901000       0.37493000      -5.24077000      -0.00838198       0.97831037      -1.38027625
Zn       3.13933000       1.37281000      -2.62340000      -0.00993451      -0.23816841       0.64402276
Zn       6.27867000       1.37281000      -2.62359000       0.00750322      -0.26896019       0.63896811
Zn       3.13933000       1.37281000      -7.85796000      -0.00277800      -0.21903906       0.69953661
Zn       6.27867000       1.37281000      -7.85814000      -0.00071634      -0.30566050       0.66654004
Zn       0.00000000       3.36856000      -0.00594000      -0.03431869      -0.62295953      -0.20154526
Zn       3.13934000       3.36856000      -0.00613000       0.02494748      -0.43816738      -0.25465642
Zn       0.00000000       3.36856000      -5.24050000       0.33598233      -0.51869442      -0.04421825
Zn       3.13934000       3.36856000      -5.24068000      -0.26906713      -0.39378043      -0.13330442
Zn       1.56967000       4.36645000      -2.62331000       0.12959124       0.79316695      -0.21295091
Zn       4.70900000       4.36645000      -2.62350000      -0.20762320       0.16423209      -0.06321595
Zn       1.56967000       4.36645000      -7.85787000       0.16883882       0.42383284       0.27178517
Zn       4.70900000       4.36645000      -7.85805000      -0.14896939      -0.35098005      -0.29911529
Zn       1.33412000       6.28647000      -0.08429000       0.63379864       0.20892456      -0.61490652
Zn       4.79805000       6.25249000      -0.11931000      -0.71958351       0.05182722       0.48907718
Zn       1.87739000       6.47241000      -5.30806000      -0.41841561      -0.10147582       1.11474224
Zn       4.95504000       6.03571000      -5.56763000      -0.85756681       0.82773614       2.16309035
Zn       3.17054000       7.47768000      -2.37145000      -0.37336004      -0.00491728      -0.87362502
Zn       6.07527000       7.06518000      -3.02162000       1.22163169       1.04320813       1.01391094
Zn       3.16804000       7.22431000      -8.25857000      -0.30841406       1.06271093       0.65020459
Zn       6.26855000       7.13165000      -7.87439000      -0.25977423       0.04687493       0.67358210
Zn       6.10154000       9.32793000      -0.38136000      -0.52495449      -0.10602499       0.82281781
Zn       2.95287000       9.58698000     -10.32827000      -0.68848506      -0.03162466       0.19938578
Zn       6.19644000       9.29594000      -5.41871000      -0.65126387       0.25934381       1.01136893
Zn       3.13674000       9.31109000      -5.20492000       0.60012398       0.30355183      -0.65703475
Zn       1.51864000       9.85982000      -2.82095000      -1.68289107       0.42161369      -1.30229320
Zn       4.47508000      10.14332000      -2.80602000       0.58639198       0.08316471      -1.09154884
Zn       1.47973000       9.53987000      -8.19020000       0.93211489       0.24287653       1.16356550
Zn       4.98206000      10.03147000      -8.43029000      -1.23168150      -0.01347925       1.09800673
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.09488175 magmom=0.0001045 free_energy=-276.09509787 stress="-0.016932997503392357 0.0008654714355447422 0.0002488912800393299 0.0008654714355447422 0.01513370267997859 -0.002180095162202482 0.0002488912800393299 -0.002180095162202482 0.005112077834409004" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00690993       0.02645433       0.71212208
O        4.70901000       0.37493000      -1.99708000       0.00763160       0.01990871       0.71328960
O        1.56967000       0.37493000      -7.23145000      -0.00615805       0.03903813       0.73210546
O        4.70901000       0.37493000      -7.23163000       0.00634619       0.05525281       0.72551774
O        3.13933000       1.37281000      -4.61426000       0.02943510      -0.13136035       0.09003543
O        6.27867000       1.37281000      -4.61445000      -0.02027903      -0.12253369       0.09298272
O        3.13933000       1.37281000      -9.84882000      -0.01818036      -0.17749878       0.12641418
O        6.27867000       1.37281000      -9.84900000       0.01236392      -0.17907865       0.12526634
O        0.00000000       3.36856000      -1.99680000      -0.01596822      -0.32550658      -0.05697748
O        3.13934000       3.36856000      -1.99698000       0.02659646      -0.44108299      -0.05879785
O        0.00000000       3.36856000      -7.23136000       0.07520879      -0.27560613       0.08624042
O        3.13934000       3.36856000      -7.23154000      -0.08697256      -0.39094068       0.08363681
O        1.56967000       4.36645000      -4.61417000       0.10857155       0.60088327      -0.27087322
O        4.70900000       4.36645000      -4.61435000       0.14639766       0.17403521      -0.23543994
O        1.56967000       4.36645000      -9.84873000      -0.14120733       0.47066196       0.04546088
O        4.70900000       4.36645000      -9.84891000      -0.05139943       0.02246586      -0.47770399
O        1.59741000       6.38873000      -2.05750000      -0.57579781      -0.31717830      -1.05091427
O        4.69758000       6.28956000      -1.99791000      -0.55086812      -0.30698482      -1.44374420
O        1.63937000       6.42322000      -7.28889000       1.44999651      -1.70413606       0.35827016
O        4.67642000       6.12595000      -7.61390000       0.58171175       2.74006267       1.98663645
O        3.47500000       7.39787000      -4.66998000      -0.54931243      -0.76657538       0.09011683
O        0.18794000       7.28437000      -4.83660000      -3.00202270       0.99958080       0.22535114
O        3.09986000       7.32210000     -10.31017000      -1.51272059       1.17942665       2.08929706
O        6.11825000       7.31303000      -9.80578000       0.63016789       0.75837866      -0.28307803
O        6.16813000       9.11355000      -2.20258000      -0.99508675       0.11820026       0.00280264
O        2.98132000       9.32545000      -1.77971000      -0.26544057       2.38438929      -0.32364676
O        6.19127000       9.14555000      -7.31049000      -1.34911051      -0.11558211       0.33048019
O        3.10995000       9.24141000      -7.38022000       3.40199290      -1.09229647       0.77134341
O        1.56944000      10.15875000      -4.79525000      -1.73284314       0.33185687       0.54917700
O        4.41588000      10.47605000      -4.63133000       3.54509621       1.13608457       0.68281625
O        1.30214000      10.32469000      -9.73887000      -0.93746809       0.08597146      -1.69768777
O        4.59685000      10.57534000     -10.18997000       0.02037072      -0.16442183       0.47674238
Zn       1.56967000       0.37493000      -0.00603000       0.00293220       0.99460438      -1.39285170
Zn       4.70901000       0.37493000      -0.00622000      -0.00297843       1.00689460      -1.39517426
Zn       1.56967000       0.37493000      -5.24059000       0.00303834       0.99791405      -1.39281312
Zn       4.70901000       0.37493000      -5.24077000      -0.00510380       0.98267060      -1.38644948
Zn       3.13933000       1.37281000      -2.62340000      -0.00757275      -0.17958634       0.70092368
Zn       6.27867000       1.37281000      -2.62359000       0.00694771      -0.22201702       0.68927923
Zn       3.13933000       1.37281000      -7.85796000      -0.00380611      -0.22954039       0.64199534
Zn       6.27867000       1.37281000      -7.85814000       0.00305593      -0.26499805       0.63091785
Zn       0.00000000       3.36856000      -0.00594000      -0.18238514      -0.39297908      -0.14018985
Zn       3.13934000       3.36856000      -0.00613000       0.15422792      -0.30121957      -0.20087010
Zn       0.00000000       3.36856000      -5.24050000       0.35657035      -0.59045823      -0.13538785
Zn       3.13934000       3.36856000      -5.24068000      -0.33327690      -0.50766979      -0.16566634
Zn       1.56967000       4.36645000      -2.62331000       0.18452935       0.72824499      -0.02193484
Zn       4.70900000       4.36645000      -2.62350000      -0.20844658       0.16271040       0.19807233
Zn       1.56967000       4.36645000      -7.85787000       0.07711460       0.19325609      -0.00505706
Zn       4.70900000       4.36645000      -7.85805000       0.01956564      -3.05462530      -0.89571878
Zn       1.32391000       6.28869000      -0.13879000       0.53521740       0.25925257       0.26798143
Zn       4.63968000       6.32790000      -0.13434000       0.89962929      -1.16534035       1.28263097
Zn       1.70982000       6.49081000      -5.29805000       3.04752019      -1.41063646       0.11348487
Zn       4.84377000       6.06700000      -5.59322000      -0.51838031       1.30033874       1.00998796
Zn       3.18665000       7.64745000      -2.39619000      -0.14025054      -3.92674814      -0.90157638
Zn       6.07419000       7.10532000      -2.96140000       1.34211490       0.37514814       0.48215771
Zn       3.21110000       7.18931000      -8.16726000      -0.50817762       1.15689613      -0.68899454
Zn       0.08518000       7.17607000      -7.82205000      -1.74917371       0.89925054      -1.25391343
Zn       6.04835000       9.43828000      -0.30136000       1.16555772      -0.36878945       0.63949520
Zn       2.96330000       9.57408000     -10.23577000      -0.18608391      -0.55144699      -1.28669653
Zn       6.16807000       9.30824000      -5.34288000      -0.45378593       0.67609481       0.25088431
Zn       3.18347000       9.31447000      -5.12181000      -0.95332727      -2.24441023      -2.39411484
Zn       1.46890000       9.82326000      -2.95570000       0.07667163       0.32004834      -0.12653598
Zn       4.44843000      10.07609000      -2.80702000       0.88071266       0.07630259       0.00634769
Zn       1.55693000       9.56123000      -8.11544000      -1.42920154       0.85073890       0.32247546
Zn       4.83214000       9.95029000      -8.43835000      -0.29759692      -0.20176920       1.35006941
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.00452189 magmom=-1.16e-05 free_energy=-277.00535384 stress="-0.009655928184918375 -0.0030460685523941455 0.0032230624158162725 -0.0030460685523941455 0.01657555522607711 -0.0025406359930327106 0.0032230624158162725 -0.0025406359930327106 0.011157179375813297" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.01048858       0.02450979       0.72609978
O        4.70901000       0.37493000      -1.99708000       0.00876850       0.02246476       0.72687424
O        1.56967000       0.37493000      -7.23145000       0.00360819       0.04877026       0.72000953
O        4.70901000       0.37493000      -7.23163000       0.00483805       0.02774286       0.72557637
O        3.13933000       1.37281000      -4.61426000       0.00972168      -0.13143107       0.09346450
O        6.27867000       1.37281000      -4.61445000      -0.00560333      -0.11736193       0.10216976
O        3.13933000       1.37281000      -9.84882000      -0.00419230      -0.13460908       0.12127996
O        6.27867000       1.37281000      -9.84900000      -0.00615634      -0.11312847       0.11230395
O        0.00000000       3.36856000      -1.99680000      -0.12023573      -0.40488898      -0.00187697
O        3.13934000       3.36856000      -1.99698000      -0.00335468      -0.58607766       0.01902805
O        0.00000000       3.36856000      -7.23136000      -0.02307328      -0.38877374       0.00802631
O        3.13934000       3.36856000      -7.23154000       0.27071344      -0.42759483       0.02102530
O        1.56967000       4.36645000      -4.61417000       0.02245614       0.75102951      -0.29443623
O        4.70900000       4.36645000      -4.61435000       0.07950075       0.52446260      -0.52306410
O        1.56967000       4.36645000      -9.84873000      -0.07265499       0.61754929      -0.35195184
O        4.70900000       4.36645000      -9.84891000      -0.28259458       0.74636568      -0.29660412
O        1.54014000       6.21765000      -2.13740000      -0.00929451       1.68764947      -0.20568891
O        4.55549000       6.21402000      -2.15505000       0.06086124       1.34026605       0.79906077
O        1.78712000       6.14073000      -7.32785000      -0.38029472       1.98618826       0.70304314
O        4.93730000       6.35006000      -7.53061000      -2.98270823      -2.04901394       0.99801333
O        3.35449000       7.37972000      -4.82938000      -0.91350981      -0.61918364       1.20109393
O        6.25876000       7.46097000      -4.94559000       0.15910285      -1.71167720       1.06820653
O        2.91472000       7.60375000     -10.04397000       0.64606157      -1.72863223       0.21611754
O        6.18714000       7.38327000      -9.95410000      -0.70633491       0.26874488       0.23014616
O        6.05297000       9.07358000      -2.17806000       1.05203017       0.14341658       0.30172718
O        2.99399000       9.45050000      -1.87632000      -1.67874264      -0.55791960      -0.06192179
O        6.16218000       9.19363000      -7.24598000       0.53653119       0.16240703      -0.69212696
O        3.43805000       9.09898000      -7.25301000      -2.64045500      -0.34156438       0.42481526
O        1.48052000      10.20676000      -4.87989000       1.15595727       0.17775543      -0.30882100
O        4.62395000      10.56228000      -4.51925000       0.16361231      -0.76818125      -1.52074324
O        1.32918000      10.40789000      -9.89891000       0.03440659      -0.47402318       1.56724919
O        4.59602000      10.62554000     -10.20607000      -0.70396816      -0.55675293       1.58091360
Zn       1.56967000       0.37493000      -0.00603000       0.00886778       0.98830161      -1.40946302
Zn       4.70901000       0.37493000      -0.00622000      -0.00712096       0.98700287      -1.40863003
Zn       1.56967000       0.37493000      -5.24059000       0.00221195       0.99417246      -1.39310036
Zn       4.70901000       0.37493000      -5.24077000      -0.00258849       0.98527043      -1.39857528
Zn       3.13933000       1.37281000      -2.62340000      -0.00324228      -0.15765874       0.70393810
Zn       6.27867000       1.37281000      -2.62359000       0.00088850      -0.21433685       0.68416901
Zn       3.13933000       1.37281000      -7.85796000       0.01487758      -0.22341647       0.67009823
Zn       6.27867000       1.37281000      -7.85814000      -0.00678146      -0.22361550       0.67673967
Zn       0.00000000       3.36856000      -0.00594000       0.00581810      -0.44187778      -0.23104049
Zn       3.13934000       3.36856000      -0.00613000      -0.02729327      -0.46294220      -0.28259667
Zn       0.00000000       3.36856000      -5.24050000       0.18165734      -0.46235486      -0.20062310
Zn       3.13934000       3.36856000      -5.24068000      -0.18894729      -0.48989826      -0.18313384
Zn       1.56967000       4.36645000      -2.62331000       0.19875869      -0.55513436      -0.27448308
Zn       4.70900000       4.36645000      -2.62350000      -0.12717431      -0.66101547      -0.12455101
Zn       1.56967000       4.36645000      -7.85787000      -0.18998620      -1.11213504      -0.33172651
Zn       4.70900000       4.36645000      -7.85805000       0.07179796      -0.19532444      -0.25682288
Zn       1.34528000       6.30564000      -0.18886000       0.28560009      -0.02844594       0.48747824
Zn       4.50054000       6.35964000      -0.08653000       0.72598791      -0.01138738       0.18437281
Zn       1.66203000       6.44131000      -5.26553000      -0.05668243      -0.62883586      -0.03028205
Zn       4.69065000       6.17669000      -5.55528000       0.59096321       0.18987519       0.68301228
Zn       3.19441000       7.62959000      -2.47686000      -0.54534039      -1.90967072      -0.38622371
Zn       6.15023000       7.17305000      -2.84734000       0.36984820      -0.07867720      -0.21492371
Zn       3.22989000       7.22023000      -8.10193000       0.09779313      -0.01590379       0.22004990
Zn       0.13532000       7.27826000      -7.82284000       2.23091601       1.11967308      -1.16469299
Zn       6.05465000       9.53612000      -0.17530000       1.17799510      -1.00183980      -0.49309546
Zn       2.96087000       9.53423000     -10.20365000       0.04495248       0.74086415      -2.02590963
Zn       6.09902000       9.36305000      -5.24065000      -1.03405082       0.86038856      -0.60623945
Zn       3.20577000       9.24079000      -5.15140000       0.12173905       1.46544788      -0.97941409
Zn       1.40331000       9.80150000      -3.11202000      -0.14614220       0.04550411       1.73067640
Zn       4.47379000      10.00860000      -2.80883000       0.83050707       0.79861518       0.26988798
Zn       1.60049000       9.62785000      -7.99526000      -0.07539954       0.93044515      -0.34702832
Zn       4.64968000       9.85368000      -8.37241000       1.78506130       1.35040164      -0.77687620
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.72545936 magmom=4.05e-05 free_energy=-276.72600514 stress="-0.010508061615325252 -0.0006056018902057868 -0.0006788390592398788 -0.0006056018902057868 0.01926233327171516 -0.0026329157567495072 -0.0006788390592398788 -0.0026329157567495072 0.007484861927402306" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.01134111       0.04693370       0.73605073
O        4.70901000       0.37493000      -1.99708000       0.00822860       0.04778785       0.73477242
O        1.56967000       0.37493000      -7.23145000      -0.00310493       0.02877665       0.71059499
O        4.70901000       0.37493000      -7.23163000       0.00720421       0.01259420       0.71424311
O        3.13933000       1.37281000      -4.61426000      -0.00890349      -0.17515040       0.13009825
O        6.27867000       1.37281000      -4.61445000       0.00511544      -0.15055671       0.13469637
O        3.13933000       1.37281000      -9.84882000      -0.00662968      -0.10136330       0.08340496
O        6.27867000       1.37281000      -9.84900000      -0.00824689      -0.06383724       0.07867524
O        0.00000000       3.36856000      -1.99680000      -0.06996854      -0.18958590       0.07638801
O        3.13934000       3.36856000      -1.99698000      -0.09713098      -0.36047719       0.09786058
O        0.00000000       3.36856000      -7.23136000       0.05007110      -0.42109896      -0.07370335
O        3.13934000       3.36856000      -7.23154000       0.12785597      -0.58527891      -0.03522324
O        1.56967000       4.36645000      -4.61417000      -0.09310824       0.41123352      -0.08335345
O        4.70900000       4.36645000      -4.61435000      -0.05536138       0.35769478      -0.18432482
O        1.56967000       4.36645000      -9.84873000      -0.11334745       0.91108172      -0.47366642
O        4.70900000       4.36645000      -9.84891000      -0.29387818       0.94585859      -0.30822809
O        1.49840000       6.33669000      -2.25558000       1.00324988      -0.42176575       1.30588150
O        4.48042000       6.32300000      -2.15917000       1.71510917      -0.87908654       1.58801428
O        1.84840000       6.19033000      -7.23206000      -1.82880817       0.60378906       0.02428675
O        4.78368000       6.30903000      -7.31108000       1.15536309      -0.41791260      -1.64139737
O        3.09181000       7.28946000      -4.71116000       0.81153466       1.43178479       1.61443672
O        5.98812000       7.41578000      -4.80472000       1.79066711      -0.00539900       0.76705074
O        2.81799000       7.58717000      -9.77505000       0.35282073      -0.96027056      -2.43465392
O        6.13716000       7.49900000     -10.03985000      -0.37248050      -0.77645628       0.64304758
O        6.10713000       9.09449000      -2.09275000       0.01281278       0.78848779       0.39287438
O        2.75958000       9.59241000      -1.96869000       1.73514190      -1.29950910       0.15597165
O        6.18193000       9.26185000      -7.29589000      -0.29634824      -0.26328288       0.23832755
O        3.36387000       8.93290000      -7.09214000      -0.97293568       1.50995051      -1.45451432
O        1.55537000      10.27194000      -4.98987000       0.29789494      -0.64962837       0.35848471
O        4.84311000      10.59516000      -4.59306000      -3.11080805       0.81178276       1.32753197
O        1.35113000      10.39886000      -9.76098000       0.31788449      -0.11784086       1.19863824
O        4.49359000      10.57046000      -9.94262000       0.76149394       0.18302210      -1.12637065
Zn       1.56967000       0.37493000      -0.00603000       0.00928817       0.97973202      -1.39561222
Zn       4.70901000       0.37493000      -0.00622000      -0.00857956       0.97970094      -1.39433034
Zn       1.56967000       0.37493000      -5.24059000       0.00357004       0.99082451      -1.40383391
Zn       4.70901000       0.37493000      -5.24077000      -0.00466889       0.99537693      -1.40696690
Zn       3.13933000       1.37281000      -2.62340000      -0.00276131      -0.22306196       0.64151886
Zn       6.27867000       1.37281000      -2.62359000      -0.00153556      -0.27367893       0.62495287
Zn       3.13933000       1.37281000      -7.85796000       0.00772278      -0.16590678       0.72383585
Zn       6.27867000       1.37281000      -7.85814000      -0.00175880      -0.19338138       0.72069217
Zn       0.00000000       3.36856000      -0.00594000      -0.02910926      -0.48676057      -0.20433341
Zn       3.13934000       3.36856000      -0.00613000       0.00958084      -0.54627273      -0.24142478
Zn       0.00000000       3.36856000      -5.24050000      -0.03460480      -0.31516311      -0.20656288
Zn       3.13934000       3.36856000      -5.24068000       0.02699484      -0.40459921      -0.21324148
Zn       1.56967000       4.36645000      -2.62331000       0.14456186      -0.08719231      -0.23479412
Zn       4.70900000       4.36645000      -2.62350000      -0.15421986       0.15500331      -0.22504301
Zn       1.56967000       4.36645000      -7.85787000      -0.06648235      -0.18623673       0.04682897
Zn       4.70900000       4.36645000      -7.85805000       0.06703309       0.13972909       0.08381331
Zn       1.37873000       6.32301000      -0.20853000      -0.17617706       0.23362339       0.50594532
Zn       4.41287000       6.38180000      -0.02715000       0.96227013       0.14746641      -0.12796091
Zn       1.63297000       6.34209000      -5.24228000      -2.20184042      -0.92184927      -0.30437349
Zn       4.57241000       6.28840000      -5.47290000       0.30374083      -0.63968819       1.47327027
Zn       3.16430000       7.49483000      -2.58823000      -1.69199376       0.92880180      -0.90689363
Zn       6.23732000       7.23556000      -2.75479000      -1.58882512       0.20416244      -0.85123211
Zn       3.25252000       7.24666000      -8.02437000       0.44638959      -0.91228153       1.14183898
Zn       0.24516000       7.40891000      -7.87818000      -0.75702350      -1.19583498      -0.27466323
Zn       6.11777000       9.57723000      -0.07916000       0.10467342      -0.55667368      -0.47087316
Zn       2.95532000       9.52366000     -10.28227000      -0.86007080       0.11125280      -1.90539749
Zn       6.00822000       9.43507000      -5.18451000       2.35016266      -1.99702623      -2.17974824
Zn       3.22262000       9.22058000      -5.23596000      -0.10931676       1.10338004       0.89019489
Zn       1.33343000       9.78769000      -3.18509000      -0.22936412       0.67924754       0.07921879
Zn       4.53196000       9.98159000      -2.79857000      -0.68996424       0.47706834      -0.12227168
Zn       1.63101000       9.74121000      -7.90018000       0.20814087       0.81174470      -0.27003906
Zn       4.55415000       9.81763000      -8.32205000       1.15412058      -0.08378414       2.11159069
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.78743899 magmom=0.0006565 free_energy=-277.78770419 stress="-0.008365721073440345 -0.00025739116065374057 -0.0017367860720689905 -0.00025739116065374057 0.022454494025781258 0.0010268733226044089 -0.0017367860720689905 0.0010268733226044089 0.0007850370824734482" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00300757       0.03946312       0.70196189
O        4.70901000       0.37493000      -1.99708000       0.00277969       0.03891232       0.69819586
O        1.56967000       0.37493000      -7.23145000       0.00433020       0.02505717       0.74599697
O        4.70901000       0.37493000      -7.23163000      -0.00389026       0.04022568       0.74204284
O        3.13933000       1.37281000      -4.61426000      -0.01679482      -0.08420404       0.10088743
O        6.27867000       1.37281000      -4.61445000       0.00887965      -0.08218140       0.10773363
O        3.13933000       1.37281000      -9.84882000      -0.01250559      -0.18684300       0.11145848
O        6.27867000       1.37281000      -9.84900000      -0.00099340      -0.16728730       0.10258507
O        0.00000000       3.36856000      -1.99680000       0.09702307      -0.29571626      -0.08815959
O        3.13934000       3.36856000      -1.99698000      -0.11358469      -0.35552903      -0.07485592
O        0.00000000       3.36856000      -7.23136000       0.17005708      -0.44953499       0.13098322
O        3.13934000       3.36856000      -7.23154000      -0.14467546      -0.36823657       0.13020056
O        1.56967000       4.36645000      -4.61417000      -0.01670751       0.12825092       0.12204727
O        4.70900000       4.36645000      -4.61435000      -0.22759245       0.66839233      -0.08920693
O        1.56967000       4.36645000      -9.84873000      -0.15786369       0.67630333      -0.09042109
O        4.70900000       4.36645000      -9.84891000      -0.24454050       0.39240249      -0.10876440
O        1.59641000       6.38809000      -2.10896000      -0.85973113      -1.22722359       0.12613072
O        4.68221000       6.32413000      -1.88909000      -0.33310333      -0.12176581      -1.22176059
O        1.58701000       6.40035000      -7.14119000       0.91197030      -1.19137478      -0.38177667
O        4.80058000       6.19739000      -7.34198000       0.10332092       1.22010098       0.96118899
O        2.95776000       7.43059000      -4.43012000       0.47771935      -0.46538524      -4.58138853
O        6.08950000       7.32446000      -4.56700000       0.14629909       0.39176176      -1.55641340
O        2.83806000       7.36168000      -9.91862000       0.36185239       1.06666299       1.02254956
O        6.02980000       7.46786000      -9.96856000       0.89214486      -0.03972763       0.79366937
O        6.18111000       9.25861000      -1.95660000      -0.11526743       0.18632050      -0.70595183
O        2.83763000       9.44605000      -2.02637000       0.36287889      -0.51680247       0.17025071
O        6.15000000       9.27604000      -7.28039000      -0.46701216      -0.23602808       1.05469650
O        3.07515000       9.02660000      -7.17615000       2.25917500      -0.68548368       0.55766276
O        1.64678000      10.22879000      -5.01410000      -1.95575311       0.06432465       0.56190028
O        4.54873000      10.64514000      -4.51551000       0.66584468      -1.31803010      -1.04816854
O        1.42201000      10.37120000      -9.48216000      -0.34905349       0.30251270      -2.99624294
O        4.52178000      10.52550000      -9.89735000       0.06363168      -0.64223222      -0.32154598
Zn       1.56967000       0.37493000      -0.00603000       0.00164216       0.99829398      -1.38217523
Zn       4.70901000       0.37493000      -0.00622000      -0.00120228       1.00573229      -1.38121668
Zn       1.56967000       0.37493000      -5.24059000       0.00236217       0.97367105      -1.41829391
Zn       4.70901000       0.37493000      -5.24077000      -0.00257117       0.98234208      -1.41457572
Zn       3.13933000       1.37281000      -2.62340000      -0.00274682      -0.21766653       0.69893829
Zn       6.27867000       1.37281000      -2.62359000       0.00303157      -0.23689839       0.69534018
Zn       3.13933000       1.37281000      -7.85796000      -0.00555975      -0.21766604       0.64266407
Zn       6.27867000       1.37281000      -7.85814000       0.00727400      -0.18600757       0.65490226
Zn       0.00000000       3.36856000      -0.00594000      -0.14178999      -0.26394240      -0.11333789
Zn       3.13934000       3.36856000      -0.00613000       0.12126639      -0.32198757      -0.13626694
Zn       0.00000000       3.36856000      -5.24050000      -0.17346883      -0.51116775      -0.33680441
Zn       3.13934000       3.36856000      -5.24068000       0.15711802      -0.59908060      -0.27735685
Zn       1.56967000       4.36645000      -2.62331000       0.05584366       0.24524970       0.22827959
Zn       4.70900000       4.36645000      -2.62350000      -0.04506701       0.64009277       0.28261154
Zn       1.56967000       4.36645000      -7.85787000      -0.07402866       0.36825606      -0.05694413
Zn       4.70900000       4.36645000      -7.85805000       0.09807991      -0.57599255      -0.36848561
Zn       1.39589000       6.34624000      -0.19811000      -1.05128725      -0.22867688       0.93032393
Zn       4.39060000       6.40447000     -10.45052000       1.33486572      -0.58153413       0.11638229
Zn       1.51283000       6.22328000      -5.22757000      -0.59199533       0.79502069       0.52229906
Zn       4.49423000       6.35492000      -5.33725000       0.63884441      -0.31419759       0.23807695
Zn       3.07981000       7.40685000      -2.69842000       1.37213440       0.17491042       3.97284282
Zn       6.24336000       7.29493000      -2.70357000      -0.66906142      -0.17403266       1.36300010
Zn       3.28607000       7.22562000      -7.91519000      -0.58890240      -0.65930608      -0.61737685
Zn       0.30693000       7.46896000      -7.95071000      -1.90142722      -0.36803893      -1.10542998
Zn       6.18381000       9.58141000      -0.01632000       0.03120493      -0.17653209       0.50519734
Zn       2.91284000       9.52965000     -10.45055000      -0.17082996       0.09927198      -0.63724317
Zn       6.01433000       9.43354000      -5.23304000       0.44039928       0.24506104      -0.79298265
Zn       3.24091000       9.26131000      -5.27023000       0.49483013       0.33244009       0.68591103
Zn       1.26825000       9.80850000      -3.22833000       0.74699421       0.49760324       0.83349241
Zn       4.55273000       9.98310000      -2.78840000      -0.35729941       0.04491529       0.85060793
Zn       1.65855000       9.88082000      -7.81920000      -1.91720540       0.93949617       1.16432585
Zn       4.54006000       9.79598000      -8.19477000       0.68272167       0.48326616      -0.02419133
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.92670462 magmom=0.0007596 free_energy=-277.92741538 stress="-0.01168870132473225 -0.003359202113005892 -0.00011074677266942181 -0.003359202113005892 0.0195431420877715 -0.0027196142194512293 -0.00011074677266942181 -0.0027196142194512293 0.003771673342095494" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00547066       0.02038744       0.70425035
O        4.70901000       0.37493000      -1.99708000      -0.00443243       0.01099068       0.70289645
O        1.56967000       0.37493000      -7.23145000       0.00972571       0.00201280       0.74657380
O        4.70901000       0.37493000      -7.23163000      -0.00975831       0.00491511       0.74619442
O        3.13933000       1.37281000      -4.61426000      -0.01952839      -0.07930256       0.09992558
O        6.27867000       1.37281000      -4.61445000       0.00901374      -0.09931817       0.10330644
O        3.13933000       1.37281000      -9.84882000      -0.00400334      -0.18732376       0.11142252
O        6.27867000       1.37281000      -9.84900000      -0.00725503      -0.18952481       0.10561268
O        0.00000000       3.36856000      -1.99680000       0.03391174      -0.48821611      -0.08020874
O        3.13934000       3.36856000      -1.99698000       0.01252037      -0.38200027      -0.08696845
O        0.00000000       3.36856000      -7.23136000       0.08121887      -0.54027668       0.15077172
O        3.13934000       3.36856000      -7.23154000      -0.06680775      -0.36281140       0.13409765
O        1.56967000       4.36645000      -4.61417000       0.08204572      -0.47679121       0.33191595
O        4.70900000       4.36645000      -4.61435000      -0.21605966       0.71019006       0.08672796
O        1.56967000       4.36645000      -9.84873000      -0.17169987       0.51780938      -0.02167792
O        4.70900000       4.36645000      -9.84891000      -0.18672752       0.44908281       0.00555411
O        1.57675000       6.21232000      -1.99055000      -0.16276803       0.84711386      -1.13651707
O        4.81569000       6.28630000      -1.85793000      -1.32137231       0.00260831      -0.84790886
O        1.50008000       6.35307000      -7.13995000       1.01725486      -0.58285734      -0.69521111
O        4.85867000       6.29540000      -7.22430000      -0.15520330      -0.21797649       0.27798666
O        2.96276000       7.46676000      -4.76731000      -0.21733046      -0.87720543       1.56261327
O        6.23243000       7.33920000      -4.58645000      -0.98530170       0.57218946       0.47046630
O        2.90901000       7.36068000      -9.90162000      -0.22926495       0.69937742       0.78893063
O        6.09395000       7.41958000      -9.79205000      -0.04401017       0.17952763      -2.48368515
O        6.22090000       9.44695000      -1.95517000      -0.08716346      -0.68799403       0.12609702
O        3.00207000       9.18434000      -2.04675000      -1.08093712       0.31825168      -0.46402937
O        6.06826000       9.24343000      -7.11289000       1.43041487       0.05969963      -2.20146704
O        3.15372000       9.04669000      -7.21130000      -1.28571256       0.21490730       0.49462992
O        1.41603000      10.19774000      -4.96159000       1.46785756       0.84607722      -0.59871585
O        4.40113000      10.48782000      -4.57435000       2.51499349       0.89848791       0.89432287
O        1.45622000      10.38006000      -9.65263000       0.59415965       0.14473192       1.08888304
O        4.56270000      10.37973000      -9.95531000      -0.53084725      -0.55529759       0.82962699
Zn       1.56967000       0.37493000      -0.00603000      -0.00325665       1.01375898      -1.38211501
Zn       4.70901000       0.37493000      -0.00622000       0.00421824       1.01376343      -1.38340417
Zn       1.56967000       0.37493000      -5.24059000      -0.00133658       0.98408011      -1.41590917
Zn       4.70901000       0.37493000      -5.24077000       0.00217375       0.99277878      -1.41440071
Zn       3.13933000       1.37281000      -2.62340000       0.00574917      -0.19865456       0.70504620
Zn       6.27867000       1.37281000      -2.62359000      -0.00294295      -0.17727050       0.71296611
Zn       3.13933000       1.37281000      -7.85796000      -0.00285626      -0.19753626       0.64611559
Zn       6.27867000       1.37281000      -7.85814000       0.00489493      -0.14373762       0.66274169
Zn       0.00000000       3.36856000      -0.00594000      -0.03506766      -0.28067696      -0.15841743
Zn       3.13934000       3.36856000      -0.00613000       0.00989127      -0.29587839      -0.14984707
Zn       0.00000000       3.36856000      -5.24050000      -0.21597490      -0.55929879      -0.38588169
Zn       3.13934000       3.36856000      -5.24068000       0.17074705      -0.55654570      -0.31923571
Zn       1.56967000       4.36645000      -2.62331000      -0.03242855      -0.44928401       0.17360230
Zn       4.70900000       4.36645000      -2.62350000       0.07034846       0.29735205       0.25083207
Zn       1.56967000       4.36645000      -7.85787000      -0.13175376       0.56557372      -0.02264923
Zn       4.70900000       4.36645000      -7.85805000       0.19953831       0.45336757       0.07356076
Zn       1.36080000       6.35783000      -0.12774000      -0.16255720      -0.29427652       1.47462764
Zn       4.44504000       6.39447000     -10.40400000       0.99095007      -0.62771802       0.07196158
Zn       1.36604000       6.15543000      -5.19678000       0.17506003       1.27366954      -0.46549733
Zn       4.46105000       6.39299000      -5.20094000       1.55431207      -0.72953250      -0.60554875
Zn       3.05282000       7.33537000      -2.66211000       0.49862650      -0.83250874      -0.18155399
Zn       6.20739000       7.34153000      -2.60722000       0.43346664      -0.08100412      -0.20490368
Zn       3.28633000       7.16840000      -7.84291000      -1.07509349      -0.46311704      -0.49934373
Zn       0.26797000       7.49373000      -8.05863000      -0.51303000      -0.86846757       2.33404661
Zn       6.24082000       9.57053000     -10.41128000      -0.80745169      -0.46904283      -0.23307214
Zn       2.86621000       9.53719000      -0.16612000       0.76394120      -0.15889752       1.07470501
Zn       6.04683000       9.42909000      -5.31463000      -1.37850423      -0.52737639       1.69730061
Zn       3.26279000       9.31706000      -5.26484000      -2.11954694      -0.93264828      -0.68941756
Zn       1.24377000       9.85335000      -3.21956000       1.06111321       0.06826132       1.39193458
Zn       4.55440000       9.99269000      -2.74637000       0.27440103       0.39889721      -0.33000740
Zn       1.59464000      10.05360000      -7.71272000      -0.83140003      -0.26522073      -0.86795554
Zn       4.56896000       9.80089000      -8.07643000       0.62136536       1.27572558      -2.50669719
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-278.06499973 magmom=0.0006916 free_energy=-278.06583815 stress="-0.009774213683245877 -0.00032247364821864715 0.0024220014008582893 -0.00032247364821864715 0.019000426429140915 -0.0022863710919529606 0.0024220014008582893 -0.0022863710919529606 0.0116466613903545" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00248583       0.00977757       0.72785083
O        4.70901000       0.37493000      -1.99708000      -0.00536223       0.00406775       0.72797242
O        1.56967000       0.37493000      -7.23145000       0.00631067       0.01070408       0.72557195
O        4.70901000       0.37493000      -7.23163000      -0.00421472      -0.00960776       0.73052560
O        3.13933000       1.37281000      -4.61426000      -0.01914410      -0.11177240       0.11075522
O        6.27867000       1.37281000      -4.61445000       0.00449093      -0.12489245       0.11014420
O        3.13933000       1.37281000      -9.84882000       0.00445034      -0.10184857       0.09853377
O        6.27867000       1.37281000      -9.84900000      -0.01708769      -0.12283287       0.09684091
O        0.00000000       3.36856000      -1.99680000      -0.06286405      -0.52129990       0.04682164
O        3.13934000       3.36856000      -1.99698000      -0.02674412      -0.46409074       0.02075482
O        0.00000000       3.36856000      -7.23136000      -0.06136983      -0.59159543       0.02679360
O        3.13934000       3.36856000      -7.23154000       0.15733316      -0.50971812       0.02379836
O        1.56967000       4.36645000      -4.61417000      -0.10747621      -0.38125172       0.17272726
O        4.70900000       4.36645000      -4.61435000      -0.05955970       0.43996409       0.09408733
O        1.56967000       4.36645000      -9.84873000      -0.16715189       0.51442294      -0.26770091
O        4.70900000       4.36645000      -9.84891000      -0.09486334       0.71042546       0.09679123
O        1.48515000       6.21206000      -2.07876000      -0.35263699       0.84204070       0.81233112
O        4.66295000       6.25697000      -2.03681000      -0.15018981       0.32310933       0.72414419
O        1.63819000       6.15908000      -7.25598000      -1.27192980       1.17099948       0.35662178
O        4.89279000       6.38557000      -7.05353000       0.26942427      -0.56264115      -1.33996992
O        2.91479000       7.33736000      -4.88512000      -0.45686973       0.29195418       1.72208943
O        6.17508000       7.47803000      -4.55940000      -0.28615064      -0.14760336       0.47815142
O        2.95125000       7.50653000      -9.71573000       0.19146825      -1.20840219      -1.13783471
O        6.17300000       7.43265000     -10.02891000      -0.88999050       0.71908571       0.55569868
O        6.22651000       9.48318000      -1.92947000      -0.15873683      -0.78715214       0.50987945
O        2.95333000       9.03999000      -2.15410000      -0.30285121       1.77796815      -0.15031513
O        6.25591000       9.22999000      -7.29904000      -1.14808968      -0.10052182       0.68316824
O        3.10714000       9.09280000      -7.14869000      -0.09231975       0.89090129      -1.01707476
O        1.43654000      10.33461000      -4.98599000       0.68418701      -0.06722181       0.57267991
O        4.70794000      10.42190000      -4.52654000      -1.41987061       0.28303043       0.01958214
O        1.56643000      10.42667000      -9.68689000      -0.64800561       0.01145690       0.75530537
O        4.50666000      10.11223000      -9.87161000       0.18245673       0.55760593      -1.10619633
Zn       1.56967000       0.37493000      -0.00603000      -0.00413952       1.00209376      -1.40338051
Zn       4.70901000       0.37493000      -0.00622000       0.00348411       0.99342999      -1.40196994
Zn       1.56967000       0.37493000      -5.24059000      -0.00628987       0.99517271      -1.40710048
Zn       4.70901000       0.37493000      -5.24077000       0.00547713       1.00092205      -1.41251449
Zn       3.13933000       1.37281000      -2.62340000       0.00344159      -0.18143708       0.68688861
Zn       6.27867000       1.37281000      -2.62359000      -0.00623142      -0.16237060       0.68882323
Zn       3.13933000       1.37281000      -7.85796000       0.00686257      -0.16474939       0.69927554
Zn       6.27867000       1.37281000      -7.85814000      -0.00390954      -0.13917572       0.70621921
Zn       0.00000000       3.36856000      -0.00594000       0.10810833      -0.47341450      -0.29395993
Zn       3.13934000       3.36856000      -0.00613000      -0.13029842      -0.41380840      -0.28533295
Zn       0.00000000       3.36856000      -5.24050000      -0.18817841      -0.55210746      -0.33444873
Zn       3.13934000       3.36856000      -5.24068000       0.12291870      -0.38996176      -0.32892188
Zn       1.56967000       4.36645000      -2.62331000      -0.02358940      -0.50948386       0.08740680
Zn       4.70900000       4.36645000      -2.62350000       0.07083380      -0.14924724       0.01819699
Zn       1.56967000       4.36645000      -7.85787000      -0.11630954      -0.53592579      -0.15213712
Zn       4.70900000       4.36645000      -7.85805000       0.20323714       0.61054687       0.54131852
Zn       1.32229000       6.34539000     -10.44938000       2.28440246      -1.01535626      -0.39807816
Zn       4.55381000       6.34966000     -10.35205000      -0.82528392       0.17578978      -0.39708342
Zn       1.22383000       6.16268000      -5.19097000       0.77128844       1.31272265      -0.75796639
Zn       4.51667000       6.38939000      -5.08966000       0.90361969      -0.54235403      -0.39149644
Zn       3.06090000       7.20873000      -2.61434000      -0.03807145      -0.82914616      -1.07053716
Zn       6.19032000       7.38360000      -2.50664000       0.20693143      -0.06199655      -0.44720075
Zn       3.22968000       7.08730000      -7.79647000       0.11146049       0.79048181       0.07389363
Zn       0.18013000       7.46844000      -8.06889000      -0.11943764      -1.79117719       0.99827783
Zn       6.26264000       9.53745000     -10.34233000       0.12211316       0.21201037      -0.36306301
Zn       2.85846000       9.53349000      -0.30041000       0.43981842      -0.46074318       1.67640698
Zn       6.01918000       9.39364000      -5.32869000       0.97133654      -1.00063004      -0.23854967
Zn       3.18921000       9.34131000      -5.27724000      -0.49055270       0.00394469       0.85461451
Zn       1.28486000       9.90791000      -3.14629000       0.95440440       0.19249649      -0.66596337
Zn       4.56541000      10.01880000      -2.71169000      -0.21922353      -0.23097008      -0.08839059
Zn       1.47308000      10.22769000      -7.64797000       2.24677135      -0.09112722      -1.42912216
Zn       4.62113000       9.86807000      -8.07874000      -1.06412249      -0.33949020       0.25536623
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.56403106 magmom=-0.0003487 free_energy=-276.56667445 stress="-0.010650160443284882 0.0018621129601244025 0.00047983549380225735 0.0018621129601244025 0.019525159082885553 0.0011654788715289187 0.00047983549380225735 0.0011654788715289187 0.014363349016108674" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00125937       0.01505559       0.72896825
O        4.70901000       0.37493000      -1.99708000      -0.00846305       0.02447588       0.72741161
O        1.56967000       0.37493000      -7.23145000       0.01116062       0.04074615       0.71778722
O        4.70901000       0.37493000      -7.23163000      -0.01228250       0.02600508       0.71932545
O        3.13933000       1.37281000      -4.61426000      -0.00518507      -0.06414747       0.09215804
O        6.27867000       1.37281000      -4.61445000      -0.01280456      -0.11536218       0.09666310
O        3.13933000       1.37281000      -9.84882000      -0.00100472      -0.06263949       0.11318696
O        6.27867000       1.37281000      -9.84900000      -0.00927186      -0.08533379       0.10696275
O        0.00000000       3.36856000      -1.99680000      -0.06380928      -0.51193113       0.06099971
O        3.13934000       3.36856000      -1.99698000      -0.16627419      -0.47011495       0.04902074
O        0.00000000       3.36856000      -7.23136000      -0.04023861      -0.53139403       0.01136055
O        3.13934000       3.36856000      -7.23154000       0.10459499      -0.34453038      -0.00522442
O        1.56967000       4.36645000      -4.61417000      -0.39169519       0.28681495      -0.05697779
O        4.70900000       4.36645000      -4.61435000       0.00803540       0.33230535      -0.02886032
O        1.56967000       4.36645000      -9.84873000      -0.13470631       0.07992630      -0.00268760
O        4.70900000       4.36645000      -9.84891000      -0.00935714       0.31596737       0.20744654
O        1.34336000       6.36528000      -2.01089000       1.16203394      -1.82974912       0.75469323
O        4.52750000       6.22974000      -2.05359000       2.05906467      -0.46487528       1.17369004
O        1.53058000       6.19205000      -7.31845000      -0.62196764       0.64237468       1.01975828
O        4.95132000       6.34612000      -7.12172000      -1.35640243      -0.63907817       0.05258653
O        2.78537000       7.23600000      -4.62086000       0.94423707       0.25818576      -0.52387287
O        6.02679000       7.58872000      -4.42007000       0.53429172      -1.16085841      -0.61046047
O        3.02889000       7.40404000      -9.73081000      -0.27093494      -1.07917983      -0.29494561
O        6.11631000       7.52955000     -10.29237000       0.83833185      -1.28882991       1.77391388
O        6.19674000       9.35735000      -1.82152000       0.33488094       0.63136691      -1.17906439
O        2.84447000       9.22565000      -2.28613000       1.37007954      -0.65302344       1.46252105
O        6.26239000       9.18613000      -7.44907000      -0.57520381       0.27753660       1.67428968
O        3.00458000       9.32809000      -7.24114000       0.89417719      -0.56516376       0.75532571
O        1.63624000      10.51539000      -4.90091000      -1.52457536      -0.31759213       0.12106520
O        4.84014000      10.45662000      -4.44554000      -1.15139085      -0.18629254      -1.08054533
O        1.57370000      10.48756000      -9.55782000      -0.54599657      -0.33458357      -1.20087514
O        4.47604000       9.93479000      -9.96195000       0.45408298       1.08726212       0.25336262
Zn       1.56967000       0.37493000      -0.00603000      -0.00775737       0.97399798      -1.41898529
Zn       4.70901000       0.37493000      -0.00622000       0.00609397       0.97147767      -1.41552885
Zn       1.56967000       0.37493000      -5.24059000      -0.01362594       0.98268101      -1.39790165
Zn       4.70901000       0.37493000      -5.24077000       0.01215385       0.97964254      -1.40099240
Zn       3.13933000       1.37281000      -2.62340000      -0.00782920      -0.19416321       0.69897278
Zn       6.27867000       1.37281000      -2.62359000       0.00005645      -0.17396446       0.69356331
Zn       3.13933000       1.37281000      -7.85796000       0.00407122      -0.24181714       0.67931844
Zn       6.27867000       1.37281000      -7.85814000      -0.00290359      -0.18531122       0.69633051
Zn       0.00000000       3.36856000      -0.00594000       0.03948779      -0.53058196      -0.35638790
Zn       3.13934000       3.36856000      -0.00613000      -0.04954493      -0.45144260      -0.35278096
Zn       0.00000000       3.36856000      -5.24050000      -0.03280553      -0.60709154      -0.28117229
Zn       3.13934000       3.36856000      -5.24068000      -0.01547303      -0.36230941      -0.26568366
Zn       1.56967000       4.36645000      -2.62331000      -0.18120558       0.60815003       0.30723578
Zn       4.70900000       4.36645000      -2.62350000       0.13288535      -0.10780058       0.21688784
Zn       1.56967000       4.36645000      -7.85787000      -0.08025269      -0.82647463      -0.02850102
Zn       4.70900000       4.36645000      -7.85805000       0.20732501       0.33875668       0.42375288
Zn       1.39077000       6.29009000     -10.29768000       0.78724849       0.76854826      -0.92999161
Zn       4.63436000       6.30850000     -10.31731000      -0.99228279       0.44532412      -0.74018553
Zn       1.11083000       6.24783000      -5.22586000       1.15665673       0.55320234       0.06783730
Zn       4.63017000       6.35286000      -4.99379000      -1.09785403       0.00824101      -0.65689558
Zn       3.04442000       7.03801000      -2.62905000      -1.94282712       1.57671328      -0.91137903
Zn       6.17818000       7.43540000      -2.41860000      -1.10289375       0.52913558       0.29512915
Zn       3.16851000       7.04107000      -7.74632000       0.73805141       1.40428240      -0.43426572
Zn       0.07705000       7.34336000      -8.00000000       0.08103777      -0.03804050      -0.70100115
Zn       0.01083000       9.51046000     -10.28641000       0.75044385       0.63736521      -0.30556943
Zn       2.87359000       9.50338000      -0.35162000      -0.57242051      -0.17330518       1.51647360
Zn       6.02326000       9.30154000      -5.34125000       1.03569199       0.80534520      -0.44758387
Zn       3.06718000       9.35365000      -5.25845000       1.01275860      -0.37869831       0.06736356
Zn       1.37774000       9.98318000      -3.09257000      -1.68551176       0.60425911      -0.58908796
Zn       4.57067000      10.03621000      -2.67718000       0.32669422      -0.39500224       0.32386712
Zn       1.45049000      10.41389000      -7.65462000       0.93177333      -0.49483971      -0.60527818
Zn       4.62436000       9.93479000      -8.09296000      -1.25190840      -0.33962286      -0.43654342
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.11724656 magmom=0.0001594 free_energy=-276.11833859 stress="-0.012320883193354362 -0.002017395858882327 0.00020957770550436434 -0.002017395858882327 0.020200287633606696 -0.0007222666184095152 0.00020957770550436434 -0.0007222666184095152 0.009877007200428623" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.01337565      -0.01189715       0.72523957
O        4.70901000       0.37493000      -1.99708000      -0.01502339      -0.00789983       0.72656817
O        1.56967000       0.37493000      -7.23145000       0.00768150       0.02545888       0.72494047
O        4.70901000       0.37493000      -7.23163000      -0.00940771       0.04892877       0.71984220
O        3.13933000       1.37281000      -4.61426000       0.01694439      -0.07512734       0.07107469
O        6.27867000       1.37281000      -4.61445000      -0.03132105      -0.12955068       0.06092166
O        3.13933000       1.37281000      -9.84882000      -0.00917855      -0.08915353       0.13161064
O        6.27867000       1.37281000      -9.84900000       0.00591877      -0.14454075       0.14008953
O        0.00000000       3.36856000      -1.99680000      -0.02941501      -0.81631682       0.01788232
O        3.13934000       3.36856000      -1.99698000      -0.04104419      -0.58058913       0.00887006
O        0.00000000       3.36856000      -7.23136000       0.06061495      -0.39919921       0.04320848
O        3.13934000       3.36856000      -7.23154000      -0.15254993      -0.27560376       0.02999520
O        1.56967000       4.36645000      -4.61417000      -0.43081480       0.60646219      -0.11985743
O        4.70900000       4.36645000      -4.61435000      -0.03150110       0.15172922       0.06460400
O        1.56967000       4.36645000      -9.84873000      -0.16458446      -0.73677658       0.69211008
O        4.70900000       4.36645000      -9.84891000       0.11534820      -0.37697953       0.36315469
O        1.38279000       6.20346000      -1.77396000       0.26597789       0.17821357      -0.75087042
O        4.74539000       6.15666000      -1.84346000      -1.19637111       0.84313146      -1.04706194
O        1.34233000       6.35860000      -7.13655000       1.99804114      -1.03325749      -0.29919466
O        4.72779000       6.17824000      -7.21206000      -0.05605295       0.77760790       1.04147092
O        2.83094000       7.20000000      -4.47932000       0.48781575       0.58806243      -2.22471255
O        6.00060000       7.48998000      -4.37571000       1.00250234       0.43261434       0.04817187
O        3.07473000       7.08125000      -9.79879000       0.62594437       2.03830374       1.78312317
O        6.21244000       7.42521000     -10.15633000       0.48465727       0.20885266       1.88165883
O        6.25149000       9.35844000      -1.91894000       0.54794440       0.91313121       0.23579605
O        2.95336000       9.34298000      -2.15108000      -0.90417540      -0.75576286      -0.15981404
O        6.09027000       9.16471000      -7.24842000       0.76709519       0.30663634      -1.10661175
O        3.03728000       9.49491000      -7.19841000      -0.81837206      -0.71555904       0.61015652
O        1.55032000      10.62398000      -4.79545000      -0.73371534      -0.85101651      -1.03634660
O        4.67263000      10.44251000      -4.55338000      -0.17981911      -1.42327803       0.19242234
O        1.47401000      10.49871000      -9.63381000       1.19064666       0.41231626       0.16277225
O        4.53788000       9.99371000     -10.04998000      -0.15329255       0.63726327       0.91361005
Zn       1.56967000       0.37493000      -0.00603000      -0.01184936       0.98610840      -1.42627549
Zn       4.70901000       0.37493000      -0.00622000       0.01202535       0.99207091      -1.42752991
Zn       1.56967000       0.37493000      -5.24059000      -0.01264704       1.00016666      -1.38746271
Zn       4.70901000       0.37493000      -5.24077000       0.01399644       0.98599015      -1.38004789
Zn       3.13933000       1.37281000      -2.62340000      -0.00532253      -0.15760395       0.72268580
Zn       6.27867000       1.37281000      -2.62359000       0.00435031      -0.07483574       0.73970834
Zn       3.13933000       1.37281000      -7.85796000      -0.00800789      -0.25062310       0.64344887
Zn       6.27867000       1.37281000      -7.85814000       0.00598203      -0.21936629       0.64726855
Zn       0.00000000       3.36856000      -0.00594000      -0.08571200      -0.42271817      -0.42878153
Zn       3.13934000       3.36856000      -0.00613000       0.08514006      -0.39726540      -0.35131805
Zn       0.00000000       3.36856000      -5.24050000       0.18876434      -0.58783875      -0.20769905
Zn       3.13934000       3.36856000      -5.24068000      -0.20184751      -0.35568497      -0.23359113
Zn       1.56967000       4.36645000      -2.62331000      -0.28918674       0.31602273       0.29448679
Zn       4.70900000       4.36645000      -2.62350000       0.20647549      -0.20263219       0.43597714
Zn       1.56967000       4.36645000      -7.85787000      -0.08515102      -0.16907464       0.24729321
Zn       4.70900000       4.36645000      -7.85805000       0.03444996      -0.70663210      -0.11512074
Zn       1.51943000       6.25455000     -10.18352000      -1.42438696      -0.12050934      -1.68972783
Zn       4.67138000       6.28087000     -10.32413000       0.25855685      -0.27983377      -0.76698995
Zn       1.05537000       6.38005000      -5.26152000       1.72573561      -0.51245361       1.25135361
Zn       4.69482000       6.30270000      -4.92521000      -2.08622548      -0.52885268      -0.95696719
Zn       2.93842000       6.91539000      -2.67455000       0.45469098       0.14460145       1.89696285
Zn       6.11846000       7.50339000      -2.30128000       0.49691892      -1.43427828       0.29948970
Zn       3.13337000       7.06816000      -7.71381000      -0.75507356       0.89186964      -0.79850659
Zn       6.22447000       7.20269000      -7.96749000      -1.18880289       1.75862857      -1.38732832
Zn       0.07621000       9.50530000     -10.24753000      -0.91106539      -0.95608977      -1.08581415
Zn       2.86273000       9.45669000      -0.31087000      -0.17842700       0.21085625       2.08020016
Zn       6.09275000       9.23474000      -5.37880000      -0.38214077       1.68240288       1.57926830
Zn       2.98058000       9.35348000      -5.22288000       1.09126018       0.50245893       0.43733546
Zn       1.40427000      10.09680000      -3.05824000      -0.48312910      -0.20338223       0.56684035
Zn       4.59805000      10.03699000      -2.63242000       0.80183482       0.42682131      -1.55322470
Zn       1.49986000      10.59725000      -7.70759000      -0.10945870      -1.78989850      -0.38025403
Zn       4.56050000       9.98876000      -8.13051000       0.20438287      -0.27462839      -0.91050419
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-275.52121553 magmom=0.0006987 free_energy=-275.52219426 stress="-0.008754633046009805 -0.0018484152131250475 0.0036804065628268092 -0.0018484152131250475 0.02115919284421505 -0.0015925846169980514 0.0036804065628268092 -0.0015925846169980514 0.004187315763383283" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.01161265       0.01816735       0.73404779
O        4.70901000       0.37493000      -1.99708000      -0.01192627      -0.00110251       0.73720914
O        1.56967000       0.37493000      -7.23145000      -0.00866786      -0.01136443       0.71946190
O        4.70901000       0.37493000      -7.23163000       0.00309792       0.01584288       0.71536481
O        3.13933000       1.37281000      -4.61426000       0.02999605      -0.13482610       0.12056294
O        6.27867000       1.37281000      -4.61445000      -0.03822734      -0.15067566       0.09909084
O        3.13933000       1.37281000      -9.84882000      -0.00205449      -0.07310444       0.08193381
O        6.27867000       1.37281000      -9.84900000       0.00633475      -0.11599577       0.10264031
O        0.00000000       3.36856000      -1.99680000      -0.16629912      -0.62193567       0.06234890
O        3.13934000       3.36856000      -1.99698000       0.17993911      -0.47200933       0.06744782
O        0.00000000       3.36856000      -7.23136000      -0.01381017      -0.44705812      -0.00978202
O        3.13934000       3.36856000      -7.23154000      -0.15804181      -0.63727114      -0.01492547
O        1.56967000       4.36645000      -4.61417000      -0.29520703       0.45542789       0.26287087
O        4.70900000       4.36645000      -4.61435000       0.07059565      -0.62313668       0.59744144
O        1.56967000       4.36645000      -9.84873000      -0.07096723      -1.24689191       0.77231034
O        4.70900000       4.36645000      -9.84891000       0.17940575      -0.39335501       0.26143975
O        1.50452000       6.04062000      -1.64590000      -0.91257307       1.28093636      -0.40743094
O        4.75197000       6.24662000      -1.82149000      -1.29977408      -0.15778275      -0.89383282
O        1.48038000       6.33048000      -7.05696000      -1.30336870      -0.76945945      -1.22762212
O        4.47886000       6.12006000      -7.06651000       2.06480379       0.60234463       0.63004965
O        2.99586000       7.27428000      -4.70410000      -0.54535332      -0.06972214       1.53952279
O        6.13611000       7.44605000      -4.30318000      -0.89840986       0.48657492       0.86409728
O        3.21489000       7.11296000      -9.55158000      -0.08330920       1.15169062      -1.64225412
O        0.12212000       7.33053000      -9.66440000      -0.31986744       0.97072146      -4.00786228
O        0.09200000       9.50957000      -1.96026000      -1.21304595      -1.20168062       1.71480415
O        2.98359000       9.29074000      -2.01378000      -0.34859476      -0.08420257      -0.84982053
O        6.05749000       9.22143000      -7.24998000       0.25040842       0.19317606      -0.98484885
O        2.95297000       9.53061000      -7.06780000       0.08820862       0.00862218      -1.48831817
O        1.26815000      10.55477000      -4.86450000       0.63420333      -0.48145194       0.52162235
O        4.47562000      10.15792000      -4.61970000       1.98466211       0.61868112       1.81186548
O        1.57300000      10.58176000      -9.72128000      -0.21812076      -0.05482866       0.39982957
O        4.59636000      10.21082000      -9.98938000       0.08803149      -0.23787449      -1.15843222
Zn       1.56967000       0.37493000      -0.00603000      -0.00704356       0.98915340      -1.40366812
Zn       4.70901000       0.37493000      -0.00622000       0.00502966       0.99198875      -1.41052920
Zn       1.56967000       0.37493000      -5.24059000      -0.00532312       1.01115218      -1.40648918
Zn       4.70901000       0.37493000      -5.24077000       0.00505341       0.98930222      -1.39744845
Zn       3.13933000       1.37281000      -2.62340000       0.00391986      -0.21235662       0.66008827
Zn       6.27867000       1.37281000      -2.62359000      -0.00442393      -0.13454661       0.68116096
Zn       3.13933000       1.37281000      -7.85796000      -0.01126530      -0.13077908       0.72234725
Zn       6.27867000       1.37281000      -7.85814000       0.00482467      -0.18789359       0.69879273
Zn       0.00000000       3.36856000      -0.00594000      -0.01373898      -0.52547344      -0.37307742
Zn       3.13934000       3.36856000      -0.00613000       0.00607438      -0.52719947      -0.28765028
Zn       0.00000000       3.36856000      -5.24050000       0.32185635      -0.44642037      -0.23991506
Zn       3.13934000       3.36856000      -5.24068000      -0.33940521      -0.27528323      -0.36091217
Zn       1.56967000       4.36645000      -2.62331000      -0.33762781      -0.63447680      -0.32812597
Zn       4.70900000       4.36645000      -2.62350000       0.25897118      -0.23388390       0.38372314
Zn       1.56967000       4.36645000      -7.85787000       0.03180387       0.20523955       0.65094531
Zn       4.70900000       4.36645000      -7.85805000      -0.05203877      -0.33687756       0.17569940
Zn       1.60632000       6.22065000     -10.14931000       0.41921905       0.62490099      -0.64786595
Zn       4.71874000       6.24270000     -10.36941000       0.11439721       0.37493655       0.35969141
Zn       1.09905000       6.49516000      -5.23450000       2.26697722      -1.11734667       0.15761442
Zn       4.65560000       6.23223000      -4.90753000      -0.61520642       1.15112774      -1.16437456
Zn       2.84349000       6.80590000      -2.65264000       1.33591590       1.70266015      -1.14174772
Zn       6.07550000       7.51881000      -2.16290000       1.25828000       0.14362825      -1.07371737
Zn       3.05703000       7.15999000      -7.71742000      -0.48638686       1.30695151       1.14220628
Zn       6.03069000       7.13686000      -7.98111000      -0.52465721       0.24668652       4.47438128
Zn       0.10743000       9.45990000     -10.25800000      -0.68943192       0.09126940      -0.14931604
Zn       2.84115000       9.41670000      -0.14976000       0.96168026       0.36813362       0.97433431
Zn       6.15362000       9.25453000      -5.33827000      -1.00472127       0.63857837       0.39408844
Zn       2.93984000       9.36856000      -5.16025000      -1.04628388      -0.60770718      -0.07302100
Zn       1.40548000      10.22281000      -3.01218000       1.59316812      -0.03113999      -0.83391729
Zn       4.66115000      10.05159000      -2.66087000      -0.69802057      -0.25806002      -1.20737169
Zn       1.55017000      10.69284000      -7.78594000      -0.32220214      -2.17401063      -0.08010501
Zn       4.48654000      10.02672000      -8.20364000      -0.11307537      -0.81871012       1.97334688
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-275.52448512 magmom=0.0007696 free_energy=-275.52950537 stress="-0.005064475966418996 -1.5081158772579689e-05 0.0021112144167420373 -1.5081158772579689e-05 0.023477965775844135 -0.001016600042002061 0.0021112144167420373 -0.001016600042002061 0.01040297022414272" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00451361       0.03195024       0.74283376
O        4.70901000       0.37493000      -1.99708000      -0.00647256       0.01367829       0.74506922
O        1.56967000       0.37493000      -7.23145000      -0.00000072       0.02625199       0.70436540
O        4.70901000       0.37493000      -7.23163000      -0.00246215       0.01799001       0.70537029
O        3.13933000       1.37281000      -4.61426000       0.02054207      -0.13714464       0.11602322
O        6.27867000       1.37281000      -4.61445000      -0.02608228      -0.13488498       0.11018086
O        3.13933000       1.37281000      -9.84882000       0.01303104      -0.02909484       0.08751615
O        6.27867000       1.37281000      -9.84900000       0.00004610      -0.03225079       0.09281560
O        0.00000000       3.36856000      -1.99680000      -0.20074602      -0.50669289       0.12582842
O        3.13934000       3.36856000      -1.99698000       0.06263587      -0.45790332       0.14251770
O        0.00000000       3.36856000      -7.23136000      -0.17358983      -0.55550532      -0.06291047
O        3.13934000       3.36856000      -7.23154000       0.05846946      -0.48976304      -0.09142325
O        1.56967000       4.36645000      -4.61417000      -0.14794962       0.59556786       0.24344889
O        4.70900000       4.36645000      -4.61435000       0.04371071      -0.88542198       0.62782770
O        1.56967000       4.36645000      -9.84873000       0.11805630      -1.05613164       0.54023725
O        4.70900000       4.36645000      -9.84891000       0.09940503       0.05937990       0.37021803
O        1.42464000       6.13586000      -1.63734000      -0.91311954       0.25559143      -0.64557356
O        4.51012000       6.31867000      -1.98029000       1.07702101      -0.66436986       0.89148182
O        1.40415000       6.17759000      -7.23344000      -0.32561694       1.31010167       0.78141821
O        4.61248000       6.20942000      -6.83937000      -1.30395619      -0.54104856      -1.41125173
O        3.03097000       7.34873000      -4.66345000      -1.04152247      -0.19092119       0.63248910
O        6.15201000       7.48070000      -4.11446000       0.18976199      -0.75315846      -1.46439556
O        3.37056000       7.42533000      -9.57648000      -0.65120524      -0.40489389      -0.53606671
O        0.19673000       7.41295000      -9.75678000      -1.16232038      -0.52093310       0.03026115
O        0.02341000       9.46948000      -1.72787000       0.00336221       0.15114346      -1.54169196
O        2.91187000       9.22472000      -2.05572000      -0.08428265       0.68122927       0.27667026
O        6.09901000       9.31325000      -7.47949000       0.19289260      -0.19526047       1.22753592
O        2.88658000       9.52381000      -7.16182000       0.63769822      -1.09419946       0.90058121
O        1.20516000      10.44970000      -4.83314000       1.97949794       1.00245112       0.48556030
O        4.58496000       9.95505000      -4.43704000      -1.02338694       0.68068344      -3.09906999
O        1.65414000      10.68493000      -9.71826000      -0.98474926      -0.19635529      -0.47834801
O        4.65112000      10.37710000     -10.07429000      -0.36910660      -0.58236681       0.84332327
Zn       1.56967000       0.37493000      -0.00603000      -0.00163199       0.96482731      -1.41469170
Zn       4.70901000       0.37493000      -0.00622000       0.00108543       0.95992378      -1.41725200
Zn       1.56967000       0.37493000      -5.24059000      -0.00296877       0.99620458      -1.39607871
Zn       4.70901000       0.37493000      -5.24077000       0.00417108       0.97937138      -1.39605473
Zn       3.13933000       1.37281000      -2.62340000       0.00177944      -0.22185031       0.65107220
Zn       6.27867000       1.37281000      -2.62359000      -0.00626032      -0.18073221       0.66115043
Zn       3.13933000       1.37281000      -7.85796000      -0.00065110      -0.18928261       0.72717997
Zn       6.27867000       1.37281000      -7.85814000      -0.00273011      -0.18667733       0.72950565
Zn       0.00000000       3.36856000      -0.00594000       0.14351429      -0.60882264      -0.42052629
Zn       3.13934000       3.36856000      -0.00613000      -0.13234919      -0.65430542      -0.37501134
Zn       0.00000000       3.36856000      -5.24050000       0.24243611      -0.34973886      -0.24118555
Zn       3.13934000       3.36856000      -5.24068000      -0.26672561      -0.33320477      -0.27730007
Zn       1.56967000       4.36645000      -2.62331000      -0.35860364      -0.05857044       0.01031844
Zn       4.70900000       4.36645000      -2.62350000       0.21451269       0.09617615       0.30506013
Zn       1.56967000       4.36645000      -7.85787000       0.05040915      -0.50122577       0.39136266
Zn       4.70900000       4.36645000      -7.85805000      -0.10745013       0.04490633       0.64170046
Zn       1.69738000       6.21967000     -10.15662000       0.44318999       1.51608535      -0.18006908
Zn       4.77341000       6.22780000     -10.40445000      -0.08902164       1.17367009      -0.21691541
Zn       1.25311000       6.55011000      -5.18516000       0.28793235      -0.70919629      -0.07551044
Zn       4.58036000       6.22003000      -4.94465000       0.61004277       1.45300916       0.72450514
Zn       2.81927000       6.79185000      -2.68037000       0.19526791       2.34447506      -0.77344399
Zn       6.09654000       7.52687000      -2.07845000       0.62135319      -0.37323346      -0.82437220
Zn       2.95233000       7.31521000      -7.66920000      -0.01454327       0.37707949       0.36637688
Zn       5.82993000       7.10427000      -7.83333000       2.45305579       2.05104312      -1.17258184
Zn       0.09381000       9.41442000     -10.27831000      -0.25311327       0.91315420       1.05616438
Zn       2.87283000       9.39466000     -10.41058000       1.42924598       0.01273625      -1.17333395
Zn       6.14477000       9.29425000      -5.27304000      -1.29006871      -1.24985221      -1.39268678
Zn       2.86930000       9.36500000      -5.10144000       0.52077079       0.03551966      -0.48013320
Zn       1.47266000      10.32815000      -2.98758000       0.24882529      -1.55897568       1.46908320
Zn       4.69480000      10.05100000      -2.72959000      -0.41706710      -0.78313953       3.80373107
Zn       1.57424000      10.66744000      -7.87008000      -1.40316071      -1.30194333      -0.00149999
Zn       4.41613000      10.02461000      -8.20037000       0.79467855      -0.05514921      -0.40140585
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-275.88977835 magmom=5.36e-05 free_energy=-275.89053751 stress="-0.005932296737206266 0.002099881608758025 -0.00032212599616033546 0.002099881608758025 0.02310027227305301 -0.0008074323037831211 -0.00032212599616033546 -0.0008074323037831211 0.013486736867506286" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00486977       0.00900793       0.74786395
O        4.70901000       0.37493000      -1.99708000      -0.01028524       0.01259357       0.74822038
O        1.56967000       0.37493000      -7.23145000      -0.00087131       0.02299499       0.70377805
O        4.70901000       0.37493000      -7.23163000      -0.00468742       0.02935228       0.70259263
O        3.13933000       1.37281000      -4.61426000       0.01446954      -0.16570502       0.10558637
O        6.27867000       1.37281000      -4.61445000      -0.01951949      -0.15761652       0.09723916
O        3.13933000       1.37281000      -9.84882000       0.00904223      -0.05911087       0.09873687
O        6.27867000       1.37281000      -9.84900000       0.00586289      -0.04940465       0.10514771
O        0.00000000       3.36856000      -1.99680000      -0.11348547      -0.57480207       0.13133619
O        3.13934000       3.36856000      -1.99698000      -0.14887783      -0.46504859       0.14611113
O        0.00000000       3.36856000      -7.23136000      -0.14376643      -0.47829380      -0.06986318
O        3.13934000       3.36856000      -7.23154000      -0.10260549      -0.42625830      -0.10356211
O        1.56967000       4.36645000      -4.61417000       0.00937791       0.65522353       0.11506679
O        4.70900000       4.36645000      -4.61435000      -0.10683131      -0.26319725       0.39104223
O        1.56967000       4.36645000      -9.84873000       0.26554803       0.15825528       0.30804824
O        4.70900000       4.36645000      -9.84891000       0.02143607       0.44215217       0.34518832
O        1.20472000       6.27655000      -1.74696000       2.30593533      -1.47932866      -0.03676815
O        4.46014000       6.24885000      -1.96611000       0.39025541       0.02265974       0.27760360
O        1.23676000       6.27281000      -7.25865000       0.78639422       0.67340183       0.42026448
O        4.46981000       6.18303000      -6.87014000      -1.28675845       0.11685437      -1.31450024
O        2.89903000       7.39720000      -4.49597000       1.57710832       0.50129922      -1.28886802
O        6.16676000       7.38245000      -4.21254000      -0.36790828      -0.03389093      -1.13801315
O        3.37794000       7.61021000      -9.77285000      -0.92503281      -2.25015182       1.16618670
O        0.06269000       7.40731000      -9.97698000       0.16446346      -0.25500161       1.15386983
O        6.21621000       9.44431000      -1.76822000       0.88537252       0.29786421      -0.50677972
O        2.85490000       9.30131000      -2.03958000       1.13233532       0.04996565       0.80989868
O        6.17605000       9.36699000      -7.45778000      -0.39700454      -0.46297067       0.93953512
O        2.93148000       9.32589000      -7.12712000      -0.08112272       0.75660156       0.02802350
O        1.46910000      10.54700000      -4.72465000      -1.93911413       0.27065649      -0.44284597
O        4.53652000       9.96574000      -4.61852000      -0.15073993       1.05507658       1.36618475
O        1.53395000      10.72801000      -9.80083000       0.17722588      -0.72465590      -0.02600452
O        4.63575000      10.42119000     -10.01460000       0.02214031      -0.15486639       0.62568953
Zn       1.56967000       0.37493000      -0.00603000       0.00157440       0.97463305      -1.42751736
Zn       4.70901000       0.37493000      -0.00622000      -0.00248990       0.97454407      -1.42602277
Zn       1.56967000       0.37493000      -5.24059000       0.00082232       1.00737185      -1.38871999
Zn       4.70901000       0.37493000      -5.24077000       0.00044547       0.99642491      -1.38717543
Zn       3.13933000       1.37281000      -2.62340000      -0.00817102      -0.19612434       0.65590146
Zn       6.27867000       1.37281000      -2.62359000      -0.00029710      -0.14527851       0.67414235
Zn       3.13933000       1.37281000      -7.85796000      -0.00635521      -0.19898878       0.71135155
Zn       6.27867000       1.37281000      -7.85814000      -0.00156592      -0.19593000       0.71679036
Zn       0.00000000       3.36856000      -0.00594000       0.07173776      -0.48949284      -0.44255920
Zn       3.13934000       3.36856000      -0.00613000      -0.04282577      -0.58566733      -0.37210822
Zn       0.00000000       3.36856000      -5.24050000       0.15323904      -0.24083223      -0.19186478
Zn       3.13934000       3.36856000      -5.24068000      -0.16201501      -0.31363574      -0.20729836
Zn       1.56967000       4.36645000      -2.62331000      -0.42326917       0.36078112       0.16353798
Zn       4.70900000       4.36645000      -2.62350000       0.22576738       0.13825196       0.21192215
Zn       1.56967000       4.36645000      -7.85787000      -0.04855155       0.10877574       0.45679806
Zn       4.70900000       4.36645000      -7.85805000      -0.12718226       0.01967753       0.45883827
Zn       1.80544000       6.30091000     -10.18007000      -0.54966324       0.94241929      -0.72370141
Zn       4.81990000       6.27398000     -10.44737000      -0.50424335       0.37128666      -0.13944753
Zn       1.41540000       6.55176000      -5.14953000      -2.06691940      -1.72934501      -0.91711061
Zn       4.53920000       6.28874000      -4.94996000       0.93273235       0.80023765       0.70456846
Zn       2.81049000       6.90497000      -2.73894000      -0.28405490       0.91144951       2.46586283
Zn       6.15081000       7.51945000      -2.05189000      -0.88192674       0.27958604      -1.31064473
Zn       2.84846000       7.48563000      -7.59005000      -0.12357505      -1.30727386      -0.73992432
Zn       5.76338000       7.18371000      -7.71968000       2.08968620       1.61131653      -1.20325877
Zn       0.06430000       9.41966000     -10.24689000      -0.27473454       0.70698778       0.09616176
Zn       2.97460000       9.38461000     -10.27465000      -0.31601410       1.34245949      -2.02986998
Zn       6.08785000       9.27324000      -5.28449000       1.26154512      -0.03617733      -0.52541406
Zn       2.82275000       9.35273000      -5.07406000       0.99852999      -0.41149672      -0.46744497
Zn       1.55619000      10.35023000      -2.89099000      -0.63868183      -0.84876279       0.90502205
Zn       4.69162000      10.00334000      -2.65738000      -1.65108944      -0.56300200      -0.66208889
Zn       1.52724000      10.55538000      -7.94679000      -0.71682297      -1.36627002       0.30125732
Zn       4.39231000      10.01409000      -8.20019000       1.12114209       0.00841799       0.43400767
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.16759275 magmom=-4.05e-05 free_energy=-276.17031369 stress="-0.01015778563906005 -0.004388117701086854 -0.00013274103943284804 -0.004388117701086854 0.022920268597892653 -0.002245995131425151 -0.00013274103943284804 -0.002245995131425151 0.012265250824960735" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00066602       0.01142593       0.72851295
O        4.70901000       0.37493000      -1.99708000      -0.00563312       0.01165195       0.72876892
O        1.56967000       0.37493000      -7.23145000      -0.02526995       0.02264224       0.72083132
O        4.70901000       0.37493000      -7.23163000       0.01090442       0.03455336       0.71570042
O        3.13933000       1.37281000      -4.61426000       0.00188366      -0.14760704       0.10647065
O        6.27867000       1.37281000      -4.61445000      -0.00732780      -0.12174728       0.08324469
O        3.13933000       1.37281000      -9.84882000       0.00248185      -0.13273730       0.10133944
O        6.27867000       1.37281000      -9.84900000       0.00796013      -0.11736537       0.12537511
O        0.00000000       3.36856000      -1.99680000      -0.06472573      -0.54843527       0.03373642
O        3.13934000       3.36856000      -1.99698000      -0.11111848      -0.48707002       0.03629067
O        0.00000000       3.36856000      -7.23136000      -0.06319774      -0.17744565       0.00388125
O        3.13934000       3.36856000      -7.23154000      -0.30243800      -0.62395519       0.02225372
O        1.56967000       4.36645000      -4.61417000       0.07601780       0.84122871      -0.02570494
O        4.70900000       4.36645000      -4.61435000      -0.17613225       0.50953176       0.21319980
O        1.56967000       4.36645000      -9.84873000       0.18612443       0.87676587       0.28024943
O        4.70900000       4.36645000      -9.84891000       0.09775686       0.49069703       0.09388840
O        1.37531000       6.18751000      -1.87969000      -0.33455106       0.53563981       0.77251371
O        4.53925000       6.19540000      -1.90219000      -0.18634226       1.25694598      -1.22741618
O        1.20770000       6.53116000      -7.17817000      -0.34585820      -1.34929158       0.11254696
O        4.04391000       6.16894000      -7.13031000       2.17951430       0.82481655       0.30747698
O        3.02046000       7.50306000      -4.54580000      -0.46567202      -0.83097083       0.37289125
O        6.13168000       7.29215000      -4.55769000       0.71039084       1.24506605       0.64846997
O        3.20574000       7.43749000      -9.73563000       1.92923801       2.04626162       1.01117813
O        6.25996000       7.39024000      -9.94454000       1.11896894       1.03206658       0.80511058
O        0.03892000       9.46903000      -1.94715000      -0.07061039      -0.60507558       0.90500593
O        3.01156000       9.39804000      -1.83796000      -0.70261599      -0.79418403       0.62672908
O        6.17175000       9.33885000      -7.24416000      -0.47636419       0.11548374      -0.97181218
O        2.98589000       9.34445000      -7.06294000      -0.34290779       1.65068163      -0.73534641
O        1.40460000      10.66296000      -4.68200000      -0.41515654      -1.46699692       0.71310384
O        4.46958000      10.19660000      -4.60718000       1.04641465      -0.44650527       1.17993705
O        1.44725000      10.62999000      -9.88569000       1.14069582      -0.19450535       0.86925535
O        4.63209000      10.44738000      -9.86163000       0.59241205       0.41858673      -1.04419874
Zn       1.56967000       0.37493000      -0.00603000       0.00429907       0.99175324      -1.40815037
Zn       4.70901000       0.37493000      -0.00622000      -0.00739981       0.99501404      -1.40980034
Zn       1.56967000       0.37493000      -5.24059000       0.01029968       0.99793854      -1.39229950
Zn       4.70901000       0.37493000      -5.24077000      -0.01136093       0.99666795      -1.38608183
Zn       3.13933000       1.37281000      -2.62340000      -0.00412088      -0.17712412       0.67806317
Zn       6.27867000       1.37281000      -2.62359000      -0.00299095      -0.14576160       0.69920113
Zn       3.13933000       1.37281000      -7.85796000      -0.01659396      -0.14634309       0.69149269
Zn       6.27867000       1.37281000      -7.85814000       0.00320836      -0.25755218       0.65458106
Zn       0.00000000       3.36856000      -0.00594000      -0.00493457      -0.33848304      -0.31353434
Zn       3.13934000       3.36856000      -0.00613000       0.02736917      -0.41378471      -0.25377181
Zn       0.00000000       3.36856000      -5.24050000       0.01529205      -0.28776691      -0.17109257
Zn       3.13934000       3.36856000      -5.24068000      -0.01169771      -0.32697451      -0.29750998
Zn       1.56967000       4.36645000      -2.62331000      -0.19839408      -0.39474754       0.01134753
Zn       4.70900000       4.36645000      -2.62350000       0.16974813      -0.27072881       0.06129048
Zn       1.56967000       4.36645000      -7.85787000       0.01657262       0.46887816       0.21753391
Zn       4.70900000       4.36645000      -7.85805000      -0.32191541       0.44691177       0.20512250
Zn       1.87707000       6.42547000     -10.24429000      -3.30150993      -2.26466873      -1.14017646
Zn       4.83066000       6.33460000      -0.02722000      -1.15800453      -0.91817237       0.99269541
Zn       1.48637000       6.45974000      -5.15781000      -0.72362324      -1.28182905      -0.53973585
Zn       4.54419000       6.39681000      -4.92631000       0.09056567      -1.38230902      -1.32569209
Zn       2.78822000       7.08435000      -2.68729000       1.43407842       0.82037063       0.82028998
Zn       6.17264000       7.51079000      -2.09444000      -0.12847431      -0.64972308      -0.89341992
Zn       2.73618000       7.57571000      -7.55419000       0.61505707      -1.46524814      -1.15522435
Zn       5.81830000       7.35889000      -7.68325000      -0.38716068      -0.60913839      -0.41922461
Zn       0.01567000       9.45759000     -10.20617000      -0.58066796      -0.64800129      -1.22108675
Zn       3.06837000       9.42591000     -10.24882000      -0.96345322      -0.24568261      -1.48727947
Zn       6.08333000       9.25089000      -5.32239000      -0.16093510       1.15254772       1.71122449
Zn       2.81927000       9.33323000      -5.06875000       0.03455850       1.91240606       0.06455675
Zn       1.61000000      10.32181000      -2.74602000      -0.43298611      -0.06271437      -1.32263397
Zn       4.60388000       9.92510000      -2.59526000       0.44569786       0.54502561      -2.01206364
Zn       1.43383000      10.36040000      -8.00752000      -0.00630782      -0.68655817       0.48293584
Zn       4.42959000       9.99810000      -8.15852000       0.55160840      -0.23435485       2.54495936
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.89754337 magmom=-0.0006108 free_energy=-276.89980174 stress="-0.0066079422658867955 0.0002065566091176357 0.0017361032135215638 0.0002065566091176357 0.02539738781089072 0.001950073293692141 0.0017361032135215638 0.001950073293692141 0.006940321388816511" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00145817       0.05017614       0.71435321
O        4.70901000       0.37493000      -1.99708000       0.00269426       0.03413124       0.71665240
O        1.56967000       0.37493000      -7.23145000      -0.01724777       0.03591085       0.73040367
O        4.70901000       0.37493000      -7.23163000       0.00889475       0.04352236       0.72727010
O        3.13933000       1.37281000      -4.61426000      -0.00658919      -0.09935549       0.11168395
O        6.27867000       1.37281000      -4.61445000       0.00533774      -0.07473612       0.09931481
O        3.13933000       1.37281000      -9.84882000       0.01222315      -0.13158623       0.10002393
O        6.27867000       1.37281000      -9.84900000       0.00154067      -0.10931936       0.11185592
O        0.00000000       3.36856000      -1.99680000      -0.11101542      -0.36824425      -0.02426788
O        3.13934000       3.36856000      -1.99698000       0.05900122      -0.37966627      -0.01259345
O        0.00000000       3.36856000      -7.23136000      -0.08123537      -0.21834508       0.05464460
O        3.13934000       3.36856000      -7.23154000      -0.24846684      -0.49539198       0.09705933
O        1.56967000       4.36645000      -4.61417000       0.05810633       0.51251634       0.12729005
O        4.70900000       4.36645000      -4.61435000      -0.10650631       0.70964123       0.15787932
O        1.56967000       4.36645000      -9.84873000       0.17109764       0.75528137       0.26708328
O        4.70900000       4.36645000      -9.84891000       0.13991653       0.70221746      -0.23047268
O        1.52999000       6.16728000      -1.84571000      -0.97740646       0.76193600       0.21495512
O        4.58696000       6.38015000      -2.04754000       0.06481339      -0.25673002       0.37408819
O        1.14584000       6.51062000      -7.08991000       0.44634487      -1.15527572      -0.77171871
O        4.10267000       6.30576000      -7.31729000       2.17414520      -0.07935165       1.26991098
O        3.06036000       7.49281000      -4.55699000      -1.15490620      -0.16480999       0.51913665
O        6.20791000       7.42361000      -4.76056000      -0.03101332      -0.51571150       1.20686496
O        3.28520000       7.52252000      -9.53904000      -0.43140306      -0.14578146      -1.20010435
O        0.10255000       7.52630000      -9.75323000      -0.46073899      -0.98212974      -0.36742242
O        0.11890000       9.35889000      -1.91910000      -1.10481934      -0.28166904       0.78476156
O        3.06274000       9.32168000      -1.61267000      -0.74060340      -0.75203667      -3.18163346
O        6.07741000       9.34357000      -7.20314000       0.40667015       0.44426006       0.19119767
O        2.93182000       9.67805000      -7.08756000      -0.52268454      -1.29364217       0.86798491
O        1.24158000      10.49900000      -4.51724000       0.96232372      -0.70636879       0.03729758
O        4.60529000      10.33561000      -4.37078000      -0.76257414      -0.63729784      -1.56271275
O        1.56874000      10.48800000      -9.81152000      -0.33096511       0.23950002      -0.28162527
O        4.72232000      10.53556000      -9.85019000      -0.52594149      -0.22461878       0.85000534
Zn       1.56967000       0.37493000      -0.00603000       0.00545502       0.98818257      -1.39260939
Zn       4.70901000       0.37493000      -0.00622000      -0.00521153       0.98386466      -1.39800306
Zn       1.56967000       0.37493000      -5.24059000       0.00966846       0.97281617      -1.40914520
Zn       4.70901000       0.37493000      -5.24077000      -0.00728397       0.97837222      -1.40375147
Zn       3.13933000       1.37281000      -2.62340000       0.00982913      -0.21968747       0.68299887
Zn       6.27867000       1.37281000      -2.62359000      -0.00991059      -0.22104617       0.68967145
Zn       3.13933000       1.37281000      -7.85796000      -0.01452003      -0.17934159       0.68106215
Zn       6.27867000       1.37281000      -7.85814000       0.00533344      -0.25208617       0.65705697
Zn       0.00000000       3.36856000      -0.00594000       0.07814778      -0.31944752      -0.20686809
Zn       3.13934000       3.36856000      -0.00613000      -0.07146809      -0.37072318      -0.18376185
Zn       0.00000000       3.36856000      -5.24050000      -0.09887956      -0.39316041      -0.25575796
Zn       3.13934000       3.36856000      -5.24068000       0.10170556      -0.41782305      -0.33055299
Zn       1.56967000       4.36645000      -2.62331000      -0.06592453      -0.33378377       0.08943156
Zn       4.70900000       4.36645000      -2.62350000       0.02003294       0.17132582       0.12201876
Zn       1.56967000       4.36645000      -7.85787000      -0.04688737       0.62825527       0.05836100
Zn       4.70900000       4.36645000      -7.85805000      -0.35259831       0.92537882       0.26013854
Zn       1.80683000       6.45955000     -10.35123000      -0.60506532      -0.14830078       0.72565303
Zn       4.78572000       6.35364000      -0.02354000      -0.12640051       0.29493933       1.13791968
Zn       1.50347000       6.30426000      -5.19539000      -0.34158869       0.02857935       0.30552827
Zn       4.56821000       6.43252000      -4.96711000       0.77512108      -1.01182159      -1.18759333
Zn       2.83756000       7.29734000      -2.58268000       1.10949609       0.92583117      -0.08364009
Zn       6.17991000       7.47855000      -2.18740000       0.53720322      -0.31933846      -0.83884576
Zn       2.65974000       7.58187000      -7.58388000       0.75177153      -0.09632301      -0.64283280
Zn       5.85521000       7.49028000      -7.67696000      -0.75403742      -1.85131553      -0.67741124
Zn       6.22559000       9.46897000     -10.23111000       0.50457860      -0.07989342      -1.28478338
Zn       3.11196000       9.46359000     -10.28614000       0.33704194       0.04307998       1.87085412
Zn       6.07750000       9.28890000      -5.27254000      -0.11932972       1.28774500       1.68470877
Zn       2.82320000       9.40269000      -5.06526000       0.61854117       1.55996932       0.03358209
Zn       1.63644000      10.28824000      -2.67082000      -0.23824633      -0.49260345      -0.39568739
Zn       4.53164000       9.87550000      -2.63462000       1.25079450       0.10885593       0.46773376
Zn       1.34340000      10.14064000      -8.03842000      -0.02884165       0.42060347       0.52535315
Zn       4.50111000       9.98147000      -8.01876000      -0.12606133       1.17187161      -0.99999477
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.21860005 magmom=8.92e-05 free_energy=-277.21881722 stress="-0.009955319752472575 -0.00032396250404704446 0.00023559330169948764 -0.00032396250404704446 0.021077221207446047 0.0012601981228460577 0.00023559330169948764 0.0012601981228460577 0.005264019066629985" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00077797       0.03709224       0.71153522
O        4.70901000       0.37493000      -1.99708000      -0.00267301       0.04360776       0.71335534
O        1.56967000       0.37493000      -7.23145000       0.00374356       0.01414196       0.73049377
O        4.70901000       0.37493000      -7.23163000      -0.01025320       0.01183047       0.73245080
O        3.13933000       1.37281000      -4.61426000      -0.01618941      -0.10642437       0.11747390
O        6.27867000       1.37281000      -4.61445000       0.01010283      -0.10627029       0.12267084
O        3.13933000       1.37281000      -9.84882000       0.01609764      -0.14629426       0.09279033
O        6.27867000       1.37281000      -9.84900000      -0.00925764      -0.13026008       0.08628790
O        0.00000000       3.36856000      -1.99680000      -0.09833321      -0.27363453      -0.02799484
O        3.13934000       3.36856000      -1.99698000       0.02332966      -0.24906450      -0.02767831
O        0.00000000       3.36856000      -7.23136000      -0.14127701      -0.54287220       0.08669953
O        3.13934000       3.36856000      -7.23154000      -0.07065092      -0.36615304       0.07889535
O        1.56967000       4.36645000      -4.61417000       0.01574395      -0.53722835       0.52539681
O        4.70900000       4.36645000      -4.61435000      -0.07595789       0.52261291       0.13947553
O        1.56967000       4.36645000      -9.84873000       0.20903503       0.61754609       0.06109261
O        4.70900000       4.36645000      -9.84891000       0.02192321       0.86989209      -0.18937812
O        1.47046000       6.29754000      -1.80153000       0.26866938      -0.31872171      -1.16219822
O        4.60709000       6.48456000      -2.11097000      -0.57369117      -1.41225264       1.25294931
O        1.18067000       6.26416000      -7.15894000       1.18291042       0.52119117      -0.49027198
O        4.54193000       6.39983000      -7.21976000      -2.40201457      -1.35441892       1.19138541
O        2.89661000       7.42571000      -4.47867000       0.81784557      -0.20159304      -0.65008670
O        0.00540000       7.46320000      -4.68750000      -0.70325776      -0.81233716       0.89205555
O        3.33679000       7.62445000      -9.55255000      -0.73575274      -0.95987274      -0.61739952
O        0.12925000       7.49002000      -9.65498000      -0.59234887      -0.24320349      -0.62120845
O        6.24528000       9.24687000      -1.74779000      -0.32877558       1.10651946      -1.00391492
O        2.94998000       9.15509000      -1.84005000       0.69006944       2.83140646       2.15492316
O        6.07345000       9.40442000      -7.12564000      -0.03683813      -0.61757220       1.18594759
O        2.82711000       9.73309000      -6.98401000       1.00061210      -1.24503629      -0.66195309
O        1.27622000      10.23155000      -4.36306000       0.03125736       1.20098698      -0.62676619
O        4.57555000      10.33623000      -4.43389000      -0.91988666       0.08966941      -0.08419012
O        1.61447000      10.42027000      -9.78596000      -1.00565784       0.23596812      -0.42217461
O        4.71655000      10.57303000      -9.71263000      -0.13162315      -0.34526557      -0.21977151
Zn       1.56967000       0.37493000      -0.00603000       0.00017109       1.00214838      -1.38337183
Zn       4.70901000       0.37493000      -0.00622000      -0.00349982       0.99199139      -1.38526870
Zn       1.56967000       0.37493000      -5.24059000      -0.00289096       0.98090086      -1.41719515
Zn       4.70901000       0.37493000      -5.24077000       0.00082102       0.98854604      -1.41828875
Zn       3.13933000       1.37281000      -2.62340000       0.00680585      -0.23586415       0.66789025
Zn       6.27867000       1.37281000      -2.62359000      -0.01144867      -0.23536901       0.66659916
Zn       3.13933000       1.37281000      -7.85796000      -0.00638568      -0.19255259       0.67744407
Zn       6.27867000       1.37281000      -7.85814000      -0.00271453      -0.15327693       0.69491319
Zn       0.00000000       3.36856000      -0.00594000       0.15330592      -0.28892689      -0.16819722
Zn       3.13934000       3.36856000      -0.00613000      -0.15892630      -0.33863047      -0.15898756
Zn       0.00000000       3.36856000      -5.24050000      -0.18209216      -0.45330514      -0.35125578
Zn       3.13934000       3.36856000      -5.24068000       0.17317970      -0.45862290      -0.29931993
Zn       1.56967000       4.36645000      -2.62331000      -0.01822443       0.45284605       0.39280809
Zn       4.70900000       4.36645000      -2.62350000      -0.05782429       0.58187815       0.08019605
Zn       1.56967000       4.36645000      -7.85787000      -0.14327897       0.54417987      -0.04162954
Zn       4.70900000       4.36645000      -7.85805000      -0.03573139       0.89848910       0.35186665
Zn       1.69285000       6.46437000     -10.41076000      -0.04630024      -0.06872949       1.60597878
Zn       4.73766000       6.37999000     -10.43002000       0.19628726       0.25863307       0.34989666
Zn       1.49845000       6.17196000      -5.21653000      -0.33926577       1.64058269       0.17501786
Zn       4.61975000       6.41146000      -5.06495000      -0.07047164       0.32614376      -0.39144736
Zn       2.93780000       7.51424000      -2.49947000      -0.11485414      -3.53321945      -1.50513629
Zn       6.21765000       7.42796000      -2.31853000       0.73504782      -0.26244543      -1.37412859
Zn       2.63734000       7.57386000      -7.64433000       0.97709058      -1.05914394       0.01992840
Zn       5.86140000       7.51697000      -7.70571000       1.71594827      -0.28394739      -0.67360264
Zn       6.18627000       9.46890000     -10.31595000       0.51714910       0.06979569       0.29436673
Zn       3.16365000       9.49215000     -10.26414000       0.44202124      -0.10931266      -0.36250148
Zn       6.06344000       9.38053000      -5.14367000      -0.08357422      -0.49756646       0.20939165
Zn       2.86179000       9.54099000      -5.06142000       1.02518332      -0.49311023      -0.05619897
Zn       1.63976000      10.23293000      -2.62281000      -1.50740729      -0.35213306       1.06302173
Zn       4.54241000       9.83964000      -2.65833000       1.40669207       0.17565142       0.16335376
Zn       1.26771000       9.96799000      -8.04399000       0.82447727       1.05237941      -0.37629992
Zn       4.54247000      10.02446000      -7.93085000      -1.82541342       0.91800060      -0.12073568
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-278.06048659 magmom=0.0005451 free_energy=-278.06215003 stress="-0.013141823583399027 -0.001944039595612604 -0.002591740945468676 -0.001944039595612604 0.02414000128817758 0.00037922128067043135 -0.002591740945468676 0.00037922128067043135 0.0030432245713118825" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00521223       0.00875989       0.72019991
O        4.70901000       0.37493000      -1.99708000       0.00443379       0.01136077       0.71792636
O        1.56967000       0.37493000      -7.23145000      -0.00177542       0.00683353       0.72731586
O        4.70901000       0.37493000      -7.23163000       0.00024595      -0.00832702       0.72901194
O        3.13933000       1.37281000      -4.61426000      -0.02406737      -0.14749866       0.11040650
O        6.27867000       1.37281000      -4.61445000       0.02112042      -0.15398281       0.11452843
O        3.13933000       1.37281000      -9.84882000       0.01112619      -0.15670516       0.09868343
O        6.27867000       1.37281000      -9.84900000      -0.00739780      -0.15491458       0.09486764
O        0.00000000       3.36856000      -1.99680000       0.00818195      -0.32498739      -0.01307315
O        3.13934000       3.36856000      -1.99698000      -0.11935033      -0.41044277      -0.01617225
O        0.00000000       3.36856000      -7.23136000      -0.05998285      -0.51667791       0.07720771
O        3.13934000       3.36856000      -7.23154000      -0.03972019      -0.49732374       0.06616590
O        1.56967000       4.36645000      -4.61417000      -0.07043924      -0.81787326       0.44738336
O        4.70900000       4.36645000      -4.61435000      -0.01065547       0.21504114       0.26289355
O        1.56967000       4.36645000      -9.84873000       0.08002345       0.71338667      -0.15582936
O        4.70900000       4.36645000      -9.84891000       0.00895294       0.77548517       0.21035521
O        1.48083000       6.36290000      -1.93668000       0.82046324      -0.43016700       0.83838158
O        4.53848000       6.32606000      -1.91020000       0.50361658       0.47896241       0.21674862
O        1.43482000       6.17527000      -7.30652000      -0.92252276       1.35685449       1.08821517
O        4.58166000       6.29141000      -6.96145000      -0.29294131       0.35814314      -3.28074555
O        2.90067000       7.33916000      -4.51107000       0.78722328       0.47985422       0.04644903
O        6.21472000       7.34129000      -4.42277000      -0.06667842       0.38253383      -0.91348434
O        3.20615000       7.53360000      -9.70535000      -0.64790613      -0.04419355       0.42614510
O        0.01497000       7.40499000      -9.69055000      -0.32934770       0.73819934      -0.06200917
O        6.06802000       9.33797000      -1.78937000       2.32937334      -0.70433719       0.05239341
O        3.00123000       9.42078000      -1.72039000       0.69703629      -0.55607913       0.25701491
O        6.08386000       9.35349000      -6.88922000      -0.23372445      -0.26087021      -1.79252199
O        2.90714000       9.49443000      -7.02118000      -0.58504240      -0.78036615      -0.66236285
O        1.32616000      10.22610000      -4.33348000      -0.21416466       0.96104817      -0.04765637
O        4.44451000      10.38015000      -4.52871000       1.94317876       0.82983899       1.73868101
O        1.47220000      10.40240000      -9.84082000       0.65700113      -0.21506982       0.55985442
O        4.68541000      10.54477000      -9.62413000       0.56477566       0.01418007      -0.32549258
Zn       1.56967000       0.37493000      -0.00603000       0.00300662       1.01552499      -1.38643867
Zn       4.70901000       0.37493000      -0.00622000      -0.00352394       1.00928328      -1.38387626
Zn       1.56967000       0.37493000      -5.24059000      -0.00017827       0.99665462      -1.40098536
Zn       4.70901000       0.37493000      -5.24077000       0.00050640       1.01234172      -1.40413712
Zn       3.13933000       1.37281000      -2.62340000       0.00185469      -0.17091127       0.67750089
Zn       6.27867000       1.37281000      -2.62359000      -0.00523793      -0.19752152       0.66644291
Zn       3.13933000       1.37281000      -7.85796000      -0.00174207      -0.14593657       0.68160581
Zn       6.27867000       1.37281000      -7.85814000      -0.00133714      -0.14764426       0.68478571
Zn       0.00000000       3.36856000      -0.00594000       0.09283408      -0.27338493      -0.19099323
Zn       3.13934000       3.36856000      -0.00613000      -0.09427626      -0.28046515      -0.21758530
Zn       0.00000000       3.36856000      -5.24050000      -0.30251195      -0.49208828      -0.28583660
Zn       3.13934000       3.36856000      -5.24068000       0.29090618      -0.42428342      -0.28897752
Zn       1.56967000       4.36645000      -2.62331000       0.05670825       0.46687517       0.40316677
Zn       4.70900000       4.36645000      -2.62350000      -0.13275898       0.59301752       0.09653750
Zn       1.56967000       4.36645000      -7.85787000       0.06771967      -0.69261733      -0.37431140
Zn       4.70900000       4.36645000      -7.85805000      -0.06542202       0.52918331       0.34890401
Zn       1.58614000       6.46011000     -10.38982000       0.30821112      -0.77287784      -0.08842073
Zn       4.70245000       6.41272000     -10.35494000      -0.10139120      -0.73858098      -0.49952182
Zn       1.47543000       6.13737000      -5.22642000      -0.05862784       1.85540295      -0.05141113
Zn       4.66384000       6.40192000      -5.16590000      -0.64929845       0.05891052       2.38778197
Zn       3.03089000       7.55880000      -2.49210000      -0.02150309      -1.70852459      -0.75336476
Zn       6.27659000       7.36661000      -2.51161000      -1.15051629      -0.30033341       0.10691854
Zn       2.67569000       7.51195000      -7.70118000       1.77575779      -0.15747870      -0.06511742
Zn       5.93152000       7.49871000      -7.76148000       0.18766698      -1.28047455       0.49657317
Zn       6.17768000       9.47055000     -10.37940000      -0.30523604      -0.20036463       0.66912265
Zn       3.22669000       9.51310000     -10.24999000      -0.98762789      -0.13683814       0.12794138
Zn       6.04555000       9.44514000      -5.00046000       0.05185493      -0.93886333       0.48287006
Zn       2.93253000       9.63868000      -5.06567000      -1.59679910      -1.80248250      -0.86627628
Zn       1.55431000      10.16533000      -2.53578000      -1.53724439       0.07626707       0.17363904
Zn       4.61744000       9.81930000      -2.67233000      -1.34062049       1.35774320      -1.90352522
Zn       1.23472000       9.86430000      -8.06063000       0.47935361       0.77453623       0.19667455
Zn       4.49369000      10.11128000      -7.85518000       0.23364878      -0.03473464       0.62883242
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.81103258 magmom=0.0001084 free_energy=-277.81292541 stress="-0.009984740915775071 -0.005063698754978113 0.0006909886810401771 -0.005063698754978113 0.02336248773328749 0.000997383302973235 0.0006909886810401771 0.000997383302973235 0.003731151155491883" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.01014285       0.00884490       0.70943461
O        4.70901000       0.37493000      -1.99708000       0.00830774       0.01888886       0.70731395
O        1.56967000       0.37493000      -7.23145000      -0.00630106      -0.00581825       0.73949314
O        4.70901000       0.37493000      -7.23163000       0.00324671       0.00695694       0.73816618
O        3.13933000       1.37281000      -4.61426000      -0.01575707      -0.12083645       0.10334732
O        6.27867000       1.37281000      -4.61445000       0.01213589      -0.11333991       0.10753049
O        3.13933000       1.37281000      -9.84882000      -0.00581944      -0.17208321       0.10181559
O        6.27867000       1.37281000      -9.84900000       0.00046555      -0.16209380       0.10029052
O        0.00000000       3.36856000      -1.99680000       0.07127141      -0.33272596      -0.07269596
O        3.13934000       3.36856000      -1.99698000      -0.11262409      -0.51181663      -0.07144962
O        0.00000000       3.36856000      -7.23136000       0.01413087      -0.44255446       0.12548960
O        3.13934000       3.36856000      -7.23154000      -0.17731023      -0.54649050       0.12975706
O        1.56967000       4.36645000      -4.61417000      -0.09820063       0.05122571       0.22056072
O        4.70900000       4.36645000      -4.61435000       0.00726008       0.50341009       0.19010142
O        1.56967000       4.36645000      -9.84873000      -0.13549559       0.67100422       0.02653809
O        4.70900000       4.36645000      -9.84891000       0.01163568       0.34624051       0.22632202
O        1.62643000       6.34154000      -1.94158000      -0.85767243       0.13927161       0.07310341
O        4.56654000       6.23790000      -1.70539000       0.62604849       0.82298170      -2.30179361
O        1.45992000       6.29539000      -7.22425000      -1.61419759      -0.47796541       0.48395892
O        4.48637000       6.22221000      -7.20714000       0.41442261       0.99810089       0.19439112
O        3.07000000       7.35778000      -4.54641000      -0.52819316       0.73545448       0.32617177
O        6.12439000       7.29349000      -4.47071000       1.26983066       1.14674649      -1.43654209
O        2.96286000       7.42655000      -9.77808000       1.12005546       0.83680088       0.40735898
O        6.13162000       7.47307000      -9.74938000       0.82612553       0.37995694       0.06236639
O        6.25382000       9.29239000      -1.87349000      -2.61656476      -1.96374760       0.92007255
O        3.17621000       9.70409000      -1.59679000      -0.91107185      -0.85641624      -1.94312394
O        6.03218000       9.24427000      -6.93945000      -0.02217978       0.31690476       0.11758745
O        2.91265000       9.14834000      -7.17837000       0.02924777       2.79767819       1.63813136
O        1.35119000      10.43365000      -4.33295000       0.48927749      -0.46137357       0.04705772
O        4.56351000      10.57514000      -4.36587000      -0.83263616       0.23198550      -2.38291997
O        1.45741000      10.35391000      -9.79412000       0.78569404       0.09091856      -0.04443931
O        4.75507000      10.51504000      -9.58536000      -0.22998792       0.06770350       0.50926085
Zn       1.56967000       0.37493000      -0.00603000       0.00230344       1.00957291      -1.38421329
Zn       4.70901000       0.37493000      -0.00622000      -0.00314725       1.01297858      -1.38309238
Zn       1.56967000       0.37493000      -5.24059000       0.00213456       0.98774555      -1.41310246
Zn       4.70901000       0.37493000      -5.24077000      -0.00302769       0.99794381      -1.41160137
Zn       3.13933000       1.37281000      -2.62340000      -0.00199571      -0.15440960       0.70207494
Zn       6.27867000       1.37281000      -2.62359000       0.00034880      -0.20694652       0.68454422
Zn       3.13933000       1.37281000      -7.85796000      -0.00640983      -0.13719091       0.67340207
Zn       6.27867000       1.37281000      -7.85814000       0.00106082      -0.16620389       0.66403742
Zn       0.00000000       3.36856000      -0.00594000      -0.06520825      -0.26601878      -0.16303573
Zn       3.13934000       3.36856000      -0.00613000       0.06449030      -0.22207096      -0.22740422
Zn       0.00000000       3.36856000      -5.24050000      -0.19696338      -0.55068215      -0.31895409
Zn       3.13934000       3.36856000      -5.24068000       0.18700742      -0.46507162      -0.35116986
Zn       1.56967000       4.36645000      -2.62331000       0.14650240       0.36766650       0.41487148
Zn       4.70900000       4.36645000      -2.62350000      -0.15166243       0.49195037       0.36585703
Zn       1.56967000       4.36645000      -7.85787000       0.02311720       0.11805703      -0.05042203
Zn       4.70900000       4.36645000      -7.85805000      -0.05680411       0.09487367       0.00616082
Zn       1.48811000       6.41379000     -10.36685000      -0.55557412      -0.81252886      -0.55756502
Zn       4.65611000       6.40827000     -10.29731000      -0.91771646      -0.74455930       0.40496798
Zn       1.45060000       6.20806000      -5.23875000       0.47501536       0.91482654       0.18354975
Zn       4.66986000       6.39123000      -5.17905000      -1.42167889      -1.14948680      -0.98021003
Zn       3.12613000       7.47847000      -2.53512000       0.28410197      -0.89805468       0.05622069
Zn       0.01117000       7.28410000      -2.66524000      -0.15592082      -0.81045430       2.68821859
Zn       2.82198000       7.43159000      -7.76990000       1.57177656      -1.96912745      -0.84457431
Zn       6.02639000       7.41680000      -7.79865000      -0.15012245      -0.97292738       0.62096156
Zn       6.15519000       9.46038000     -10.40350000      -0.17732751      -0.33550604       0.30263149
Zn       3.24026000       9.52412000     -10.21286000      -0.90215577      -0.31464028       0.79006603
Zn       6.03814000       9.45572000      -4.84753000       0.99626449      -0.50492292      -1.57249899
Zn       2.94801000       9.64910000      -5.10618000      -0.23631146      -0.50897378      -0.10294111
Zn       1.40623000      10.10562000      -2.43366000       3.61916191       1.44578203      -1.21508834
Zn       4.64165000       9.86234000      -2.75492000      -0.38736812       0.10388680       2.12328157
Zn       1.23108000       9.80497000      -8.06846000      -0.09930486       0.28048224       0.82725090
Zn       4.44844000      10.19817000      -7.75100000       0.60041250      -0.63980253      -0.28488002
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.24751876 magmom=-0.0018897 free_energy=-277.25006641 stress="-0.008811989294257963 0.0025499626114629174 0.00047397874250643915 0.0025499626114629174 0.02539359254267805 0.0018996150364997265 0.00047397874250643915 0.0018996150364997265 0.010812550217684465" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00412174       0.03826028       0.71795551
O        4.70901000       0.37493000      -1.99708000       0.00399550       0.03797062       0.71798632
O        1.56967000       0.37493000      -7.23145000       0.00186325       0.04343213       0.72443834
O        4.70901000       0.37493000      -7.23163000      -0.00769613       0.04363251       0.72555315
O        3.13933000       1.37281000      -4.61426000       0.00544972      -0.06336006       0.09773597
O        6.27867000       1.37281000      -4.61445000      -0.00863765      -0.06653357       0.10553958
O        3.13933000       1.37281000      -9.84882000      -0.00989670      -0.07487612       0.10965727
O        6.27867000       1.37281000      -9.84900000      -0.00021130      -0.08063286       0.09931862
O        0.00000000       3.36856000      -1.99680000       0.01157583      -0.36447699      -0.00933977
O        3.13934000       3.36856000      -1.99698000       0.01739156      -0.44574577      -0.00087205
O        0.00000000       3.36856000      -7.23136000      -0.15954952      -0.44222329       0.04773669
O        3.13934000       3.36856000      -7.23154000      -0.12963776      -0.34027747       0.06739155
O        1.56967000       4.36645000      -4.61417000       0.00233069       0.54708000       0.12609402
O        4.70900000       4.36645000      -4.61435000      -0.04807170       0.75390977      -0.14510628
O        1.56967000       4.36645000      -9.84873000      -0.14957559       0.52219387       0.18001285
O        4.70900000       4.36645000      -9.84891000      -0.04844884       0.39319051      -0.05705667
O        1.62524000       6.32664000      -1.91288000      -0.01903326      -0.34251193      -0.36589210
O        4.73592000       6.31571000      -1.90737000      -0.39797914      -0.75008476       0.26596829
O        1.19619000       6.29973000      -7.08033000       2.44286396      -1.37737944      -1.42309267
O        4.48863000       6.30180000      -7.50665000       1.25479111      -1.76839522       1.91121434
O        3.15435000       7.52135000      -4.52476000      -0.38105736      -0.51490815      -0.33052969
O        6.23543000       7.46039000      -4.84439000      -0.84942429      -0.39660930       1.94145821
O        2.91393000       7.46441000      -9.78405000       0.48913022      -0.28754421      -0.61022343
O        6.11791000       7.57924000      -9.78831000       0.17664348      -1.80110612       0.25753299
O        6.15289000       8.91058000      -1.81835000      -0.13183121       1.81135091      -0.89949823
O        3.12273000       9.77183000      -1.80115000      -0.06591166      -1.43071175       1.61676003
O        5.98029000       9.19525000      -7.01560000       0.33126310       0.24584632       0.35217107
O        2.88747000       9.23775000      -7.04971000      -0.10619795      -0.17255545      -0.48709334
O        1.44971000      10.55164000      -4.30349000      -0.72199130      -1.14606687       0.46357738
O        4.58225000      10.76745000      -4.54979000       0.05725263      -1.75953667       0.30202302
O        1.58500000      10.32529000      -9.75099000      -1.39467769       0.18213270      -0.23728671
O        4.78958000      10.49710000      -9.47343000      -0.46209858      -0.17374992      -0.70604818
Zn       1.56967000       0.37493000      -0.00603000      -0.00162309       0.96590894      -1.40666087
Zn       4.70901000       0.37493000      -0.00622000       0.00164406       0.96909554      -1.40684454
Zn       1.56967000       0.37493000      -5.24059000       0.00076144       0.96542802      -1.41054373
Zn       4.70901000       0.37493000      -5.24077000      -0.00030775       0.96105225      -1.41024152
Zn       3.13933000       1.37281000      -2.62340000      -0.00206892      -0.20899924       0.69577392
Zn       6.27867000       1.37281000      -2.62359000       0.00334308      -0.23714095       0.68702542
Zn       3.13933000       1.37281000      -7.85796000      -0.00150817      -0.24189421       0.67813037
Zn       6.27867000       1.37281000      -7.85814000      -0.00700894      -0.20991630       0.68641114
Zn       0.00000000       3.36856000      -0.00594000      -0.08081664      -0.44922176      -0.26541207
Zn       3.13934000       3.36856000      -0.00613000       0.05772860      -0.40062780      -0.30901819
Zn       0.00000000       3.36856000      -5.24050000       0.07757576      -0.49306910      -0.31772529
Zn       3.13934000       3.36856000      -5.24068000      -0.08889633      -0.50754157      -0.26629963
Zn       1.56967000       4.36645000      -2.62331000       0.12507678       0.44981846       0.26563920
Zn       4.70900000       4.36645000      -2.62350000      -0.08205221       0.42305418       0.42148276
Zn       1.56967000       4.36645000      -7.85787000      -0.15229140       0.47708683       0.31469876
Zn       4.70900000       4.36645000      -7.85805000       0.04591956      -0.14830130       0.10114981
Zn       1.36643000       6.32891000     -10.37229000       0.02819702       0.54695249      -0.29722440
Zn       4.56586000       6.36587000     -10.23299000       0.07189359       0.24569080      -0.75307088
Zn       1.45543000       6.33606000      -5.23214000       1.15996010       0.03271461       1.08769769
Zn       4.60836000       6.33160000      -5.21358000      -0.03615372       0.29061082      -0.29714159
Zn       3.23356000       7.34582000      -2.57949000      -0.63101106       0.03526938       0.22805971
Zn       0.00917000       7.16008000      -2.68185000       0.40362373      -0.01643478      -0.38127953
Zn       3.04875000       7.28717000      -7.87083000      -2.53999051       1.59516099       0.55208551
Zn       6.11317000       7.28925000      -7.80481000      -0.58079888       1.75457310      -0.33509948
Zn       6.12227000       9.43783000     -10.40649000       0.44204545       0.68335853       0.58365367
Zn       3.21019000       9.52066000     -10.13982000       0.64968912       0.03135857      -1.08084366
Zn       6.08053000       9.44283000      -4.77274000       0.72527235       0.95243334      -1.82154337
Zn       2.94305000       9.62584000      -5.15691000       0.05530583       0.37858167       0.87828173
Zn       1.39772000      10.09995000      -2.38179000      -0.19629345       0.00969831      -1.18136463
Zn       4.63858000       9.93545000      -2.78297000       0.54767610       0.80685665      -0.57454095
Zn       1.22216000       9.76289000      -8.03021000      -0.21976550       0.25600359       0.71948125
Zn       4.43843000      10.25244000      -7.65491000       0.52637232      -0.73727378       0.05719734
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.32090266 magmom=0.0002417 free_energy=-277.32142944 stress="-0.00975406905650436 0.0012839977273996184 -0.00026108291343755454 0.0012839977273996184 0.019473505258378567 -0.00022176028247284735 -0.00026108291343755454 -0.00022176028247284735 0.012676343816488175" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00217275       0.01636952       0.73426776
O        4.70901000       0.37493000      -1.99708000       0.00263679       0.02238229       0.73411236
O        1.56967000       0.37493000      -7.23145000       0.00210689       0.01368626       0.72549055
O        4.70901000       0.37493000      -7.23163000      -0.00785072       0.00777624       0.72620799
O        3.13933000       1.37281000      -4.61426000       0.01005275      -0.09887214       0.10956690
O        6.27867000       1.37281000      -4.61445000      -0.01541079      -0.09076897       0.11877983
O        3.13933000       1.37281000      -9.84882000      -0.00525166      -0.06745799       0.09615049
O        6.27867000       1.37281000      -9.84900000      -0.00882344      -0.08022007       0.08490663
O        0.00000000       3.36856000      -1.99680000       0.00718887      -0.49948256       0.05932873
O        3.13934000       3.36856000      -1.99698000       0.03848433      -0.51921962       0.05376952
O        0.00000000       3.36856000      -7.23136000      -0.16688491      -0.73036411       0.00101622
O        3.13934000       3.36856000      -7.23154000       0.01351755      -0.60107767      -0.00725461
O        1.56967000       4.36645000      -4.61417000       0.01161722       0.80408827       0.08305585
O        4.70900000       4.36645000      -4.61435000      -0.11094671       0.67886221      -0.24184802
O        1.56967000       4.36645000      -9.84873000      -0.07007136       0.28572592      -0.04485965
O        4.70900000       4.36645000      -9.84891000      -0.14094820       0.40894418      -0.14812496
O        1.61247000       6.25147000      -1.95463000       0.56052863       0.04858152       0.10053421
O        4.77947000       6.21728000      -2.08645000      -0.54519025      -0.73478520       1.39617571
O        1.40601000       6.09295000      -7.19789000       1.00264839       2.42222582       0.46190140
O        4.67918000       6.13443000      -7.38404000      -0.90582086       1.73210044       1.63612281
O        3.14050000       7.58629000      -4.55991000      -0.09198058      -0.99052519      -0.19840094
O        6.23797000       7.54530000      -4.81929000      -0.70371408      -1.72089923       1.21061265
O        2.99235000       7.46790000      -9.88133000      -0.51434240      -0.36937077       0.47146919
O        6.14820000       7.36633000      -9.78399000      -0.74163932       0.34153089       0.18241613
O        5.92172000       8.85589000      -1.89598000       0.95716956       1.68676045       0.04643610
O        3.07543000       9.51578000      -1.70732000       0.56878342      -0.37130928      -0.37321718
O        5.98908000       9.19676000      -7.00358000      -0.06803524      -0.51470790       0.42902023
O        2.84325000       9.37850000      -7.02002000       0.16798953      -0.83618252      -0.91974764
O        1.41936000      10.43065000      -4.19920000       0.18534408       0.15030966      -0.80123463
O        4.59040000      10.61490000      -4.72882000      -0.16495646      -0.49878104       1.13614068
O        1.45601000      10.32109000      -9.76003000      -0.08007595      -0.40699780       0.30709650
O        4.71682000      10.44660000      -9.47293000      -0.03578443      -0.03889906       0.26116203
Zn       1.56967000       0.37493000      -0.00603000      -0.00013286       0.97954108      -1.41364419
Zn       4.70901000       0.37493000      -0.00622000      -0.00020178       0.97782685      -1.41163427
Zn       1.56967000       0.37493000      -5.24059000       0.00098282       0.98983722      -1.41786262
Zn       4.70901000       0.37493000      -5.24077000      -0.00179462       0.98096143      -1.41970759
Zn       3.13933000       1.37281000      -2.62340000      -0.00438766      -0.17880498       0.68794046
Zn       6.27867000       1.37281000      -2.62359000       0.00551442      -0.19764103       0.68390209
Zn       3.13933000       1.37281000      -7.85796000       0.00293913      -0.17246061       0.72123308
Zn       6.27867000       1.37281000      -7.85814000      -0.00728708      -0.13221591       0.73512357
Zn       0.00000000       3.36856000      -0.00594000      -0.02251317      -0.58010661      -0.33629132
Zn       3.13934000       3.36856000      -0.00613000      -0.02805415      -0.51776699      -0.37007381
Zn       0.00000000       3.36856000      -5.24050000       0.17177814      -0.40240253      -0.37079960
Zn       3.13934000       3.36856000      -5.24068000      -0.18833476      -0.50201365      -0.30287563
Zn       1.56967000       4.36645000      -2.62331000       0.10906908      -0.07742871       0.02158480
Zn       4.70900000       4.36645000      -2.62350000      -0.08613356      -0.50951202       0.15752790
Zn       1.56967000       4.36645000      -7.85787000       0.08297578      -1.17795192      -0.10598866
Zn       4.70900000       4.36645000      -7.85805000       0.12877680      -2.07417140      -0.17510709
Zn       1.24379000       6.26198000     -10.40093000       1.39263900       0.02059611      -0.70806656
Zn       4.47527000       6.32577000     -10.20590000       0.88000784      -0.34217070      -1.23577151
Zn       1.52110000       6.47317000      -5.17632000       0.41892457      -0.49925028      -0.41516502
Zn       4.53184000       6.27528000      -5.27491000       0.61267809       0.68791223       0.08219795
Zn       3.30669000       7.21024000      -2.61328000      -1.50284275       1.11346116       0.14855917
Zn       0.04155000       7.03788000      -2.71693000       0.55694685       1.39213516      -0.70415429
Zn       3.16635000       7.18984000      -7.94990000      -1.42352148       0.49753984       0.63494961
Zn       6.18222000       7.23975000      -7.81741000       0.66977246       0.94333375       0.47101155
Zn       6.11172000       9.43880000     -10.38085000       0.06453694      -0.30235038      -0.28499660
Zn       3.19939000       9.51851000     -10.12312000      -0.64209202       0.18112075      -1.02959197
Zn       6.16717000       9.47647000      -4.80451000      -0.04885556       0.08465170      -1.66170352
Zn       2.93892000       9.61757000      -5.15214000      -0.13458516       0.08418130       1.21454084
Zn       1.40820000      10.10755000      -2.39686000       0.05295045      -1.00135033       0.81042089
Zn       4.65298000      10.04628000      -2.82272000      -1.04024876      -0.15306967       0.07721844
Zn       1.20425000       9.73697000      -7.95311000       0.37343082       0.83273205      -0.77197859
Zn       4.46022000      10.26372000      -7.55949000       0.45889424      -0.39458542      -0.74185033
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-275.84941898 magmom=-0.0002562 free_energy=-275.8513148 stress="-0.015454070892406822 -0.003910755779766275 -0.00016501597050391813 -0.003910755779766275 0.017864306361996818 -0.00010585930277481678 -0.00016501597050391813 -0.00010585930277481678 0.0021039478396063737" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00813609      -0.03003909       0.75582275
O        4.70901000       0.37493000      -1.99708000       0.00973525      -0.01671972       0.75229675
O        1.56967000       0.37493000      -7.23145000      -0.00523502       0.00532401       0.70192148
O        4.70901000       0.37493000      -7.23163000       0.01069803       0.01294309       0.70132122
O        3.13933000       1.37281000      -4.61426000       0.00586988      -0.20397619       0.08913004
O        6.27867000       1.37281000      -4.61445000      -0.01195911      -0.18371746       0.09431617
O        3.13933000       1.37281000      -9.84882000      -0.00611458      -0.09703759       0.11692860
O        6.27867000       1.37281000      -9.84900000      -0.01224297      -0.06069622       0.11189358
O        0.00000000       3.36856000      -1.99680000       0.12194482      -0.64838291       0.16090577
O        3.13934000       3.36856000      -1.99698000      -0.09158636      -0.79918997       0.16496137
O        0.00000000       3.36856000      -7.23136000       0.12327674      -0.37916125      -0.12847866
O        3.13934000       3.36856000      -7.23154000       0.07678424      -0.55426461      -0.10373663
O        1.56967000       4.36645000      -4.61417000       0.00609908       0.75431961      -0.03695026
O        4.70900000       4.36645000      -4.61435000      -0.19556260       0.02353183       0.09897220
O        1.56967000       4.36645000      -9.84873000      -0.09460956       0.02929836       0.13650521
O        4.70900000       4.36645000      -9.84891000      -0.14270280      -0.14246529       0.41698604
O        1.69341000       6.18973000      -1.97674000      -0.80337665       0.65478297       0.48891872
O        4.69177000       6.04053000      -1.93186000       1.02330799       2.44005928       1.14579078
O        1.90825000       6.26028000      -7.24805000      -4.23906247      -1.19817754       2.08596386
O        4.80706000       6.17791000      -6.99023000       0.70159663       0.30136902      -5.40559503
O        3.11958000       7.47195000      -4.62247000       0.94729414       0.98298874       1.22505138
O        6.08029000       7.29945000      -4.51569000       0.55489728       0.64352340      -2.19317010
O        2.96450000       7.39671000      -9.90863000      -0.71301419       0.18299871       0.43487462
O        6.03399000       7.15986000      -9.71752000       0.40974831       1.22612241       0.05085525
O        5.92698000       9.21985000      -1.95461000       1.71240816       0.02460644       1.09578714
O        3.16090000       9.12342000      -1.66851000      -0.76752571       1.26732300      -1.52269512
O        6.00356000       9.10420000      -6.88977000       0.27871919      -0.01930553      -0.14066537
O        2.85977000       9.34665000      -7.16928000       0.52248178      -0.39713796       1.34723999
O        1.43843000      10.31868000      -4.21874000       0.50307135       1.04413587       0.16852090
O        4.57170000      10.32249000      -4.69143000       0.38534376       1.33156760      -0.14228684
O        1.29043000      10.26734000      -9.69990000       1.80162703       0.20754846      -0.00645596
O        4.63016000      10.38622000      -9.42791000       0.50066146       0.10060678       0.35213319
Zn       1.56967000       0.37493000      -0.00603000       0.00737038       0.99061200      -1.43259583
Zn       4.70901000       0.37493000      -0.00622000      -0.00582679       0.99133202      -1.42728253
Zn       1.56967000       0.37493000      -5.24059000       0.00906682       1.02526412      -1.37325895
Zn       4.70901000       0.37493000      -5.24077000      -0.00883132       1.02074650      -1.37313533
Zn       3.13933000       1.37281000      -2.62340000      -0.01009303      -0.07669425       0.68570369
Zn       6.27867000       1.37281000      -2.62359000       0.01272038      -0.13131964       0.67549776
Zn       3.13933000       1.37281000      -7.85796000       0.00237502      -0.16879570       0.70978560
Zn       6.27867000       1.37281000      -7.85814000       0.00567381      -0.19872223       0.70082837
Zn       0.00000000       3.36856000      -0.00594000      -0.06047875      -0.67744457      -0.41632808
Zn       3.13934000       3.36856000      -0.00613000      -0.00960809      -0.59034740      -0.48353283
Zn       0.00000000       3.36856000      -5.24050000       0.11476096      -0.19110208      -0.14436823
Zn       3.13934000       3.36856000      -5.24068000      -0.13779471      -0.35266139      -0.14212428
Zn       1.56967000       4.36645000      -2.62331000       0.11070827      -0.79062556      -0.31754575
Zn       4.70900000       4.36645000      -2.62350000      -0.03330744      -1.91549899      -0.65070161
Zn       1.56967000       4.36645000      -7.85787000       0.03600716       0.02060678       0.38723170
Zn       4.70900000       4.36645000      -7.85805000       0.03795782      -0.27622066       0.26318175
Zn       1.18401000       6.19083000      -0.00783000       1.48404339       0.46790450      -0.38978269
Zn       4.41834000       6.25951000     -10.25248000       0.27774890      -0.44399002      -1.55295070
Zn       1.61608000       6.59644000      -5.13057000      -2.00932798      -1.71027975      -1.20556536
Zn       4.47628000       6.24934000      -5.31710000       0.09351119       0.20319644       4.29655063
Zn       3.30994000       7.11450000      -2.64134000      -0.45833786       1.38172088       0.28022957
Zn       0.11233000       6.96368000      -2.79342000      -0.55592027      -0.03737088       2.51844473
Zn       3.20839000       7.12701000      -8.00654000       2.27823284       2.08766735      -0.77229372
Zn       0.00788000       7.24583000      -7.80889000       0.24741107      -0.36857246       0.86850103
Zn       6.09295000       9.42346000     -10.36993000      -1.40964756      -0.64691658      -0.76881149
Zn       3.15472000       9.51887000     -10.16632000      -1.14504026      -0.49291596      -0.51927650
Zn       6.26319000       9.51125000      -4.94760000      -0.74811610      -1.69061685      -0.97986250
Zn       2.92313000       9.60637000      -5.08336000      -0.35633612      -1.43783856      -1.25837477
Zn       1.41209000      10.05516000      -2.37682000       0.74058731      -1.50475521       1.04564650
Zn       4.60837000      10.17067000      -2.86438000      -1.23344668      -0.89615907       1.32284371
Zn       1.19642000       9.75437000      -7.90240000       0.01860963       0.54287301      -0.49213758
Zn       4.51274000      10.24574000      -7.49055000       0.10089095      -0.63585403      -1.07157935
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.01800438 magmom=0.0009445 free_energy=-276.0182277 stress="-0.01046495805289434 -0.0008058920990591452 0.001976110941139006 -0.0008058920990591452 0.020362505011282714 0.001960711546540625 0.001976110941139006 0.001960711546540625 -0.0008915111426896188" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00082586       0.04253639       0.73640609
O        4.70901000       0.37493000      -1.99708000       0.00198345       0.03930132       0.73632202
O        1.56967000       0.37493000      -7.23145000       0.00501588       0.03005822       0.70764898
O        4.70901000       0.37493000      -7.23163000      -0.00272426       0.03170895       0.70447946
O        3.13933000       1.37281000      -4.61426000       0.02523108      -0.18217093       0.11608337
O        6.27867000       1.37281000      -4.61445000      -0.03397430      -0.14685626       0.12216082
O        3.13933000       1.37281000      -9.84882000      -0.01599082      -0.09975938       0.09353225
O        6.27867000       1.37281000      -9.84900000      -0.00451282      -0.07966584       0.08524475
O        0.00000000       3.36856000      -1.99680000      -0.01006527      -0.36530950       0.11183284
O        3.13934000       3.36856000      -1.99698000       0.07270616      -0.36686294       0.11544960
O        0.00000000       3.36856000      -7.23136000       0.08494163      -0.41651751      -0.04790946
O        3.13934000       3.36856000      -7.23154000       0.04387842      -0.32696931      -0.06990218
O        1.56967000       4.36645000      -4.61417000       0.12460610       0.37775157       0.29861060
O        4.70900000       4.36645000      -4.61435000      -0.27511658      -0.01809996       0.30464031
O        1.56967000       4.36645000      -9.84873000      -0.08286396      -0.23671770       0.37284923
O        4.70900000       4.36645000      -9.84891000      -0.15246198      -0.98737360       0.41076579
O        1.65032000       6.24040000      -1.91946000       0.69840168      -0.47144162      -0.62104583
O        4.81513000       6.28734000      -1.64317000       0.42310743      -0.45201752      -3.88656020
O        1.73611000       6.40560000      -6.94961000       0.29571365      -1.00021844      -2.66716883
O        4.90858000       6.31773000      -7.28804000      -2.45041962      -1.68077340       1.40219617
O        3.22756000       7.49955000      -4.46953000      -0.83354975       0.00274976      -0.53549579
O        6.03723000       7.12617000      -4.57312000       1.47361494       0.87166001       0.37018443
O        2.78513000       7.33856000      -9.85835000       0.32218252      -0.21230043      -0.52226596
O        5.97596000       7.21555000      -9.65680000       0.88266802       0.45833309      -0.96507584
O        6.13489000       9.60753000      -1.79157000      -3.16875879      -0.32659438       0.07008262
O        3.11447000       9.00184000      -1.92493000       0.68730932       1.44475141       0.75818718
O        6.06668000       8.99391000      -6.85422000       0.10771077       0.50212392      -1.93001388
O        2.96350000       9.21438000      -7.06624000      -0.65545664       0.00679832       0.28257391
O        1.51068000      10.41981000      -4.22757000      -0.89267048      -0.25911295       0.23466385
O        4.62605000      10.28151000      -4.66772000       0.22760418       0.62360590      -0.30212813
O        1.43680000      10.23403000      -9.65766000      -0.92295065       0.11944774      -0.27214006
O        4.63436000      10.33509000      -9.33820000      -0.12155428      -0.34556505      -1.07353555
Zn       1.56967000       0.37493000      -0.00603000       0.00199857       0.97882692      -1.39834781
Zn       4.70901000       0.37493000      -0.00622000      -0.00135716       0.98415919      -1.39911438
Zn       1.56967000       0.37493000      -5.24059000       0.00635530       1.01158316      -1.39004295
Zn       4.70901000       0.37493000      -5.24077000      -0.00717631       0.99241678      -1.38637865
Zn       3.13933000       1.37281000      -2.62340000      -0.00728213      -0.22530736       0.62968040
Zn       6.27867000       1.37281000      -2.62359000       0.01034656      -0.23833090       0.63391374
Zn       3.13933000       1.37281000      -7.85796000       0.00308015      -0.21946086       0.69723830
Zn       6.27867000       1.37281000      -7.85814000       0.00192380      -0.18991981       0.70798494
Zn       0.00000000       3.36856000      -0.00594000      -0.15217979      -0.64353524      -0.23448970
Zn       3.13934000       3.36856000      -0.00613000       0.05952516      -0.63066770      -0.26385730
Zn       0.00000000       3.36856000      -5.24050000       0.33182464      -0.15968051      -0.21264087
Zn       3.13934000       3.36856000      -5.24068000      -0.36187851      -0.38084608      -0.14495912
Zn       1.56967000       4.36645000      -2.62331000       0.12355565      -0.51085240      -0.48439170
Zn       4.70900000       4.36645000      -2.62350000       0.02636535       0.22799690       0.33591740
Zn       1.56967000       4.36645000      -7.85787000       0.02795675       0.62455310       0.62733263
Zn       4.70900000       4.36645000      -7.85805000       0.16486044       0.33264931       0.25020298
Zn       1.20308000       6.14474000      -0.10153000      -0.14490970       1.61231947       1.91270620
Zn       4.37716000       6.17640000     -10.37026000      -0.27602837       1.39086979       1.89901392
Zn       1.62320000       6.64024000      -5.14326000      -0.95108060      -0.68472955       0.92370294
Zn       4.44474000       6.23124000      -5.21994000       0.95111927      -0.08781456      -1.29759548
Zn       3.28543000       7.09106000      -2.64852000       0.48967373       0.74387895       1.55420230
Zn       0.15096000       6.89932000      -2.75699000      -1.76904090       0.76670151       0.07764476
Zn       3.32939000       7.14545000      -8.07685000      -0.57623808       0.62477993       1.47164006
Zn       0.14825000       7.24286000      -7.75987000       1.02990860       0.20855439      -0.51197037
Zn       6.01040000       9.37596000     -10.38864000       0.07866972      -0.08768695       1.18412451
Zn       3.05097000       9.49281000     -10.24297000       0.83236510      -0.75957805      -0.16764818
Zn       0.05497000       9.46983000      -5.13495000       0.24316044       0.42761097       2.55617072
Zn       2.89813000       9.51951000      -5.07377000       0.63715022      -0.60810059      -0.84574585
Zn       1.48581000       9.92600000      -2.30771000       2.07905652       0.26472315      -1.51271029
Zn       4.50086000      10.24738000      -2.83391000       0.52805336      -1.37405121       1.08531894
Zn       1.19907000       9.80172000      -7.87707000       1.18020999      -0.15644696      -0.10920170
Zn       4.57484000      10.18804000      -7.47413000      -0.41276692      -0.81111468      -0.32837293
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-275.0578906 magmom=-0.0003931 free_energy=-275.06142079 stress="-0.0152249719371264 0.0021578799148084535 0.000622902548348058 0.0021578799148084535 0.014494312798300945 0.0035973292052671056 0.000622902548348058 0.0035973292052671056 0.006745217805390161" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00062667       0.09107585       0.72228527
O        4.70901000       0.37493000      -1.99708000       0.00387220       0.08114148       0.72586005
O        1.56967000       0.37493000      -7.23145000      -0.00112239       0.00325692       0.71692818
O        4.70901000       0.37493000      -7.23163000      -0.00187235       0.01364436       0.71433867
O        3.13933000       1.37281000      -4.61426000       0.03415828      -0.13474887       0.16121038
O        6.27867000       1.37281000      -4.61445000      -0.04108931      -0.09796985       0.16301545
O        3.13933000       1.37281000      -9.84882000      -0.00627603      -0.06080535       0.04722676
O        6.27867000       1.37281000      -9.84900000      -0.01484553      -0.06432816       0.04281764
O        0.00000000       3.36856000      -1.99680000      -0.08933692      -0.17921558       0.08104131
O        3.13934000       3.36856000      -1.99698000       0.23626527      -0.16924706       0.09382497
O        0.00000000       3.36856000      -7.23136000      -0.08001149      -0.67062309      -0.04399950
O        3.13934000       3.36856000      -7.23154000       0.00494739      -0.63595635      -0.03411989
O        1.56967000       4.36645000      -4.61417000       0.14604071       0.35689549       0.38076537
O        4.70900000       4.36645000      -4.61435000      -0.19709815       0.06387085       0.41213412
O        1.56967000       4.36645000      -9.84873000      -0.17241302      -0.09509593       0.02618961
O        4.70900000       4.36645000      -9.84891000      -0.13219925      -0.33562139      -0.26054119
O        1.72451000       6.21259000      -1.96891000      -0.14142391      -0.19612091      -0.05225532
O        4.92587000       6.42394000      -1.91193000      -2.94757038      -2.12527528       1.70624600
O        1.53521000       6.21804000      -7.02629000       2.39300988      -1.43243931      -0.04657166
O        4.69629000       6.17166000      -7.39172000       1.28733451       0.55230998       2.11324344
O        3.20844000       7.53630000      -4.42182000      -0.37011748      -1.09916017      -0.89417742
O        6.20464000       7.17510000      -4.65971000      -1.55134255       1.05772979       1.25903617
O        2.71126000       7.26007000      -9.89611000       1.66569767       0.35800881      -0.07637464
O        6.09829000       7.36561000      -9.77290000      -0.42090124      -0.74743293      -0.08880302
O        5.92435000       9.93083000      -1.67766000       2.15243742      -0.47283878      -0.58637955
O        3.21862000       9.12791000      -2.00447000      -0.23438166      -1.51682376       2.26163880
O        6.13421000       9.00496000      -7.10462000      -0.53300138       0.02825615       1.46943249
O        2.95110000       9.08594000      -6.94499000      -0.14535639      -0.00130627      -1.83547486
O        1.42266000      10.46284000      -4.18521000       0.77009645      -1.34704507      -0.38627263
O        4.71770000      10.38098000      -4.71344000      -0.80062663      -0.55456865       0.12512211
O        1.42771000      10.23738000      -9.66933000      -0.57103723      -0.05331750      -0.25450175
O        4.58774000      10.22764000      -9.41200000      -1.22243254       0.00989235       0.55620088
Zn       1.56967000       0.37493000      -0.00603000       0.00018560       0.96649034      -1.36906269
Zn       4.70901000       0.37493000      -0.00622000      -0.00064741       0.96250885      -1.37285195
Zn       1.56967000       0.37493000      -5.24059000       0.00695001       0.98635469      -1.43344647
Zn       4.70901000       0.37493000      -5.24077000      -0.00853522       0.96161444      -1.42898566
Zn       3.13933000       1.37281000      -2.62340000      -0.00016486      -0.32149804       0.59563701
Zn       6.27867000       1.37281000      -2.62359000       0.00483001      -0.33092892       0.60081188
Zn       3.13933000       1.37281000      -7.85796000      -0.00186970      -0.14412476       0.75816049
Zn       6.27867000       1.37281000      -7.85814000      -0.00038536      -0.13322701       0.76025384
Zn       0.00000000       3.36856000      -0.00594000      -0.00656279      -0.68309538      -0.14548535
Zn       3.13934000       3.36856000      -0.00613000      -0.09115906      -0.73094915      -0.16435682
Zn       0.00000000       3.36856000      -5.24050000       0.42853750      -0.24598833      -0.38085471
Zn       3.13934000       3.36856000      -5.24068000      -0.45525647      -0.45702081      -0.32871228
Zn       1.56967000       4.36645000      -2.62331000       0.11201850      -0.77961377      -0.62579149
Zn       4.70900000       4.36645000      -2.62350000       0.04134700      -0.11070084       0.14828076
Zn       1.56967000       4.36645000      -7.85787000       0.02220393       0.40010828       0.56748603
Zn       4.70900000       4.36645000      -7.85805000       0.11423104      -0.96029764       0.12180815
Zn       1.21890000       6.18276000      -0.09983000      -0.41169917       0.73052168       1.21752802
Zn       4.33543000       6.16681000     -10.42880000       0.91924974       1.41265722       0.13766093
Zn       1.58378000       6.62931000      -5.12770000       1.54271980      -1.45284305      -0.74788477
Zn       4.46623000       6.21546000      -5.16751000       0.92179818       0.72416124      -1.15388021
Zn       3.28348000       7.11733000      -2.57729000       0.15211801       1.30399241       0.41001565
Zn       0.11965000       6.87900000      -2.70254000       1.73269057       1.71496320      -2.26566825
Zn       3.42701000       7.22391000      -8.09847000      -2.16779473       1.35102097       0.37947224
Zn       0.29605000       7.24335000      -7.74880000      -2.57842460       0.19278307      -1.87791587
Zn       5.93192000       9.31791000     -10.35222000       1.08105273       0.00169111       0.20149117
Zn       2.98882000       9.42611000     -10.32772000       0.77980405      -0.14815788       0.31040846
Zn       0.12444000       9.43860000      -5.20310000      -0.82181046       0.34456062       1.44666054
Zn       2.90635000       9.40557000      -5.10176000       0.60547153       1.36419251       1.36710608
Zn       1.59941000       9.81681000      -2.30376000      -3.96432382       1.33174483      -0.91048160
Zn       4.42976000      10.25524000      -2.75444000       2.13556769       0.82353486      -2.18863138
Zn       1.27241000       9.84718000      -7.86845000       2.25341540       0.52317723      -1.07044220
Zn       4.60806000      10.08748000      -7.48595000      -1.36558830      -0.22377372      -0.77741576
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.13349555 magmom=-0.000732 free_energy=-276.13714729 stress="-0.00894282835861488 -0.0003299028541160947 -0.000956408126361795 -0.0003299028541160947 0.010451127605169459 -0.0036868804870280134 -0.000956408126361795 -0.0036868804870280134 0.0067829146168502125" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00866136       0.02991805       0.73281595
O        4.70901000       0.37493000      -1.99708000       0.00957209       0.03423815       0.73299105
O        1.56967000       0.37493000      -7.23145000      -0.00851265      -0.02737651       0.72092044
O        4.70901000       0.37493000      -7.23163000       0.00755626      -0.03146334       0.72484083
O        3.13933000       1.37281000      -4.61426000       0.01239622      -0.15804419       0.13615872
O        6.27867000       1.37281000      -4.61445000      -0.02003320      -0.12848226       0.14018693
O        3.13933000       1.37281000      -9.84882000      -0.00377488      -0.09690761       0.06981617
O        6.27867000       1.37281000      -9.84900000      -0.01512679      -0.09429778       0.06907118
O        0.00000000       3.36856000      -1.99680000       0.02506876      -0.40252596       0.06739869
O        3.13934000       3.36856000      -1.99698000       0.05907940      -0.59102913       0.09777117
O        0.00000000       3.36856000      -7.23136000      -0.10119684      -0.76311795      -0.05984556
O        3.13934000       3.36856000      -7.23154000       0.17012065      -0.99935998      -0.02170641
O        1.56967000       4.36645000      -4.61417000      -0.09742824       0.72445081       0.16980976
O        4.70900000       4.36645000      -4.61435000       0.01075739      -0.03266106       0.37556140
O        1.56967000       4.36645000      -9.84873000      -0.26188769       0.35981419      -0.34863067
O        4.70900000       4.36645000      -9.84891000      -0.07911039       0.37189695      -0.02074888
O        1.76024000       6.15155000      -2.03115000      -1.44710346       1.11986424       0.92500310
O        4.68987000       6.13548000      -2.00545000       1.83360894       0.86872448       0.78429389
O        1.76305000       5.98204000      -7.21528000      -0.44780186       5.01356674       1.35616677
O        4.66435000       6.15720000      -7.05844000       0.81441271       1.22177031      -1.91033323
O        3.10810000       7.38225000      -4.56003000       0.94130528       0.74850122       1.32514202
O        6.17272000       7.45406000      -4.50484000       0.16304801      -0.35636684      -0.83023440
O        2.94931000       7.26093000      -9.95787000      -1.23352827       0.76398562       0.61145476
O        6.14359000       7.37552000      -9.91654000      -1.16569213      -0.41087429       0.93632715
O        6.09238000      10.16614000      -1.70395000      -0.53700882      -0.88191135       0.35527432
O        3.30156000       9.04061000      -1.67330000      -0.49391769       0.60537330      -3.22738113
O        6.15663000       9.04934000      -7.11831000       0.86182917      -0.02992980       0.62698768
O        2.89591000       8.97017000      -7.13177000       0.23731538       0.56761413       1.33079630
O        1.50144000      10.22861000      -4.21497000       0.77410823       0.14741211       0.16071740
O        4.63813000      10.37531000      -4.73414000      -0.18817222      -0.57172504       0.33063119
O        1.26569000      10.23687000      -9.73490000       0.53212852      -0.38797803      -0.01944307
O        4.32405000      10.10560000      -9.40177000       1.19003354       0.30423130       0.21674806
Zn       1.56967000       0.37493000      -0.00603000       0.00259331       0.99131825      -1.39471279
Zn       4.70901000       0.37493000      -0.00622000      -0.00394524       0.98716018      -1.39167063
Zn       1.56967000       0.37493000      -5.24059000       0.00404612       1.00568642      -1.41430690
Zn       4.70901000       0.37493000      -5.24077000      -0.00656524       0.99512601      -1.41742484
Zn       3.13933000       1.37281000      -2.62340000      -0.00469628      -0.17885975       0.66058461
Zn       6.27867000       1.37281000      -2.62359000       0.00604290      -0.23606711       0.64303815
Zn       3.13933000       1.37281000      -7.85796000       0.00799640      -0.04336589       0.76635691
Zn       6.27867000       1.37281000      -7.85814000      -0.00734779      -0.08774117       0.75016963
Zn       0.00000000       3.36856000      -0.00594000       0.04026914      -0.62089516      -0.23201378
Zn       3.13934000       3.36856000      -0.00613000      -0.11709535      -0.63499735      -0.29137595
Zn       0.00000000       3.36856000      -5.24050000       0.20948121      -0.31476450      -0.38176100
Zn       3.13934000       3.36856000      -5.24068000      -0.22523079      -0.40310550      -0.41526638
Zn       1.56967000       4.36645000      -2.62331000       0.09092405      -1.40227748      -0.51594128
Zn       4.70900000       4.36645000      -2.62350000      -0.09981717      -1.51665012      -0.34667155
Zn       1.56967000       4.36645000      -7.85787000      -0.29138421      -2.86222447      -0.74184802
Zn       4.70900000       4.36645000      -7.85805000      -0.02478100      -0.14731054       0.30468601
Zn       1.22349000       6.26514000      -0.02146000       1.49682738      -0.86746503      -0.22469024
Zn       4.34657000       6.22920000      -0.00367000       2.17251655      -1.03093054      -0.33915986
Zn       1.59356000       6.53137000      -5.13188000      -1.32406988      -1.90013200      -1.34747521
Zn       4.54500000       6.23364000      -5.18254000       0.63718148       0.39608042       0.25470988
Zn       3.27811000       7.23008000      -2.47589000      -0.60483052       1.15281705      -1.20080919
Zn       0.12305000       6.94029000      -2.74093000      -0.42271507      -0.23972126       0.80640276
Zn       3.42185000       7.36540000      -8.08201000      -0.34099109      -1.44425787       1.03374281
Zn       0.33727000       7.23201000      -7.82851000      -0.85727524      -0.85226701       0.11221530
Zn       5.89982000       9.26746000     -10.29138000       0.21137402       1.67767542      -0.53633127
Zn       2.96191000       9.33938000     -10.39811000      -1.53030219       0.53987770       2.32600082
Zn       0.14767000       9.42197000      -5.18351000      -1.82006760      -0.13510260       0.38916126
Zn       2.95633000       9.34760000      -5.07338000       1.08863331      -0.01756277      -0.32056475
Zn       1.52627000       9.76707000      -2.35027000      -0.50294740       0.42884915      -0.08299928
Zn       4.46448000      10.28523000      -2.77449000       1.42778956      -0.42544232      -0.63200777
Zn       1.46926000       9.91759000      -7.91766000      -0.23159768       0.16510093      -0.97674092
Zn       4.56484000       9.96149000      -7.54409000      -0.51339973       0.10413845      -0.40185811
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.88200357 magmom=-0.0002912 free_energy=-276.88337908 stress="-0.010306585232628557 -0.0007721153547867324 -0.0007149941555307459 -0.0007721153547867324 0.012482757662519004 -0.001466908460333464 -0.0007149941555307459 -0.001466908460333464 6.0872608384025676e-05" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00063963       0.00377759       0.72397343
O        4.70901000       0.37493000      -1.99708000      -0.00010980       0.02787828       0.72183266
O        1.56967000       0.37493000      -7.23145000      -0.00179152       0.05531903       0.72210019
O        4.70901000       0.37493000      -7.23163000       0.00869253       0.05685603       0.72027806
O        3.13933000       1.37281000      -4.61426000      -0.00326146      -0.09221738       0.07901366
O        6.27867000       1.37281000      -4.61445000       0.00079928      -0.09621837       0.07516497
O        3.13933000       1.37281000      -9.84882000      -0.01194969      -0.12029572       0.12662050
O        6.27867000       1.37281000      -9.84900000      -0.00088890      -0.11251251       0.13276678
O        0.00000000       3.36856000      -1.99680000       0.13888500      -0.60841297       0.01101874
O        3.13934000       3.36856000      -1.99698000      -0.15498498      -0.55140741       0.00646175
O        0.00000000       3.36856000      -7.23136000       0.13714076      -0.19735402       0.03654458
O        3.13934000       3.36856000      -7.23154000      -0.00467711      -0.32629194       0.05331596
O        1.56967000       4.36645000      -4.61417000      -0.19226030       0.60969776      -0.02511169
O        4.70900000       4.36645000      -4.61435000       0.09951813       0.02794638       0.05933245
O        1.56967000       4.36645000      -9.84873000      -0.16756422       0.44030217       0.23277561
O        4.70900000       4.36645000      -9.84891000      -0.16405272       0.01309162       0.34519390
O        1.54406000       6.26888000      -1.90800000       1.16688754      -0.40380699       0.32442120
O        4.73321000       6.07246000      -1.89087000       0.21327085       1.95348777      -1.27682465
O        1.90570000       6.49182000      -7.18412000      -1.11739676      -2.22195494       0.33993788
O        4.83294000       6.40725000      -7.10038000       0.50333937      -0.85429375      -1.18792522
O        3.14156000       7.30402000      -4.45878000      -0.33576934      -0.44246063       0.29946647
O        6.12300000       7.63098000      -4.45977000       0.21820262      -2.28100214      -0.40157954
O        3.00799000       7.37449000      -9.91179000      -0.80938818      -1.09217338       0.02929872
O        5.98342000       7.28604000      -9.87381000       0.83460534       0.41661709       0.66422661
O        6.14235000      10.23093000      -1.62313000      -1.74798844      -0.56249002       0.04431755
O        3.24089000       9.08080000      -1.82263000      -0.20173733       2.39080469       0.18629148
O        0.02546000       9.10120000      -7.02205000      -0.37279937       0.68064419      -1.31851296
O        2.88487000       9.00054000      -7.06838000       0.25707238       0.98520412       1.60809307
O        1.66186000      10.01940000      -4.20983000      -1.61871236       0.97622299      -0.17048887
O        4.56460000      10.27948000      -4.69584000       1.69230505       0.77671802      -0.07293563
O        1.23105000      10.17412000      -9.79882000       0.70895141       0.22565042       0.33409222
O        4.26280000      10.05699000      -9.38113000       0.98025746       0.51586662      -1.25116411
Zn       1.56967000       0.37493000      -0.00603000       0.00241733       0.97720635      -1.42312221
Zn       4.70901000       0.37493000      -0.00622000      -0.00119740       0.98380563      -1.41883337
Zn       1.56967000       0.37493000      -5.24059000      -0.00310041       0.97686544      -1.38894904
Zn       4.70901000       0.37493000      -5.24077000       0.00289918       0.98101948      -1.38803691
Zn       3.13933000       1.37281000      -2.62340000      -0.00888607      -0.17051965       0.71920856
Zn       6.27867000       1.37281000      -2.62359000       0.00920180      -0.16621735       0.71598580
Zn       3.13933000       1.37281000      -7.85796000       0.00010359      -0.23817093       0.65414913
Zn       6.27867000       1.37281000      -7.85814000       0.00544187      -0.27678035       0.64243422
Zn       0.00000000       3.36856000      -0.00594000      -0.08167116      -0.46429047      -0.31304217
Zn       3.13934000       3.36856000      -0.00613000       0.04323720      -0.47166106      -0.29757968
Zn       0.00000000       3.36856000      -5.24050000      -0.04387677      -0.49044884      -0.20180795
Zn       3.13934000       3.36856000      -5.24068000       0.03797224      -0.46492260      -0.25005065
Zn       1.56967000       4.36645000      -2.62331000       0.14972816      -0.08560415       0.21624513
Zn       4.70900000       4.36645000      -2.62350000      -0.12030915      -1.17538447      -0.35229809
Zn       1.56967000       4.36645000      -7.85787000       0.27020096       0.54952459       0.21630741
Zn       4.70900000       4.36645000      -7.85805000      -0.00626976       0.80738338       0.22917249
Zn       1.29523000       6.31352000     -10.41696000       0.72951139      -0.09132932       0.06819926
Zn       4.45849000       6.25532000      -0.05780000       0.11140059      -0.33110160       1.07558255
Zn       1.56371000       6.34469000      -5.20325000       0.20195355       0.46555031      -0.08194043
Zn       4.65691000       6.27805000      -5.18105000       0.09925956       0.74558180       0.07396089
Zn       3.24341000       7.38533000      -2.44137000       0.01103413      -2.32118450      -1.20270507
Zn       0.11176000       7.00478000      -2.75710000      -1.31649505       0.18985056       0.27723988
Zn       3.39392000       7.43583000      -8.01753000       0.52292984      -1.32182136       0.16218947
Zn       0.31541000       7.18746000      -7.90987000      -1.66781836       0.81424113       0.34205141
Zn       5.88097000       9.29629000     -10.26038000      -0.43552917       0.77557654      -0.49032436
Zn       2.86769000       9.27848000     -10.36978000      -0.38853188       0.54123144      -0.38138407
Zn       0.08416000       9.41092000      -5.13358000      -0.41470464       1.05090048       0.15875010
Zn       3.06489000       9.28337000      -5.06121000       0.33864948      -1.62996157      -1.01444556
Zn       1.42328000       9.74026000      -2.41285000       0.36684144       0.32936288       0.32992030
Zn       4.58268000      10.30363000      -2.84085000       0.94019412      -0.51522964       0.91614201
Zn       1.65909000       9.99860000      -8.01953000      -1.59359641      -0.14941260      -0.00418505
Zn       4.50412000       9.83706000      -7.61305000       2.18377494      -0.01725213       1.23917027
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.42506178 magmom=-0.0001832 free_energy=-276.43366103 stress="-0.016609316079467286 -0.00173761778436756 -0.0028910151851343257 -0.00173761778436756 0.020227368936277516 0.0009019025126446286 -0.0028910151851343257 0.0009019025126446286 -0.004759047611238243" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00218846       0.07875578       0.69696355
O        4.70901000       0.37493000      -1.99708000      -0.00104979       0.08057069       0.69932043
O        1.56967000       0.37493000      -7.23145000       0.00317257       0.09105325       0.70766289
O        4.70901000       0.37493000      -7.23163000       0.00363487       0.09681959       0.70525718
O        3.13933000       1.37281000      -4.61426000      -0.01047420      -0.02028970       0.09853135
O        6.27867000       1.37281000      -4.61445000       0.00956589      -0.04970172       0.09670554
O        3.13933000       1.37281000      -9.84882000      -0.00570907      -0.07164202       0.11131233
O        6.27867000       1.37281000      -9.84900000      -0.00435654      -0.07028243       0.11296149
O        0.00000000       3.36856000      -1.99680000      -0.02095596      -0.24786790      -0.01652957
O        3.13934000       3.36856000      -1.99698000       0.03058542      -0.18530592      -0.02654829
O        0.00000000       3.36856000      -7.23136000       0.14854631      -0.15479600       0.06719313
O        3.13934000       3.36856000      -7.23154000       0.00101498      -0.12620956       0.05925655
O        1.56967000       4.36645000      -4.61417000      -0.16104890      -0.08117315       0.26268119
O        4.70900000       4.36645000      -4.61435000       0.07072886       0.27245118      -0.00592060
O        1.56967000       4.36645000      -9.84873000      -0.15235661       0.21053013       0.39381725
O        4.70900000       4.36645000      -9.84891000      -0.19146368       0.03756753      -0.03115364
O        1.54015000       6.33826000      -1.78283000       0.56079571      -0.36291054      -1.36815575
O        4.80013000       6.41168000      -1.97666000      -1.26913963      -1.44045565       0.51299793
O        1.81881000       6.58440000      -7.09785000       0.00032626      -1.73416526      -0.82549445
O        4.97347000       6.42825000      -7.37809000      -2.48617986      -1.95495475       2.01255215
O        3.13126000       7.19403000      -4.34050000      -0.23165509      -0.20716069      -1.56344101
O        6.16070000       7.39976000      -4.55705000       1.49175884       0.02430155      -0.56762466
O        2.90214000       7.31917000      -9.84270000       1.40380383       0.05051534       0.08093066
O        5.98477000       7.30129000      -9.74129000       0.76910097       0.49285393      -1.67530212
O        5.90844000      10.16317000      -1.53595000       2.28559395      -0.71046948      -0.33211279
O        3.15484000       9.43669000      -2.02775000      -0.01350963      -1.38243975       1.44723516
O        0.08900000       9.26973000      -7.14576000      -0.26576975      -0.10663544       0.08831503
O        2.92086000       9.21276000      -6.83519000      -0.03622950      -0.14951344      -2.99773214
O        1.56233000      10.01938000      -4.27056000       0.67584947       0.03093399      -0.31878391
O        4.73163000      10.32169000      -4.68901000      -1.44748437       0.39214010      -0.26698604
O        1.29655000      10.18121000      -9.81754000      -0.88251325       0.74327004      -0.47010651
O        4.36689000      10.11660000      -9.50937000      -1.52009675       0.06760107       1.08085923
Zn       1.56967000       0.37493000      -0.00603000       0.00039601       0.93641145      -1.38126642
Zn       4.70901000       0.37493000      -0.00622000       0.00044043       0.93693666      -1.38451492
Zn       1.56967000       0.37493000      -5.24059000      -0.00476790       0.92645875      -1.38277137
Zn       4.70901000       0.37493000      -5.24077000       0.00402811       0.93228280      -1.37957607
Zn       3.13933000       1.37281000      -2.62340000       0.00642552      -0.30682195       0.66523245
Zn       6.27867000       1.37281000      -2.62359000      -0.00562823      -0.29689694       0.66363511
Zn       3.13933000       1.37281000      -7.85796000      -0.00301709      -0.32164851       0.63460621
Zn       6.27867000       1.37281000      -7.85814000       0.00874868      -0.32525660       0.63483595
Zn       0.00000000       3.36856000      -0.00594000       0.01392595      -0.47775649      -0.18774010
Zn       3.13934000       3.36856000      -0.00613000      -0.02449278      -0.48461483      -0.17195987
Zn       0.00000000       3.36856000      -5.24050000      -0.13210527      -0.60482946      -0.19695585
Zn       3.13934000       3.36856000      -5.24068000       0.13270773      -0.52699095      -0.20363848
Zn       1.56967000       4.36645000      -2.62331000       0.11174649       0.48972282       0.39809703
Zn       4.70900000       4.36645000      -2.62350000      -0.07192299       0.35450815       0.08806398
Zn       1.56967000       4.36645000      -7.85787000       0.18458926       0.44411313       0.06748030
Zn       4.70900000       4.36645000      -7.85805000       0.06493715       0.77693777       0.12324504
Zn       1.38952000       6.33941000     -10.35170000      -0.98159625      -0.49162663       0.18804233
Zn       4.56899000       6.25032000      -0.05848000      -0.31872272       0.15906941       0.62167125
Zn       1.53957000       6.20616000      -5.26969000       0.33452595       1.28554300       0.91453745
Zn       4.75119000       6.34393000      -5.16550000      -1.20892017      -0.49532272      -0.95041923
Zn       3.21157000       7.43284000      -2.45757000      -0.61115497       0.42271338       0.39775022
Zn       0.05413000       7.06163000      -2.74552000       1.14078234       0.45158405       0.20625001
Zn       3.39048000       7.42428000      -7.94957000      -0.34916579      -0.36284747       0.50303263
Zn       0.24026000       7.19256000      -7.96079000       1.23125581       1.85094496       0.90275135
Zn       5.85562000       9.35909000     -10.26063000       0.83901511      -0.22797661      -0.22819595
Zn       2.77679000       9.25327000     -10.34870000       2.02332233       0.13613468      -1.39591784
Zn       0.00995000       9.43625000      -5.09366000       0.88358623      -0.64258365      -1.48758545
Zn       3.17342000       9.16723000      -5.06469000      -0.49419608       0.16715941       2.91744027
Zn       1.34913000       9.73732000      -2.44349000      -1.25834123       1.15321563       0.56565420
Zn       4.72207000      10.29529000      -2.86031000      -0.90487675       0.16969034      -0.20584361
Zn       1.74268000      10.05530000      -8.09159000      -1.04416828      -0.39981142       1.85954244
Zn       4.55245000       9.73526000      -7.62924000       1.67596961       0.75816705      -0.56414462
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.31035156 magmom=-0.0005769 free_energy=-277.31241259 stress="-0.017294667654159296 0.0015155435290196441 -0.0011723917610669459 0.0015155435290196441 0.020645839266761574 -0.000730656186591635 -0.0011723917610669459 -0.000730656186591635 0.0059618347852501636" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00658229       0.06369031       0.72319321
O        4.70901000       0.37493000      -1.99708000       0.00639193       0.06776426       0.72586110
O        1.56967000       0.37493000      -7.23145000      -0.00528985       0.01080118       0.71924243
O        4.70901000       0.37493000      -7.23163000       0.00650471       0.02938630       0.71706330
O        3.13933000       1.37281000      -4.61426000      -0.00893102      -0.12026313       0.14167945
O        6.27867000       1.37281000      -4.61445000       0.01257867      -0.12317626       0.14291468
O        3.13933000       1.37281000      -9.84882000      -0.00073462      -0.08634386       0.06990079
O        6.27867000       1.37281000      -9.84900000      -0.00522902      -0.08617996       0.07056460
O        0.00000000       3.36856000      -1.99680000      -0.03883916      -0.14183916       0.03845549
O        3.13934000       3.36856000      -1.99698000       0.05815176      -0.24503203       0.05075015
O        0.00000000       3.36856000      -7.23136000       0.10659759      -0.51843368       0.00073340
O        3.13934000       3.36856000      -7.23154000      -0.04829334      -0.62914607       0.01412880
O        1.56967000       4.36645000      -4.61417000      -0.03344318      -0.92753571       0.47512679
O        4.70900000       4.36645000      -4.61435000       0.13504039       0.22769287       0.20417405
O        1.56967000       4.36645000      -9.84873000      -0.18753437       0.24712660       0.02612521
O        4.70900000       4.36645000      -9.84891000       0.02084899       0.14954534      -0.23213617
O        1.65641000       6.32297000      -1.90800000      -0.85979264      -0.09202791       0.13818778
O        4.66947000       6.44775000      -2.02264000       0.97085986      -1.00869234       0.38562929
O        1.70192000       6.27388000      -7.20813000      -0.10906784       0.21305139      -0.95863226
O        4.72526000       6.13951000      -7.25743000       0.90810219       2.04244663       0.61464891
O        3.09209000       7.08420000      -4.51418000       0.83953201       1.14662090       0.21163247
O        0.17187000       7.18621000      -4.72120000      -2.14025761       1.95014374       1.43690773
O        3.06617000       7.26274000      -9.78488000       0.15550032       0.29495487      -0.37153456
O        6.16392000       7.42311000      -9.89716000      -0.25796424      -0.28867831       0.26933478
O        6.05673000       9.95839000      -1.57943000      -2.57870844       0.01696861       0.19994902
O        3.08005000       9.52002000      -1.92159000       0.45257343      -1.29643927      -0.21297378
O        0.11365000       9.38365000      -7.24343000       0.97473869      -1.46369519       1.22861473
O        2.99566000       9.33839000      -7.02869000       0.49878796      -1.87587600       1.63176057
O        1.58619000      10.03848000      -4.38619000       0.25409740      -0.43705201       0.88249373
O        4.64920000      10.43562000      -4.74175000      -0.05670098      -0.72100755       0.34756528
O        1.24615000      10.32861000      -9.88809000       0.57884456      -0.24867612       0.76278701
O        4.22624000      10.17124000      -9.46843000       0.62782380      -0.46085813      -0.18051649
Zn       1.56967000       0.37493000      -0.00603000       0.00062479       0.97827496      -1.37957814
Zn       4.70901000       0.37493000      -0.00622000      -0.00038765       0.97716411      -1.38378673
Zn       1.56967000       0.37493000      -5.24059000       0.00115350       0.97907162      -1.41979761
Zn       4.70901000       0.37493000      -5.24077000      -0.00175680       0.98688779      -1.41646064
Zn       3.13933000       1.37281000      -2.62340000       0.00910804      -0.26103332       0.63489311
Zn       6.27867000       1.37281000      -2.62359000      -0.00839782      -0.30006223       0.62089311
Zn       3.13933000       1.37281000      -7.85796000      -0.00619284      -0.15175107       0.73519467
Zn       6.27867000       1.37281000      -7.85814000       0.00818012      -0.18246636       0.72283241
Zn       0.00000000       3.36856000      -0.00594000       0.04880082      -0.53335142      -0.16552648
Zn       3.13934000       3.36856000      -0.00613000      -0.05849863      -0.47529310      -0.20862789
Zn       0.00000000       3.36856000      -5.24050000      -0.16902433      -0.49416495      -0.26555621
Zn       3.13934000       3.36856000      -5.24068000       0.16346658      -0.41932306      -0.29174313
Zn       1.56967000       4.36645000      -2.62331000       0.19068113       0.39698412       0.18817432
Zn       4.70900000       4.36645000      -2.62350000      -0.16819689       0.32610387      -0.13839985
Zn       1.56967000       4.36645000      -7.85787000       0.12426277       0.08636745       0.15467249
Zn       4.70900000       4.36645000      -7.85805000      -0.07420184      -0.84465923      -0.06174858
Zn       1.43344000       6.33500000     -10.29183000       0.48235561      -0.54008198      -0.91252019
Zn       4.64805000       6.25117000      -0.01691000      -0.11139068       0.27064326       0.06357422
Zn       1.54265000       6.14562000      -5.28536000       1.61506359      -0.18967257      -0.56272878
Zn       4.77265000       6.37832000      -5.20257000      -0.53234456      -0.84336840      -0.44377488
Zn       3.14867000       7.48408000      -2.46639000      -0.60813347       0.67861074      -0.58031881
Zn       0.04801000       7.13047000      -2.72511000       0.41370815      -0.33394373      -0.20950065
Zn       3.36909000       7.38886000      -7.86254000      -1.00272946      -0.30214349       0.46015685
Zn       0.20106000       7.28115000      -7.95499000      -0.54416418       0.24569059       0.84169768
Zn       5.86003000       9.41181000     -10.26248000      -0.50947411       0.59918207       1.03028410
Zn       2.78927000       9.24545000     -10.40158000       0.53692647       0.58012319      -0.25652307
Zn       6.26123000       9.43362000      -5.13314000       0.56313721      -0.12422701      -0.99552069
Zn       3.23512000       9.06748000      -4.95490000      -1.22071116       0.61249847      -0.34467106
Zn       1.23937000       9.79309000      -2.44655000       3.61128219       0.48012915      -2.43026837
Zn       4.80312000      10.29177000      -2.87440000      -1.47024903       0.03589508       0.00405648
Zn       1.74597000      10.09151000      -8.08405000      -1.23177662       0.75102581      -1.20412886
Zn       4.68535000       9.68606000      -7.66843000      -0.32072655       1.32164930      -1.05888031
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.61749962 magmom=0.0009587 free_energy=-276.61812881 stress="-0.005457141158154141 0.0008200544265487762 -0.001321920837256047 0.0008200544265487762 0.01211627292395952 -0.0015418140222059596 -0.001321920837256047 -0.0015418140222059596 0.0018854539635534296" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00588221       0.00489085       0.73026232
O        4.70901000       0.37493000      -1.99708000       0.00444949       0.01162777       0.72777425
O        1.56967000       0.37493000      -7.23145000      -0.00275128       0.00823400       0.72336908
O        4.70901000       0.37493000      -7.23163000      -0.00103174       0.00115990       0.72733267
O        3.13933000       1.37281000      -4.61426000      -0.02381316      -0.10942746       0.10924171
O        6.27867000       1.37281000      -4.61445000       0.02647560      -0.13303519       0.11562928
O        3.13933000       1.37281000      -9.84882000       0.00166910      -0.10587578       0.09532322
O        6.27867000       1.37281000      -9.84900000      -0.00205827      -0.10258861       0.09175750
O        0.00000000       3.36856000      -1.99680000       0.08421371      -0.41584264       0.01176355
O        3.13934000       3.36856000      -1.99698000      -0.08047355      -0.53423437       0.02605161
O        0.00000000       3.36856000      -7.23136000      -0.02343045      -0.59771940       0.03656744
O        3.13934000       3.36856000      -7.23154000      -0.06361205      -0.64066963       0.03515477
O        1.56967000       4.36645000      -4.61417000      -0.06158915      -0.83904891       0.24136010
O        4.70900000       4.36645000      -4.61435000       0.14802764       0.13760695       0.11401639
O        1.56967000       4.36645000      -9.84873000      -0.07309753       0.03145405      -0.33002754
O        4.70900000       4.36645000      -9.84891000       0.15420000       0.11486918       0.20924840
O        1.62178000       6.28823000      -2.04311000      -0.01898251       0.09305190       0.82028181
O        4.65737000       6.26172000      -1.97301000       0.41162050       0.89247137      -0.50567737
O        1.55572000       6.11355000      -7.51300000       0.03528039       3.39015776       1.64544073
O        4.60317000       6.16774000      -7.02944000       1.28730091       0.10515716      -3.11070082
O        3.17804000       7.18623000      -4.67923000      -0.88254503      -1.06291090       1.27835105
O        0.15875000       7.35925000      -4.63662000      -0.68725826      -0.03655394      -0.35426172
O        3.29412000       7.30297000      -9.77050000      -1.68246615       0.32558518       0.17003985
O        0.03546000       7.51429000     -10.05713000      -0.39776945      -0.32061271       1.40909839
O        5.87836000       9.68271000      -1.63627000       1.69333282      -0.48817920      -0.34953658
O        3.08410000       9.31421000      -1.85332000      -0.23619785       0.95112295      -1.12680188
O        0.28346000       9.19756000      -7.10511000      -0.72966155       0.05788048      -0.61312625
O        3.13497000       9.11121000      -7.00266000      -0.52933836       0.63964106       0.09587216
O        1.65675000       9.98339000      -4.33106000      -0.96201154       0.37604361      -0.75904260
O        4.51604000      10.43210000      -4.72288000       1.33077586      -0.36889430       0.10593290
O        1.27719000      10.46084000      -9.84378000      -0.02361407      -0.42471718      -0.62569461
O        4.17599000      10.15591000      -9.42584000       0.96294536       0.56156139      -0.42556444
Zn       1.56967000       0.37493000      -0.00603000      -0.00318112       0.99608034      -1.40592816
Zn       4.70901000       0.37493000      -0.00622000       0.00056012       0.99507964      -1.40379551
Zn       1.56967000       0.37493000      -5.24059000      -0.00246187       0.98863126      -1.41154013
Zn       4.70901000       0.37493000      -5.24077000      -0.00038803       1.00610942      -1.41529966
Zn       3.13933000       1.37281000      -2.62340000       0.00292094      -0.16196642       0.68986993
Zn       6.27867000       1.37281000      -2.62359000      -0.00518767      -0.19584168       0.67612967
Zn       3.13933000       1.37281000      -7.85796000      -0.00208770      -0.14849037       0.71513243
Zn       6.27867000       1.37281000      -7.85814000      -0.00246913      -0.15319876       0.70995593
Zn       0.00000000       3.36856000      -0.00594000       0.03802160      -0.51883034      -0.28235037
Zn       3.13934000       3.36856000      -0.00613000      -0.05150047      -0.43379281      -0.33107709
Zn       0.00000000       3.36856000      -5.24050000      -0.33756550      -0.55678342      -0.30182893
Zn       3.13934000       3.36856000      -5.24068000       0.34872404      -0.55622526      -0.30503847
Zn       1.56967000       4.36645000      -2.62331000       0.15069140       0.18812162       0.34908571
Zn       4.70900000       4.36645000      -2.62350000      -0.14489212       0.33407194      -0.03502442
Zn       1.56967000       4.36645000      -7.85787000       0.05264768      -2.59995331      -0.36061505
Zn       4.70900000       4.36645000      -7.85805000       0.00915746      -0.06123776       0.16722248
Zn       1.50206000       6.29427000     -10.27552000       1.15663423       0.09801226      -0.72425738
Zn       4.73326000       6.26498000     -10.43800000       0.39946892       0.08085319      -0.61483799
Zn       1.62035000       6.09163000      -5.32003000      -0.06772999       1.70462562      -0.49910141
Zn       4.76210000       6.35957000      -5.26114000       1.27536922      -0.63435908       2.46938037
Zn       3.05032000       7.56450000      -2.50268000       0.79807128      -2.32939696      -0.37925820
Zn       0.07103000       7.19088000      -2.71204000      -1.10380968      -0.56060192       0.45510252
Zn       3.28379000       7.32853000      -7.74304000      -1.00174775      -0.19985236      -0.78360345
Zn       0.13780000       7.39718000      -7.89407000      -0.27848312      -0.92603548      -0.38382653
Zn       5.84894000       9.49841000     -10.21072000       0.27309373       0.37980349       0.10503750
Zn       2.84425000       9.26336000      -0.00444000      -0.26137933      -0.00841010       1.30152464
Zn       6.27071000       9.41394000      -5.23421000       0.31133375       0.14248940       1.26814924
Zn       3.23556000       8.99460000      -4.84067000      -0.55046477       1.83516100      -1.54257044
Zn       1.27803000       9.89396000      -2.55878000       0.15709307       0.10112408       1.02218291
Zn       4.79947000      10.29233000      -2.90268000      -1.53645072       0.17203666      -0.72007711
Zn       1.69740000      10.15776000      -8.11189000       1.35394371      -0.78858113       1.11962009
Zn       4.83078000       9.70533000      -7.76707000      -0.63063942       0.28915190       0.53220151
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.21788441 magmom=0.0005525 free_energy=-276.21804094 stress="-0.00783895074796987 -0.0013294526598050332 -0.001393736146820699 -0.0013294526598050332 0.015074272378247901 -0.002591725266797752 -0.001393736146820699 -0.002591725266797752 0.006717938372253647" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00210425      -0.01895199       0.72911830
O        4.70901000       0.37493000      -1.99708000      -0.00107833      -0.00889561       0.72656857
O        1.56967000       0.37493000      -7.23145000       0.01048667       0.04011968       0.72382188
O        4.70901000       0.37493000      -7.23163000      -0.01170651       0.03828085       0.72293152
O        3.13933000       1.37281000      -4.61426000      -0.01193519      -0.07310137       0.06139072
O        6.27867000       1.37281000      -4.61445000       0.01647767      -0.11135795       0.07247618
O        3.13933000       1.37281000      -9.84882000      -0.00224171      -0.11061062       0.14749825
O        6.27867000       1.37281000      -9.84900000       0.00867091      -0.11673327       0.13606773
O        0.00000000       3.36856000      -1.99680000       0.12454946      -0.65019832      -0.01008609
O        3.13934000       3.36856000      -1.99698000      -0.09345335      -0.63892332      -0.01407690
O        0.00000000       3.36856000      -7.23136000       0.12839328      -0.39576290       0.06866113
O        3.13934000       3.36856000      -7.23154000      -0.11852165      -0.22164454       0.06503285
O        1.56967000       4.36645000      -4.61417000      -0.15614568      -0.22586217      -0.15355699
O        4.70900000       4.36645000      -4.61435000       0.12159006       0.07055069      -0.23871885
O        1.56967000       4.36645000      -9.84873000       0.00203267      -0.18956335       0.17912762
O        4.70900000       4.36645000      -9.84891000       0.07159045       0.11728770       0.15683563
O        1.56130000       6.26255000      -2.00237000       0.46266585       0.06612922       0.62257337
O        4.75272000       6.22672000      -2.00296000      -0.69282378       0.60917736       0.35248594
O        1.47205000       6.44115000      -7.49964000       0.88457932      -3.40998389       1.91224947
O        4.79276000       6.30783000      -7.28256000       0.02772906      -0.59691440       0.57190801
O        3.13089000       7.10856000      -4.58587000      -0.03402330      -0.09906476       0.52423833
O        6.15585000       7.60035000      -4.55241000       0.25954430      -1.79931092      -0.38401471
O        3.20963000       7.40214000      -9.75417000      -0.07472432      -0.41024798      -0.39137075
O        0.10336000       7.53099000      -9.91911000      -0.49313565      -0.46214513       0.51420988
O        5.85437000       9.29111000      -1.74415000       1.37956432       0.90970497      -0.61609550
O        3.05379000       9.30297000      -1.98372000       0.11910798       1.09691308       0.29891876
O        0.36462000       9.05533000      -7.05980000      -0.30657754       3.07478180      -1.22558754
O        3.20020000       9.00021000      -6.90450000       0.35105772       1.86337819      -0.80621944
O        1.55727000       9.99860000      -4.45475000       0.94090055       0.99621834       0.01679495
O        4.64270000      10.33938000      -4.72634000      -0.01974981       0.31515608      -0.93429800
O        1.33889000      10.51164000      -9.88892000       0.22125415      -0.45669498       0.12425256
O        4.30231000      10.26932000      -9.47964000      -1.02851981       0.89404314       0.02706135
Zn       1.56967000       0.37493000      -0.00603000      -0.00521895       0.98877728      -1.43008117
Zn       4.70901000       0.37493000      -0.00622000       0.00372551       0.99397589      -1.42877238
Zn       1.56967000       0.37493000      -5.24059000      -0.00884639       0.98677318      -1.38417313
Zn       4.70901000       0.37493000      -5.24077000       0.00744799       0.99848949      -1.38223139
Zn       3.13933000       1.37281000      -2.62340000      -0.00085660      -0.11931121       0.74279185
Zn       6.27867000       1.37281000      -2.62359000       0.00093354      -0.12011542       0.73513764
Zn       3.13933000       1.37281000      -7.85796000      -0.00653809      -0.28110180       0.63657929
Zn       6.27867000       1.37281000      -7.85814000       0.00598391      -0.21703269       0.65550601
Zn       0.00000000       3.36856000      -0.00594000      -0.07437570      -0.43702679      -0.37120698
Zn       3.13934000       3.36856000      -0.00613000       0.09252961      -0.39903543      -0.39129423
Zn       0.00000000       3.36856000      -5.24050000      -0.22008147      -0.58156333      -0.23293479
Zn       3.13934000       3.36856000      -5.24068000       0.26469757      -0.63730822      -0.16362644
Zn       1.56967000       4.36645000      -2.62331000       0.07082074       0.33081149       0.39673564
Zn       4.70900000       4.36645000      -2.62350000      -0.09434042       0.40377411       0.22837354
Zn       1.56967000       4.36645000      -7.85787000      -0.17190711       0.33480265      -0.04328905
Zn       4.70900000       4.36645000      -7.85805000       0.12689815       0.40940656       0.03075839
Zn       1.64650000       6.25691000     -10.30341000      -0.01721527       1.18594826      -0.60277073
Zn       4.84735000       6.29503000     -10.41520000      -0.31002411       0.91501935      -0.44664047
Zn       1.72375000       6.11007000      -5.40011000      -1.05098961       1.04613353      -0.27903678
Zn       4.81219000       6.29846000      -5.22574000       0.45780381       0.10483505      -0.02759491
Zn       2.97721000       7.52132000      -2.57219000       0.92521492      -2.39218904       0.15227527
Zn       0.03729000       7.23169000      -2.67213000      -0.86601958       0.45316622       0.50936284
Zn       3.12652000       7.24515000      -7.65026000       1.13404578       0.72063231      -1.21730303
Zn       0.02203000       7.47709000      -7.85527000      -1.72876710      -1.71339524      -1.97941036
Zn       5.86074000       9.61680000     -10.15655000       2.12621299      -1.00406274      -2.35076197
Zn       2.89727000       9.28587000      -0.02396000      -0.14907580      -0.09355114       0.71480962
Zn       0.01713000       9.40335000      -5.28310000      -0.91196317       0.22731044       1.24488394
Zn       3.19695000       9.01326000      -4.80067000      -0.22591359       1.00789823      -1.98313880
Zn       1.37454000      10.01722000      -2.64881000      -1.34522806      -0.48095567       1.27871176
Zn       4.71467000      10.29158000      -2.94602000       0.27625252      -1.02574931       1.84410249
Zn       1.70856000      10.19097000      -8.09280000       1.09706122      -1.30203684       0.79675605
Zn       4.95594000       9.74725000      -7.84901000      -1.48992927      -0.39909281       1.76728404
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-275.39891456 magmom=0.000262 free_energy=-275.39909276 stress="-0.011530182415703867 -0.005486054768176031 -0.0006945143659906787 -0.005486054768176031 0.019744476962973295 -0.0022892249283781338 -0.0006945143659906787 -0.0022892249283781338 0.004242404440158462" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00139371       0.01265958       0.71919915
O        4.70901000       0.37493000      -1.99708000       0.00011607       0.00547499       0.72049833
O        1.56967000       0.37493000      -7.23145000       0.01486799       0.03129955       0.73054110
O        4.70901000       0.37493000      -7.23163000      -0.01490180       0.03311175       0.72909959
O        3.13933000       1.37281000      -4.61426000       0.01447683      -0.09049350       0.08022454
O        6.27867000       1.37281000      -4.61445000      -0.01155214      -0.11711481       0.09873491
O        3.13933000       1.37281000      -9.84882000      -0.00926102      -0.12339644       0.12835283
O        6.27867000       1.37281000      -9.84900000       0.01729473      -0.13040652       0.11114855
O        0.00000000       3.36856000      -1.99680000      -0.00054772      -0.44832271      -0.03985373
O        3.13934000       3.36856000      -1.99698000       0.00732462      -0.48736741      -0.03942472
O        0.00000000       3.36856000      -7.23136000       0.05961813      -0.56253063       0.09650026
O        3.13934000       3.36856000      -7.23154000       0.02483646      -0.26299800       0.07988493
O        1.56967000       4.36645000      -4.61417000      -0.13577173       0.02842824       0.07706732
O        4.70900000       4.36645000      -4.61435000       0.07683672      -0.09167354      -0.13279905
O        1.56967000       4.36645000      -9.84873000       0.05112265       0.10821727       0.32341478
O        4.70900000       4.36645000      -9.84891000       0.05667232       0.38729678      -0.16239779
O        1.57378000       6.25104000      -1.82740000      -0.68110722       0.03123895      -0.75983200
O        4.70230000       6.31811000      -1.96352000      -0.72980756      -0.42187723       0.45378868
O        1.47601000       6.21614000      -7.14907000      -1.01361924       0.34818801      -4.21143424
O        4.90247000       6.24884000      -7.48338000      -2.71111223      -0.40152408       2.10650496
O        3.06639000       6.95714000      -4.39495000       0.70688376       1.15359532      -2.12831893
O        5.94958000       7.53454000      -4.56217000       2.00134157       0.63886173       0.13446501
O        3.09615000       7.44897000      -9.77835000       1.39561730       0.20085705       0.77498138
O        0.08136000       7.46331000      -9.70083000       0.37843304       0.26113776      -2.12400407
O        6.14954000       9.09634000      -1.97097000      -0.33120314       2.34749992       0.65884417
O        3.07274000       9.53733000      -2.05496000       0.57599098      -0.97165986       0.81279554
O        0.34666000       9.40372000      -7.25376000      -0.23209410      -1.62846639       1.58587790
O        3.31155000       9.24842000      -6.97840000      -0.61872190      -1.00672928      -0.69450744
O        1.61922000      10.22271000      -4.62948000      -0.10384836       0.07959200       1.15019212
O        4.75280000      10.32306000      -4.84156000      -1.30133482       0.51895982       1.48991371
O        1.43813000      10.46682000      -9.93344000      -0.06412515      -0.32004190       0.58596787
O        4.31450000      10.53494000      -9.54915000       0.89777733      -1.18657599      -0.00779409
Zn       1.56967000       0.37493000      -0.00603000      -0.00455237       0.99029665      -1.40687368
Zn       4.70901000       0.37493000      -0.00622000       0.00116168       0.99931736      -1.40878836
Zn       1.56967000       0.37493000      -5.24059000      -0.01144634       0.99234106      -1.40031280
Zn       4.70901000       0.37493000      -5.24077000       0.00852848       0.98487339      -1.39860905
Zn       3.13933000       1.37281000      -2.62340000      -0.00337219      -0.16555832       0.71540875
Zn       6.27867000       1.37281000      -2.62359000       0.00096993      -0.18040722       0.70126290
Zn       3.13933000       1.37281000      -7.85796000       0.00177504      -0.26210735       0.64733218
Zn       6.27867000       1.37281000      -7.85814000      -0.00235279      -0.17246652       0.67806001
Zn       0.00000000       3.36856000      -0.00594000      -0.12797693      -0.37374715      -0.26160017
Zn       3.13934000       3.36856000      -0.00613000       0.16947117      -0.38799276      -0.29872071
Zn       0.00000000       3.36856000      -5.24050000       0.11392204      -0.59540597      -0.28446963
Zn       3.13934000       3.36856000      -5.24068000      -0.05380314      -0.60940541      -0.17583408
Zn       1.56967000       4.36645000      -2.62331000       0.02866924       0.38689308       0.18211807
Zn       4.70900000       4.36645000      -2.62350000      -0.09007267       0.56339791       0.47366343
Zn       1.56967000       4.36645000      -7.85787000      -0.22268631      -0.46954543      -0.24212890
Zn       4.70900000       4.36645000      -7.85805000       0.10464127      -0.35864506      -0.21049112
Zn       1.79731000       6.27104000     -10.36760000      -1.30389876      -0.07089218      -0.04845567
Zn       4.95189000       6.36879000     -10.41844000      -0.94747390      -0.07533678      -0.26622513
Zn       1.77677000       6.18710000      -5.48253000      -0.40886587      -0.34619341       4.82475216
Zn       4.88886000       6.22743000      -5.16990000      -1.17505792      -0.90818931      -0.81941986
Zn       2.95375000       7.33884000      -2.63163000       0.94262964       0.10730557       2.29725200
Zn       6.23615000       7.29066000      -2.60404000       0.33925052      -0.36565391      -0.18466097
Zn       3.02339000       7.20436000      -7.62946000       1.64240763       1.41206376      -1.34347573
Zn       6.13238000       7.49783000      -7.89800000       1.85575737       0.36658269       1.14460711
Zn       5.97087000       9.69873000     -10.21081000       0.33464311      -0.30047663      -1.22308122
Zn       2.94654000       9.30832000      -0.00290000       0.27595728       0.56215337       0.14799312
Zn       0.01107000       9.39262000      -5.26526000       0.94626082      -0.53203235       0.16547302
Zn       3.14526000       9.10379000      -4.86808000       0.39096517       0.25810246      -1.43020796
Zn       1.39830000      10.12338000      -2.67015000      -0.87541276      -0.34256300      -0.83495832
Zn       4.63192000      10.23865000      -2.91875000       0.83068391      -0.84710015      -0.23323253
Zn       1.79616000      10.16111000      -8.03168000       2.35750598       0.32909095      -1.11156107
Zn       4.99258000       9.78271000      -7.85410000      -3.43703696       1.47606020      -0.74244734
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.47175054 magmom=-0.0001251 free_energy=-277.47224041 stress="-0.00942603087196415 -0.0008898188698372999 -0.00024006108627895915 -0.0008898188698372999 0.021897459296642358 0.0003732095464615083 -0.00024006108627895915 0.0003732095464615083 0.007904795704531106" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00066958       0.04851945       0.69653201
O        4.70901000       0.37493000      -1.99708000      -0.00009313       0.04177500       0.69898594
O        1.56967000       0.37493000      -7.23145000       0.00329637       0.01194363       0.75214428
O        4.70901000       0.37493000      -7.23163000      -0.01086462       0.00509757       0.75342527
O        3.13933000       1.37281000      -4.61426000       0.01952900      -0.02480545       0.11982289
O        6.27867000       1.37281000      -4.61445000      -0.00942627      -0.05547260       0.12817138
O        3.13933000       1.37281000      -9.84882000      -0.00073927      -0.15200529       0.08979425
O        6.27867000       1.37281000      -9.84900000       0.01819840      -0.15113148       0.08111290
O        0.00000000       3.36856000      -1.99680000      -0.09957007      -0.31668025      -0.13728084
O        3.13934000       3.36856000      -1.99698000      -0.01062868      -0.32411100      -0.13559246
O        0.00000000       3.36856000      -7.23136000      -0.19665515      -0.72103498       0.18390231
O        3.13934000       3.36856000      -7.23154000      -0.07740651      -0.57688849       0.17559606
O        1.56967000       4.36645000      -4.61417000      -0.03448827       0.32480501       0.12115844
O        4.70900000       4.36645000      -4.61435000       0.04048863      -0.85917447       0.53693662
O        1.56967000       4.36645000      -9.84873000       0.22665373       0.20032130      -0.10828070
O        4.70900000       4.36645000      -9.84891000       0.15825857       0.56422593      -0.10607023
O        1.45486000       6.25427000      -1.83338000      -0.36918937       0.01874700      -0.94907937
O        4.53312000       6.33197000      -1.85649000       1.02590865      -0.48141896      -0.57699251
O        1.28437000       6.08718000      -7.31547000       0.35882845       3.14187810       1.11300609
O        4.52211000       6.19527000      -7.23269000       1.36789445       0.78803755       0.83845936
O        3.17569000       7.10492000      -4.55344000       0.45490116       1.37048362       0.26505284
O        6.14227000       7.50412000      -4.56142000       0.90118385      -0.85016596       0.05034832
O        3.24118000       7.49107000      -9.68108000       0.10800692      -0.58283057      -0.30609694
O        0.13271000       7.45815000      -9.82777000       0.53057025       0.51188781       0.33220614
O        0.01977000       9.31226000      -2.02466000      -2.27955576      -0.58352481       1.63396713
O        3.14736000       9.55016000      -1.94231000      -0.98529288      -1.05116387       0.35585204
O        0.28965000       9.48337000      -7.19092000      -0.21813560      -1.16812578       0.09638125
O        3.28754000       9.27849000      -7.13886000      -0.14988657      -1.76092844       1.76008174
O        1.68689000      10.45229000      -4.55355000      -0.66484008      -0.78915844      -0.50030498
O        4.65421000      10.39001000      -4.70834000       0.75784913      -0.45162861      -0.57955653
O        1.51832000      10.37373000      -9.84467000      -0.08654407       0.46608732       0.46435283
O        4.47829000      10.56009000      -9.61734000       0.34459285      -0.84386093      -0.39094450
Zn       1.56967000       0.37493000      -0.00603000      -0.00079325       0.99738483      -1.37275858
Zn       4.70901000       0.37493000      -0.00622000      -0.00073480       1.00304126      -1.37419464
Zn       1.56967000       0.37493000      -5.24059000      -0.00737522       0.97266764      -1.44185029
Zn       4.70901000       0.37493000      -5.24077000       0.00675739       0.96243675      -1.44286931
Zn       3.13933000       1.37281000      -2.62340000      -0.00282006      -0.24714918       0.69824222
Zn       6.27867000       1.37281000      -2.62359000      -0.00187294      -0.25191344       0.68962072
Zn       3.13933000       1.37281000      -7.85796000       0.00244028      -0.17083708       0.67925520
Zn       6.27867000       1.37281000      -7.85814000      -0.01122077      -0.12641885       0.69676982
Zn       0.00000000       3.36856000      -0.00594000      -0.07263175      -0.29200618      -0.11499474
Zn       3.13934000       3.36856000      -0.00613000       0.11131927      -0.35059889      -0.12290476
Zn       0.00000000       3.36856000      -5.24050000       0.19528200      -0.72238381      -0.45950057
Zn       3.13934000       3.36856000      -5.24068000      -0.12512964      -0.69116781      -0.41017096
Zn       1.56967000       4.36645000      -2.62331000      -0.07632615       0.12400752       0.19156420
Zn       4.70900000       4.36645000      -2.62350000      -0.06470391       0.26748636       0.56170934
Zn       1.56967000       4.36645000      -7.85787000       0.17190412      -1.62703519      -0.57794309
Zn       4.70900000       4.36645000      -7.85805000       0.12136418      -0.27720543      -0.28710537
Zn       1.87350000       6.29221000     -10.42079000      -0.70960362       0.38045835       0.96159148
Zn       4.99111000       6.43035000     -10.43453000      -1.36590524      -0.69899138       0.33216038
Zn       1.77754000       6.24128000      -5.39511000      -1.69432184      -0.43521402      -0.15254707
Zn       4.90983000       6.13814000      -5.16110000      -0.25237912       1.53296260      -0.78723711
Zn       2.98143000       7.17180000      -2.58832000       0.07613359       0.87433449      -0.22433020
Zn       6.17428000       7.33683000      -2.54590000       0.01345339       0.29584008      -0.12571319
Zn       3.02166000       7.24224000      -7.68217000      -0.76835974       0.58420148      -0.82782124
Zn       6.06203000       7.51178000      -7.90151000       0.75344338      -0.97448336       0.25936649
Zn       6.09554000       9.75067000     -10.33111000      -0.21415658      -0.34882955      -0.73300756
Zn       3.00848000       9.35366000     -10.44595000       0.88420516       0.22686597      -0.24440250
Zn       0.03415000       9.36782000      -5.23469000       0.24409362       1.02787704       0.56123130
Zn       3.11446000       9.20260000      -5.00660000       0.05566003       0.34658598      -0.59669319
Zn       1.39325000      10.20747000      -2.73146000       1.97827370       0.36427956      -0.62627633
Zn       4.60616000      10.14725000      -2.89666000       0.82589295      -0.18567400       0.43529086
Zn       1.96912000      10.13963000      -8.02608000      -1.51621825       0.55406470      -0.99905516
Zn       4.87367000       9.88390000      -7.88739000       0.32215529       1.13571464      -0.60251713
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.08732453 magmom=0.0002938 free_energy=-277.08817825 stress="-0.003130529040859164 0.0034714904448067707 -0.001996736800717146 0.0034714904448067707 0.024403684501698105 -0.00019720436305095785 -0.001996736800717146 -0.00019720436305095785 0.002705000562195197" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00640625       0.02688705       0.70781117
O        4.70901000       0.37493000      -1.99708000      -0.00900633       0.02461420       0.70839286
O        1.56967000       0.37493000      -7.23145000      -0.00238160       0.02962563       0.73754191
O        4.70901000       0.37493000      -7.23163000      -0.00451699       0.03161821       0.73489305
O        3.13933000       1.37281000      -4.61426000       0.01817114      -0.07079771       0.10069207
O        6.27867000       1.37281000      -4.61445000      -0.00418609      -0.09024405       0.09251608
O        3.13933000       1.37281000      -9.84882000       0.00256059      -0.15128081       0.10691881
O        6.27867000       1.37281000      -9.84900000       0.01731134      -0.14447032       0.11395893
O        0.00000000       3.36856000      -1.99680000      -0.09457064      -0.49428861      -0.06401409
O        3.13934000       3.36856000      -1.99698000      -0.08416050      -0.37484760      -0.07912980
O        0.00000000       3.36856000      -7.23136000      -0.06294219      -0.39710867       0.13487027
O        3.13934000       3.36856000      -7.23154000      -0.17113917      -0.37978495       0.10311972
O        1.56967000       4.36645000      -4.61417000       0.17635680       0.31381054      -0.15756473
O        4.70900000       4.36645000      -4.61435000       0.04116097      -1.08469050       0.77885753
O        1.56967000       4.36645000      -9.84873000       0.30794431       0.47379219      -0.05570616
O        4.70900000       4.36645000      -9.84891000       0.17964216       0.61559468       0.18219879
O        1.31724000       6.25351000      -2.00277000       1.32581507      -0.18157548       0.82384952
O        4.57216000       6.24946000      -1.86659000       0.60656901      -0.06083864      -0.50443894
O        1.22307000       6.43477000      -7.38199000       1.88541267      -1.83806126       1.14834347
O        4.40899000       6.30073000      -6.90798000       0.90827546      -0.62668049      -3.46006119
O        3.31991000       7.43850000      -4.67618000      -0.69554143      -1.54555927       1.67538628
O        0.22926000       7.36955000      -4.53457000      -1.05970983       0.01055289       0.38881075
O        3.41008000       7.43132000      -9.66155000      -0.64544647      -0.15075894      -0.98056059
O        0.25801000       7.53555000      -9.93648000      -0.54396644      -0.42332854       0.32885958
O        6.09965000       9.47477000      -1.82661000       1.12125808      -0.50833295      -1.71197220
O        3.03926000       9.36076000      -1.83496000      -0.34534032      -0.16515191      -1.65377954
O        0.18326000       9.31534000      -7.11105000      -0.64323212       0.33736068      -1.10487466
O        3.22341000       9.04294000      -7.02458000       0.37623995       1.81518269      -1.17251057
O        1.61227000      10.50903000      -4.58526000      -0.05970705      -0.31587894      -0.63229398
O        4.68400000      10.37875000      -4.66575000       0.38514494      -0.23055536      -0.14864252
O        1.56725000      10.38581000      -9.71967000      -0.06314241       0.67039981      -1.30366951
O        4.65804000      10.42676000      -9.72890000      -1.26081389       0.48654562       0.40060355
Zn       1.56967000       0.37493000      -0.00603000      -0.00190740       0.99617075      -1.39263749
Zn       4.70901000       0.37493000      -0.00622000      -0.00047386       1.00158889      -1.39368984
Zn       1.56967000       0.37493000      -5.24059000      -0.00420912       0.98142516      -1.41120940
Zn       4.70901000       0.37493000      -5.24077000       0.00230005       0.97594786      -1.40779933
Zn       3.13933000       1.37281000      -2.62340000      -0.00447849      -0.22402440       0.69792728
Zn       6.27867000       1.37281000      -2.62359000      -0.00313697      -0.17548117       0.71259016
Zn       3.13933000       1.37281000      -7.85796000      -0.00774386      -0.20977826       0.65210011
Zn       6.27867000       1.37281000      -7.85814000      -0.00205837      -0.20594152       0.65581147
Zn       0.00000000       3.36856000      -0.00594000      -0.07032098      -0.27410262      -0.22678901
Zn       3.13934000       3.36856000      -0.00613000       0.09733312      -0.36647351      -0.16595968
Zn       0.00000000       3.36856000      -5.24050000       0.13538065      -0.63590619      -0.31302738
Zn       3.13934000       3.36856000      -5.24068000      -0.09083287      -0.55493245      -0.32443479
Zn       1.56967000       4.36645000      -2.62331000      -0.19429798       0.03458777       0.13579542
Zn       4.70900000       4.36645000      -2.62350000       0.09656447       0.00148351       0.37426719
Zn       1.56967000       4.36645000      -7.85787000      -0.22559910       0.74999037       0.06745959
Zn       4.70900000       4.36645000      -7.85805000      -0.09771314       0.74879513       0.13909307
Zn       1.89361000       6.32620000     -10.42405000      -1.11080026       0.38957325       0.23270283
Zn       4.96400000       6.45201000     -10.43071000       0.20977659      -0.27985239       0.63268128
Zn       1.71063000       6.27957000      -5.29031000      -0.01585347       0.72868281      -0.15738616
Zn       4.91044000       6.13141000      -5.18367000       0.54147569       2.33190047       1.63132905
Zn       3.00846000       7.07525000      -2.55153000      -0.41449546       1.41147570      -1.28751492
Zn       6.12169000       7.38840000      -2.50713000       0.06862777       0.54735389      -0.59051882
Zn       2.99061000       7.29877000      -7.76785000      -0.51880640      -0.87467995       0.06541078
Zn       6.03787000       7.48428000      -7.88446000      -0.28102069       0.27452582      -0.31547029
Zn       6.20338000       9.77129000      -0.00131000       1.08846100      -0.85967008       0.88795009
Zn       3.10247000       9.40421000     -10.42714000       0.33362304      -0.13619487       0.29692261
Zn       0.06863000       9.38620000      -5.18015000      -0.22830344       0.04920470       0.18082385
Zn       3.09393000       9.30573000      -5.15381000       0.01716187       0.68373921       1.04936331
Zn       1.46045000      10.27866000      -2.79615000       0.18414079      -1.16793508       1.26207155
Zn       4.61896000      10.05451000      -2.85785000      -0.89343158      -0.11614579       0.23027826
Zn       2.06765000      10.13878000      -8.05530000      -1.27367964      -0.84870571       1.82300559
Zn       4.76558000      10.02184000      -7.93860000       1.05585277      -0.57837049       1.02044774
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-278.0381416 magmom=0.0004875 free_energy=-278.03964418 stress="-0.009570222802492164 0.0003942607836111049 -0.00048248699922609685 0.0003942607836111049 0.02338596080080811 -0.0017924069123952603 -0.00048248699922609685 -0.0017924069123952603 0.010750944631434733" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.01047190      -0.00949896       0.71911432
O        4.70901000       0.37493000      -1.99708000      -0.00905974      -0.00559745       0.71980812
O        1.56967000       0.37493000      -7.23145000      -0.00104999       0.01519200       0.73388950
O        4.70901000       0.37493000      -7.23163000       0.00125845       0.01697844       0.72961262
O        3.13933000       1.37281000      -4.61426000       0.01772661      -0.11265041       0.09383883
O        6.27867000       1.37281000      -4.61445000      -0.00383783      -0.13012810       0.07961568
O        3.13933000       1.37281000      -9.84882000       0.00106581      -0.16736274       0.11705578
O        6.27867000       1.37281000      -9.84900000       0.01645962      -0.16298384       0.12846963
O        0.00000000       3.36856000      -1.99680000      -0.01163161      -0.65947870      -0.02122794
O        3.13934000       3.36856000      -1.99698000      -0.01975055      -0.46056246      -0.03515948
O        0.00000000       3.36856000      -7.23136000       0.04968793      -0.34003241       0.08403554
O        3.13934000       3.36856000      -7.23154000      -0.12343459      -0.37373310       0.08048507
O        1.56967000       4.36645000      -4.61417000       0.17724605       0.34078284      -0.13593361
O        4.70900000       4.36645000      -4.61435000       0.09288171       0.06954282       0.07854684
O        1.56967000       4.36645000      -9.84873000       0.22045519       0.69784009       0.17085826
O        4.70900000       4.36645000      -9.84891000       0.19868677       0.63252448       0.04456524
O        1.43445000       6.23783000      -1.98568000      -0.09414531       0.15296237       0.90789677
O        4.73613000       6.19058000      -1.96816000      -0.62281348       0.89004261       0.57211320
O        1.46230000       6.44483000      -7.19624000      -1.12740149      -1.27169198       0.15416368
O        4.58427000       6.26906000      -7.19387000       0.38966229       0.23928847       0.16728571
O        3.32100000       7.46525000      -4.47130000      -0.07205956      -0.62874849      -0.88084301
O        0.26995000       7.28906000      -4.41034000      -1.84651898       1.25194333      -0.31993781
O        3.39346000       7.36897000      -9.82637000      -0.85486177       1.03388362       0.43051151
O        0.26030000       7.53473000      -9.94405000      -0.50544600      -0.05154545       0.48498389
O        6.13071000       9.49784000      -1.94943000       1.31542875      -0.44312928      -0.20149475
O        2.88670000       9.16106000      -2.01672000       1.01772162       0.60710053       0.74698093
O        6.25744000       9.24471000      -7.23130000       1.09268920       0.80867876       0.67532833
O        3.25966000       9.12712000      -7.10780000       0.43926260      -0.05915483       0.13269708
O        1.54890000      10.49717000      -4.71524000       0.75494554       0.33966673       0.87933459
O        4.77345000      10.32099000      -4.66644000      -0.92898362       0.08957560       0.45128008
O        1.62365000      10.53596000      -9.79711000       0.46603629      -0.16774182       0.51133028
O        4.62979000      10.40076000      -9.76880000       1.15171825       0.60823512      -0.04394609
Zn       1.56967000       0.37493000      -0.00603000      -0.00366757       1.00949701      -1.40088868
Zn       4.70901000       0.37493000      -0.00622000       0.00230990       1.01532905      -1.40220743
Zn       1.56967000       0.37493000      -5.24059000      -0.00310915       1.00532621      -1.39507744
Zn       4.70901000       0.37493000      -5.24077000       0.00191664       1.00064047      -1.39019085
Zn       3.13933000       1.37281000      -2.62340000      -0.00279947      -0.16351734       0.70404072
Zn       6.27867000       1.37281000      -2.62359000       0.00089186      -0.10112331       0.72481397
Zn       3.13933000       1.37281000      -7.85796000      -0.00630786      -0.18666275       0.65337453
Zn       6.27867000       1.37281000      -7.85814000       0.00294624      -0.19759762       0.64805390
Zn       0.00000000       3.36856000      -0.00594000      -0.07929897      -0.26834424      -0.30338254
Zn       3.13934000       3.36856000      -0.00613000       0.09691476      -0.32307700      -0.23092379
Zn       0.00000000       3.36856000      -5.24050000       0.10028404      -0.51596245      -0.24371683
Zn       3.13934000       3.36856000      -5.24068000      -0.07978766      -0.43098060      -0.27299882
Zn       1.56967000       4.36645000      -2.62331000      -0.21251579       0.00577957       0.14243887
Zn       4.70900000       4.36645000      -2.62350000       0.14534632      -0.41631150       0.15931871
Zn       1.56967000       4.36645000      -7.85787000      -0.08920971       0.50682388       0.12583056
Zn       4.70900000       4.36645000      -7.85805000      -0.02916305       0.28830491      -0.04124800
Zn       1.84889000       6.37336000     -10.41481000      -1.21967570      -0.48672583      -0.52299667
Zn       4.94949000       6.44530000     -10.39983000       0.64849623      -1.02808439      -0.42668984
Zn       1.65758000       6.33497000      -5.21454000       1.20429718      -0.34504244      -0.14737561
Zn       4.92735000       6.25368000      -5.14686000      -0.57538882       0.98204738      -0.21950854
Zn       3.01631000       7.06600000      -2.58714000       0.50751309       0.76143723      -0.28750855
Zn       6.08757000       7.45602000      -2.50224000       1.15790503      -0.39268226       0.03990826
Zn       2.94129000       7.31421000      -7.85004000       1.47978087      -0.37590289      -0.40582252
Zn       6.01909000       7.45223000      -7.88379000       0.84895764      -0.76256065      -0.34643359
Zn       0.06510000       9.74353000      -0.07591000      -0.28577766      -0.52854662       1.28602157
Zn       3.19867000       9.43575000     -10.41208000      -1.11666749      -0.86395396      -1.33193392
Zn       0.08515000       9.40199000      -5.12953000      -0.52913804      -1.08007036      -1.13391489
Zn       3.08088000       9.42517000      -5.22760000       0.66459389      -0.37911217       1.29118322
Zn       1.53664000      10.28146000      -2.80184000      -0.29762888      -0.75072059      -0.54929751
Zn       4.57957000       9.96487000      -2.81418000      -1.62286003       0.03310203      -0.79060415
Zn       2.06214000      10.10498000      -8.01878000      -3.01015723       0.45645434      -1.20589676
Zn       4.73159000      10.11903000      -7.93760000       1.10858930      -0.21796091       0.01837384
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.27618419 magmom=-0.0009301 free_energy=-277.28001802 stress="-0.010282020175637304 -0.0038729694962729047 0.00032233340150858853 -0.0038729694962729047 0.022237780652553638 -0.0006783026327380548 0.00032233340150858853 -0.0006783026327380548 0.007296804658254568" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00681999       0.00485537       0.71855964
O        4.70901000       0.37493000      -1.99708000      -0.00599906      -0.00463850       0.71976842
O        1.56967000       0.37493000      -7.23145000       0.00401889      -0.00695623       0.72988164
O        4.70901000       0.37493000      -7.23163000      -0.00142640      -0.01290251       0.73031037
O        3.13933000       1.37281000      -4.61426000       0.00280019      -0.14188557       0.11193773
O        6.27867000       1.37281000      -4.61445000       0.00330872      -0.15062200       0.11050757
O        3.13933000       1.37281000      -9.84882000       0.00225515      -0.14661488       0.09533258
O        6.27867000       1.37281000      -9.84900000       0.00914274      -0.15786156       0.09941511
O        0.00000000       3.36856000      -1.99680000      -0.01546766      -0.52116381      -0.00322099
O        3.13934000       3.36856000      -1.99698000       0.07428331      -0.40887135      -0.02106439
O        0.00000000       3.36856000      -7.23136000      -0.00527139      -0.60969608       0.07134792
O        3.13934000       3.36856000      -7.23154000       0.09814979      -0.55711400       0.04836808
O        1.56967000       4.36645000      -4.61417000      -0.02761600       0.56662419       0.35859961
O        4.70900000       4.36645000      -4.61435000       0.17787154       0.94452450      -0.13480273
O        1.56967000       4.36645000      -9.84873000       0.10609909       0.67884336       0.26544065
O        4.70900000       4.36645000      -9.84891000       0.12251367       0.59706023      -0.33247199
O        1.57473000       6.24003000      -1.79316000      -0.86967362      -0.10104462      -1.98572661
O        4.78449000       6.29030000      -1.96006000      -0.66766475      -0.24876217       0.58096965
O        1.60463000       6.17052000      -6.99557000      -0.09324692       1.25016890      -1.77816794
O        4.78248000       6.23321000      -7.57637000      -2.46690051      -0.04052265       1.80278239
O        3.27920000       7.31089000      -4.46532000      -0.60104005       0.58983388      -1.67116151
O        6.22884000       7.48044000      -4.38657000       2.26468103       0.50329934      -1.11073491
O        3.21067000       7.50976000      -9.92968000       0.70693358      -0.08221170       0.73571884
O        0.14625000       7.52152000      -9.84507000       0.29605373       0.56854533      -0.24575561
O        0.10816000       9.41740000      -2.18809000      -2.03322850       0.08559026       1.94830824
O        2.93951000       9.07005000      -2.08014000       0.44005176       0.48386678       1.50886852
O        0.01357000       9.32533000      -7.23725000       1.54445387      -0.14266679       0.51176082
O        3.35685000       9.24538000      -7.21164000      -1.20490962      -0.79992801       0.88368591
O        1.60630000      10.54307000      -4.69399000      -0.52377169      -0.01890948      -0.00858204
O        4.70941000      10.27301000      -4.57935000       0.61782152       0.36697324      -0.24635469
O        1.76945000      10.67133000      -9.83111000      -0.18287926      -0.97605295       0.02446992
O        4.79023000      10.49398000      -9.82515000       0.39007017      -0.52044807      -0.35607376
Zn       1.56967000       0.37493000      -0.00603000      -0.00395889       1.00902052      -1.38574517
Zn       4.70901000       0.37493000      -0.00622000       0.00184109       1.01039767      -1.38826891
Zn       1.56967000       0.37493000      -5.24059000      -0.00698924       1.00434792      -1.40087138
Zn       4.70901000       0.37493000      -5.24077000       0.00512772       1.00380588      -1.40160880
Zn       3.13933000       1.37281000      -2.62340000       0.00234379      -0.17735765       0.67627400
Zn       6.27867000       1.37281000      -2.62359000      -0.00217501      -0.14296415       0.68319493
Zn       3.13933000       1.37281000      -7.85796000       0.00378985      -0.12447477       0.68872232
Zn       6.27867000       1.37281000      -7.85814000      -0.00286481      -0.11545705       0.69102285
Zn       0.00000000       3.36856000      -0.00594000      -0.02075609      -0.34029975      -0.24771231
Zn       3.13934000       3.36856000      -0.00613000       0.03797243      -0.30129165      -0.22143271
Zn       0.00000000       3.36856000      -5.24050000       0.01993305      -0.38545723      -0.31012755
Zn       3.13934000       3.36856000      -5.24068000      -0.00858634      -0.31911610      -0.32818210
Zn       1.56967000       4.36645000      -2.62331000      -0.15295895       0.19421247       0.24788142
Zn       4.70900000       4.36645000      -2.62350000       0.11986372       0.09610032       0.16788340
Zn       1.56967000       4.36645000      -7.85787000      -0.06491531      -0.00959762       0.12642361
Zn       4.70900000       4.36645000      -7.85805000      -0.03338540      -0.78705028       0.01953162
Zn       1.72188000       6.40016000     -10.42591000      -0.55873108      -0.65035567       0.93050010
Zn       4.95982000       6.38092000     -10.38389000      -0.96702988      -0.59673214      -0.28667956
Zn       1.66113000       6.38559000      -5.12688000      -0.14492279      -0.28700276       0.68071800
Zn       4.91292000       6.45150000      -5.10069000      -1.60785426      -1.96813854      -1.06438609
Zn       3.04721000       7.10174000      -2.63315000       0.27905309      -0.04786018       1.12037829
Zn       6.11587000       7.51543000      -2.48685000       1.26475058      -0.75487121       0.85154900
Zn       2.95410000       7.29603000      -7.95936000       0.62822989      -0.66413794       0.46846317
Zn       6.05881000       7.40045000      -7.90807000       2.50232341       1.74105274      -0.02072401
Zn       0.22052000       9.67956000      -0.07772000      -0.58636383       0.00489134       0.36356785
Zn       3.25852000       9.43138000     -10.46221000      -0.05079217       0.39085189      -0.21401590
Zn       0.07458000       9.36748000      -5.13224000      -0.22214079       0.37220558      -0.66535639
Zn       3.10205000       9.54708000      -5.23585000       0.32050463      -0.78680262      -0.45149133
Zn       1.61546000      10.24087000      -2.83447000       0.44449979       0.28641341      -0.80750572
Zn       4.45602000       9.85996000      -2.79961000       1.35880358       0.16845192       0.07879301
Zn       1.87989000      10.07977000      -8.02371000      -1.80005152      -0.01360867      -0.49370015
Zn       4.76574000      10.22158000      -7.93914000       1.07720646       0.19951185      -1.26901197
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.46136654 magmom=7.2e-05 free_energy=-276.46331979 stress="-0.007729158133525051 -0.0008694450361561536 0.0022476078000700783 -0.0008694450361561536 0.021472862924951253 -0.00029961838399583267 0.0022476078000700783 -0.00029961838399583267 0.006944008447985463" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00416472       0.03593954       0.72834204
O        4.70901000       0.37493000      -1.99708000      -0.00396278       0.02633754       0.73025365
O        1.56967000       0.37493000      -7.23145000      -0.00391561      -0.00741399       0.72330582
O        4.70901000       0.37493000      -7.23163000       0.00578996      -0.02436464       0.72723500
O        3.13933000       1.37281000      -4.61426000      -0.00347401      -0.14246030       0.14161309
O        6.27867000       1.37281000      -4.61445000       0.00752543      -0.15566611       0.13266445
O        3.13933000       1.37281000      -9.84882000       0.00380194      -0.08893667       0.06510835
O        6.27867000       1.37281000      -9.84900000       0.00337497      -0.10490491       0.07460170
O        0.00000000       3.36856000      -1.99680000      -0.08295524      -0.38219153       0.06009400
O        3.13934000       3.36856000      -1.99698000       0.06865235      -0.30206143       0.04424343
O        0.00000000       3.36856000      -7.23136000      -0.10290884      -0.60685181       0.00441089
O        3.13934000       3.36856000      -7.23154000       0.12118961      -0.76571015       0.01562622
O        1.56967000       4.36645000      -4.61417000      -0.10845088       0.67275921       0.34526193
O        4.70900000       4.36645000      -4.61435000       0.18000375       1.11743286       0.12388748
O        1.56967000       4.36645000      -9.84873000      -0.02645316       0.81365196      -0.10003409
O        4.70900000       4.36645000      -9.84891000       0.13989137       0.28568755      -0.32994639
O        1.53192000       6.23837000      -1.92824000      -0.57593176       0.55218872      -0.37526821
O        4.70316000       6.36941000      -1.84809000       0.46425392      -0.37548157      -0.93457061
O        1.67863000       6.13414000      -7.10034000      -1.17079248       1.58752397      -0.14527156
O        4.59688000       6.27882000      -7.60415000       1.63376028       0.57159556       1.20473183
O        3.16721000       7.31505000      -4.77208000       0.86461336       1.97101977       2.04936242
O        0.00586000       7.67555000      -4.57101000       0.68596028      -3.34534831       1.28000552
O        3.12706000       7.62414000      -9.89537000       0.11629106      -1.56947614      -0.54647860
O        0.06718000       7.60142000      -9.81180000       0.14820747      -0.37648475      -0.99713044
O        0.06413000       9.38464000      -2.05901000      -0.00116231       0.73133321       0.39470864
O        3.04553000       9.05651000      -1.83174000      -1.36371985      -0.09380230      -1.81641969
O        0.31009000       9.37589000      -7.10842000      -3.24231217      -1.11396012       0.57382672
O        3.29612000       9.21507000      -7.15041000       0.44584593       0.98740002      -1.10823048
O        1.59226000      10.60394000      -4.66142000      -0.15324963      -0.14712931      -0.40587185
O        4.74075000      10.30758000      -4.51131000       0.40573529       0.28150171      -0.04831641
O        1.90563000      10.61607000      -9.84182000      -0.25712781      -0.35967815       0.17195736
O        5.05691000      10.50909000      -9.92746000      -1.18568392      -0.36056729       0.96844240
Zn       1.56967000       0.37493000      -0.00603000      -0.00451125       0.99427068      -1.38646728
Zn       4.70901000       0.37493000      -0.00622000       0.00285130       0.99163900      -1.38981910
Zn       1.56967000       0.37493000      -5.24059000      -0.00423279       0.99688448      -1.41740401
Zn       4.70901000       0.37493000      -5.24077000       0.00286830       0.99867924      -1.42070292
Zn       3.13933000       1.37281000      -2.62340000       0.00470995      -0.23331507       0.64086535
Zn       6.27867000       1.37281000      -2.62359000      -0.00629208      -0.20824627       0.64657800
Zn       3.13933000       1.37281000      -7.85796000       0.00654705      -0.07932351       0.74941884
Zn       6.27867000       1.37281000      -7.85814000      -0.00718699      -0.11583018       0.73196747
Zn       0.00000000       3.36856000      -0.00594000       0.04443827      -0.53944140      -0.24490235
Zn       3.13934000       3.36856000      -0.00613000      -0.02970459      -0.40512666      -0.23686104
Zn       0.00000000       3.36856000      -5.24050000      -0.01910818      -0.29999062      -0.32893113
Zn       3.13934000       3.36856000      -5.24068000       0.02505397      -0.24475300      -0.40709535
Zn       1.56967000       4.36645000      -2.62331000      -0.12739507      -0.16086486       0.04174653
Zn       4.70900000       4.36645000      -2.62350000       0.09523695       0.21689627       0.04995751
Zn       1.56967000       4.36645000      -7.85787000      -0.03136619      -0.16073630       0.21449757
Zn       4.70900000       4.36645000      -7.85805000      -0.01302078      -0.18148339       0.38143643
Zn       1.54947000       6.39511000     -10.40293000       0.66695509      -0.10975051      -0.03175595
Zn       4.92395000       6.27834000     -10.37816000      -0.94325293       0.58394773       0.58381092
Zn       1.64326000       6.41287000      -5.01184000      -2.11051288      -1.66664138      -1.53063960
Zn       4.82382000       6.57530000      -5.10692000       0.25911962      -1.64595848      -1.08734872
Zn       3.09854000       7.14459000      -2.63000000      -0.05234578       0.15888901      -0.16678855
Zn       6.21629000       7.53165000      -2.42959000       0.49017591      -1.26413359      -0.30454433
Zn       3.00955000       7.24435000      -8.05245000      -0.24692148       0.48886097       1.29454493
Zn       6.22090000       7.40817000      -7.92574000       0.26520769      -0.52309440       1.41063105
Zn       0.35878000       9.60598000      -0.05806000      -0.31316115       0.07322063      -0.19395004
Zn       3.31723000       9.44720000      -0.05886000       1.07915935       1.18732865       2.40467597
Zn       0.05177000       9.36359000      -5.18181000       0.23326880       2.86136758      -0.42213606
Zn       3.14259000       9.63680000      -5.26556000      -0.21204474      -0.39581346      -0.92966109
Zn       1.70854000      10.19642000      -2.90360000      -0.85519579      -0.75604607       1.08231913
Zn       4.39704000       9.76193000      -2.79486000       2.34006836       0.80407620      -0.44288551
Zn       1.57896000      10.06527000      -8.07591000       2.87649312       0.84792779      -1.50715537
Zn       4.85700000      10.33363000      -8.00577000      -0.43286228      -1.52532120      -0.53554589
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.15190818 magmom=0.0001466 free_energy=-277.15202662 stress="-0.007389607803719115 0.006105166504748938 0.0006732086437894925 0.006105166504748938 0.025221363091556603 -0.0007542357779485081 0.0006732086437894925 -0.0007542357779485081 0.007015535755594518" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00761074       0.01746440       0.75167991
O        4.70901000       0.37493000      -1.99708000      -0.00876410       0.01573600       0.74941828
O        1.56967000       0.37493000      -7.23145000       0.00258345       0.03114573       0.69943640
O        4.70901000       0.37493000      -7.23163000      -0.00316003       0.03295763       0.70036901
O        3.13933000       1.37281000      -4.61426000      -0.01409731      -0.17893659       0.11105033
O        6.27867000       1.37281000      -4.61445000       0.01781031      -0.17477499       0.10648176
O        3.13933000       1.37281000      -9.84882000       0.01061125      -0.03714114       0.09850295
O        6.27867000       1.37281000      -9.84900000      -0.00929267      -0.07288731       0.10256584
O        0.00000000       3.36856000      -1.99680000      -0.04652773      -0.48772867       0.17519468
O        3.13934000       3.36856000      -1.99698000      -0.04346399      -0.33856846       0.14726247
O        0.00000000       3.36856000      -7.23136000      -0.00132191      -0.37377094      -0.08023581
O        3.13934000       3.36856000      -7.23154000      -0.02080596      -0.33882385      -0.11217931
O        1.56967000       4.36645000      -4.61417000       0.18196174       0.37110955      -0.11368058
O        4.70900000       4.36645000      -4.61435000      -0.03082383       0.77918481       0.01266270
O        1.56967000       4.36645000      -9.84873000      -0.12448255       0.78208343      -0.10850354
O        4.70900000       4.36645000      -9.84891000       0.08355987      -0.19721797       0.22365990
O        1.41393000       6.30422000      -2.18595000       1.98415900      -1.26447307       1.23761913
O        4.70566000       6.35323000      -1.90025000       0.36480122      -0.55015245      -0.24865158
O        1.51817000       6.39527000      -7.25670000       1.11290815      -1.68447982       0.81504455
O        4.69848000       6.42462000      -7.33850000       0.39885355      -0.67746492       0.48133914
O        3.15536000       7.65682000      -4.68273000       0.06619482      -0.89539536       0.77515120
O        0.18691000       7.39504000      -4.52982000      -3.06620298       1.94313876       0.63537925
O        3.09775000       7.42549000      -9.97258000       0.46821526      -0.36488699      -0.42694978
O        0.01660000       7.60428000      -9.95062000      -0.42235188      -0.61162593       0.64637005
O        6.23945000       9.46762000      -1.86791000       0.16784078      -0.60756224      -1.72251036
O        2.88638000       9.04539000      -1.87580000       0.89279313       0.59114691       0.06568913
O        0.10269000       9.26717000      -7.04228000      -0.25896455       0.46505919      -2.47930946
O        3.28443000       9.38318000      -7.29850000      -0.12425479       0.63194366      -0.42132273
O        1.55185000      10.63126000      -4.68904000       0.52973935      -0.32876907       0.24159124
O        4.84890000      10.40551000      -4.46315000      -1.06593240      -0.07418206      -0.39010988
O        1.96242000      10.49842000      -9.82723000      -0.36920898       0.71400697      -0.43216224
O        5.09086000      10.43861000      -9.87444000      -0.31356539       0.01323921      -1.05384309
Zn       1.56967000       0.37493000      -0.00603000      -0.01013603       0.97654487      -1.42204953
Zn       4.70901000       0.37493000      -0.00622000       0.00893854       0.97034582      -1.42235543
Zn       1.56967000       0.37493000      -5.24059000       0.00001198       0.99742490      -1.38388847
Zn       4.70901000       0.37493000      -5.24077000      -0.00164255       1.00865934      -1.38448073
Zn       3.13933000       1.37281000      -2.62340000       0.00275180      -0.20835918       0.64194676
Zn       6.27867000       1.37281000      -2.62359000      -0.00641250      -0.16953402       0.66092433
Zn       3.13933000       1.37281000      -7.85796000      -0.00296082      -0.21701174       0.71667570
Zn       6.27867000       1.37281000      -7.85814000       0.00128719      -0.20162159       0.71268340
Zn       0.00000000       3.36856000      -0.00594000       0.12206612      -0.64894315      -0.37928760
Zn       3.13934000       3.36856000      -0.00613000      -0.11731782      -0.48142224      -0.36843200
Zn       0.00000000       3.36856000      -5.24050000      -0.16553282      -0.20421732      -0.17254316
Zn       3.13934000       3.36856000      -5.24068000       0.15374086      -0.21156947      -0.15951725
Zn       1.56967000       4.36645000      -2.62331000      -0.14519131       0.09326026       0.12013954
Zn       4.70900000       4.36645000      -2.62350000       0.13026388       0.57634698      -0.07755227
Zn       1.56967000       4.36645000      -7.85787000      -0.05920650       0.59456298       0.42062813
Zn       4.70900000       4.36645000      -7.85805000       0.04060924       0.73287859       0.63234272
Zn       1.41658000       6.38013000     -10.37394000       1.28124926      -0.50347156      -0.82854742
Zn       4.83265000       6.21097000     -10.35087000      -0.83883294       1.59229167      -0.46591844
Zn       1.55108000       6.36055000      -4.97553000       2.18685820      -1.24197151      -1.45993378
Zn       4.73570000       6.60170000      -5.17761000       0.18199081      -0.37300030      -0.72628190
Zn       3.14458000       7.19360000      -2.63372000      -0.42220590      -0.07484159      -0.25666584
Zn       0.05686000       7.49306000      -2.38804000      -1.54590793       1.09443905      -0.66087586
Zn       3.05927000       7.22000000      -8.07691000       0.74030430       0.95465009       1.04086956
Zn       0.12140000       7.40118000      -7.87645000      -1.89325132       0.53136062      -0.30192014
Zn       0.47070000       9.53903000      -0.04418000      -1.07351269       0.07702709      -0.21346512
Zn       3.43491000       9.51391000      -0.01412000       0.92284816      -0.68400041       0.47069443
Zn       0.03938000       9.47485000      -5.22725000       0.37691203      -0.14041854       1.70912005
Zn       3.17382000       9.69836000      -5.34568000       0.18355213      -0.11171641      -0.58286952
Zn       1.75612000      10.11867000      -2.92754000      -1.63504323      -0.03379991      -0.03288206
Zn       4.46928000       9.70796000      -2.80812000       1.05605576       0.25722529       0.56025006
Zn       1.39827000      10.07350000      -8.17086000       1.51877428      -0.51175201       1.76318557
Zn       4.92463000      10.36196000      -8.09354000      -1.35748174      -1.56874103       1.66299673
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.46145961 magmom=0.0008426 free_energy=-276.46249405 stress="-0.009750538965048416 0.0020349445046651876 -0.0018581670967795464 0.0020349445046651876 0.021861471273067777 -0.0004891133036311 -0.0018581670967795464 -0.0004891133036311 0.009249974252276895" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00444620      -0.01160966       0.75492433
O        4.70901000       0.37493000      -1.99708000      -0.00313241      -0.01420574       0.75293104
O        1.56967000       0.37493000      -7.23145000       0.00510773       0.04581219       0.69225132
O        4.70901000       0.37493000      -7.23163000      -0.00268336       0.04742005       0.69678073
O        3.13933000       1.37281000      -4.61426000      -0.03804784      -0.18263559       0.07239360
O        6.27867000       1.37281000      -4.61445000       0.03668921      -0.17190699       0.07284484
O        3.13933000       1.37281000      -9.84882000       0.00784045      -0.03941790       0.13491117
O        6.27867000       1.37281000      -9.84900000      -0.01158993      -0.07825627       0.13291505
O        0.00000000       3.36856000      -1.99680000       0.07354520      -0.68773401       0.18409727
O        3.13934000       3.36856000      -1.99698000      -0.01771061      -0.61079278       0.17673535
O        0.00000000       3.36856000      -7.23136000       0.04706172      -0.29196925      -0.11199570
O        3.13934000       3.36856000      -7.23154000       0.03551989      -0.19793945      -0.13832897
O        1.56967000       4.36645000      -4.61417000       0.12760157       0.04992896      -0.20433898
O        4.70900000       4.36645000      -4.61435000      -0.17837322       0.41439036      -0.16965572
O        1.56967000       4.36645000      -9.84873000      -0.21678360       0.59421813       0.07780373
O        4.70900000       4.36645000      -9.84891000       0.14319979      -0.25037168       0.54401266
O        1.61050000       6.20686000      -2.17442000      -0.52629676       0.83808880       1.25983276
O        4.78676000       6.24424000      -2.00446000       0.00403722       0.50285603       0.61915025
O        1.61705000       6.31381000      -7.21519000       0.62018637       0.00439352       0.41026496
O        4.90811000       6.41530000      -7.05403000      -1.02308752      -0.43958419      -3.13137718
O        3.16438000       7.83464000      -4.45838000      -0.22777957      -1.24418879      -1.81144747
O        6.19650000       7.37746000      -4.38831000       1.22215801       0.68934915      -0.80217501
O        3.13520000       7.17217000     -10.09398000      -1.07988898       1.52017460       1.71436340
O        6.18526000       7.49366000      -9.96332000       0.53502165       0.23135662       0.84370933
O        6.23242000       9.43544000      -1.97705000       1.67637916      -0.48632824       0.30272954
O        2.93351000       9.11711000      -1.94153000       1.17448551       0.32167924       1.50184747
O        6.11271000       9.23716000      -7.32035000       2.32938857      -0.10739480       2.09122286
O        3.22501000       9.66010000      -7.50948000      -1.14019009      -0.84516887       1.11980972
O        1.60606000      10.59553000      -4.69978000      -0.15699535      -0.11095580      -0.58057377
O        4.75009000      10.48237000      -4.50857000      -0.03082663      -0.31302108      -0.37231589
O        1.94115000      10.51581000      -9.88792000       0.00842891      -0.08004562      -0.17294726
O        5.08077000      10.40001000      -9.97346000       1.72759770       0.86434972       0.29600568
Zn       1.56967000       0.37493000      -0.00603000      -0.00971134       0.97778944      -1.44581493
Zn       4.70901000       0.37493000      -0.00622000       0.00909971       0.97286982      -1.44504179
Zn       1.56967000       0.37493000      -5.24059000       0.00290849       0.99748202      -1.35784454
Zn       4.70901000       0.37493000      -5.24077000      -0.00398330       1.02284873      -1.36269767
Zn       3.13933000       1.37281000      -2.62340000       0.00862457      -0.11504995       0.68812816
Zn       6.27867000       1.37281000      -2.62359000      -0.00716201      -0.10284615       0.69976872
Zn       3.13933000       1.37281000      -7.85796000       0.00078496      -0.26886062       0.67577370
Zn       6.27867000       1.37281000      -7.85814000       0.00181698      -0.23806266       0.67634703
Zn       0.00000000       3.36856000      -0.00594000       0.09757235      -0.63623121      -0.46768302
Zn       3.13934000       3.36856000      -0.00613000      -0.11823764      -0.49469189      -0.48973493
Zn       0.00000000       3.36856000      -5.24050000      -0.38472647      -0.24513119      -0.10878037
Zn       3.13934000       3.36856000      -5.24068000       0.37525239      -0.28027996      -0.06515683
Zn       1.56967000       4.36645000      -2.62331000      -0.12009782      -0.60916350       0.19260516
Zn       4.70900000       4.36645000      -2.62350000       0.11266145       0.35785670      -0.22779403
Zn       1.56967000       4.36645000      -7.85787000      -0.04352502       0.08777370       0.19630210
Zn       4.70900000       4.36645000      -7.85805000       0.14213195       0.41775663       0.60058269
Zn       1.36232000       6.33759000     -10.39266000       1.11609548      -0.77817167      -1.02344266
Zn       4.70588000       6.22365000     -10.35160000       0.62791309      -0.05924233      -1.49998183
Zn       1.53259000       6.26862000      -5.01149000      -0.19547218       1.39116614      -0.15640291
Zn       4.66150000       6.59986000      -5.26743000      -0.58459316       0.02419644       2.18520221
Zn       3.17208000       7.23314000      -2.64445000       0.56881880      -0.46403910       0.70657748
Zn       0.10494000       7.48715000      -2.38341000      -0.50135824      -0.99315059      -0.52676085
Zn       3.13624000       7.24851000      -8.04616000       0.89969195       0.18031256       0.20023134
Zn       0.18498000       7.42003000      -7.84575000      -0.99861515      -0.82080297      -0.37971043
Zn       0.51448000       9.47713000      -0.05375000      -1.49912681      -0.14545424      -1.07250837
Zn       3.57895000       9.54644000     -10.40242000      -2.27153177      -1.13774173      -1.16601890
Zn       0.04251000       9.57979000      -5.19918000      -0.31446773      -0.47258956       0.06708488
Zn       3.21146000       9.74700000      -5.45305000       0.02569749      -0.22969701      -0.24325383
Zn       1.70665000      10.04693000      -2.95072000      -1.07692939       0.13113449       0.04012927
Zn       4.59059000       9.67506000      -2.79931000      -0.61573543       0.62102438      -0.63315546
Zn       1.32932000      10.06514000      -8.18939000       1.76585399       0.10175598       0.74770461
Zn       4.91282000      10.31319000      -8.11293000      -2.13495912       0.84674865      -0.96103510
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.87977943 magmom=0.0001489 free_energy=-276.88080288 stress="-0.007064240897703656 -0.0017686424163305332 0.00031180630369612747 -0.0017686424163305332 0.023629418684874125 -0.0028304419008034504 0.00031180630369612747 -0.0028304419008034504 0.009092889011653216" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00276449       0.01757655       0.73392415
O        4.70901000       0.37493000      -1.99708000       0.00311040       0.01680477       0.73219569
O        1.56967000       0.37493000      -7.23145000      -0.00421674       0.02432698       0.71804056
O        4.70901000       0.37493000      -7.23163000       0.01269552       0.00415649       0.72245722
O        3.13933000       1.37281000      -4.61426000      -0.03681012      -0.15386712       0.11000295
O        6.27867000       1.37281000      -4.61445000       0.03087280      -0.11654745       0.10284203
O        3.13933000       1.37281000      -9.84882000      -0.00097519      -0.09479668       0.09469557
O        6.27867000       1.37281000      -9.84900000      -0.00676949      -0.10704969       0.10594525
O        0.00000000       3.36856000      -1.99680000       0.13080078      -0.49663697       0.08183051
O        3.13934000       3.36856000      -1.99698000       0.04887635      -0.49047436       0.07744210
O        0.00000000       3.36856000      -7.23136000       0.08819298      -0.38179803      -0.02328476
O        3.13934000       3.36856000      -7.23154000       0.17836700      -0.63808080      -0.03868381
O        1.56967000       4.36645000      -4.61417000      -0.08793656       0.00083734       0.45257823
O        4.70900000       4.36645000      -4.61435000      -0.15581466       0.71472783      -0.11219730
O        1.56967000       4.36645000      -9.84873000      -0.21025551       0.05657502       0.21887706
O        4.70900000       4.36645000      -9.84891000       0.00662038      -0.00863275       0.13440165
O        1.76289000       6.21664000      -1.87857000      -0.86489680       0.37687693      -1.09290975
O        4.87223000       6.23710000      -1.97689000      -0.39707880       0.54233562       0.39065171
O        1.96375000       6.14162000      -7.02509000      -1.33055779       1.19586652      -0.40568359
O        4.88461000       6.31743000      -7.29931000      -0.16897339       0.39194111       0.69228817
O        3.11341000       7.70893000      -4.56868000      -0.70742703      -0.84615609       0.00260936
O        6.08315000       7.56203000      -4.40585000       1.18180804      -0.38486314      -0.74949955
O        2.99842000       7.22692000      -9.86129000       0.53650359       0.87146250      -0.11836046
O        6.17637000       7.41191000      -9.79655000       0.45753198       0.11433948      -0.56884689
O        0.23427000       9.30021000      -2.06965000      -1.74528360      -0.19204370       1.21272386
O        3.24406000       9.23952000      -1.72661000      -0.70315313      -0.58154214      -2.00133207
O        6.24206000       9.26303000      -7.23140000      -0.66729166       0.42328835       0.75122147
O        3.01988000       9.77615000      -7.48798000       2.54250088      -0.91804451       0.72733140
O        1.64996000      10.53128000      -4.79282000       0.09360017       0.10443057       0.83602989
O        4.65156000      10.49700000      -4.60537000       1.08839284      -0.25505139       1.05937796
O        1.92111000      10.52472000      -9.99197000       0.21626752      -0.75984471       0.86533458
O        5.31285000      10.51112000     -10.05046000      -1.72079163      -0.14494470       1.46836105
Zn       1.56967000       0.37493000      -0.00603000      -0.00060103       0.98973787      -1.41027110
Zn       4.70901000       0.37493000      -0.00622000       0.00146514       0.98732882      -1.40956778
Zn       1.56967000       0.37493000      -5.24059000       0.00584509       0.98688228      -1.39744320
Zn       4.70901000       0.37493000      -5.24077000      -0.00527876       1.00815451      -1.40391055
Zn       3.13933000       1.37281000      -2.62340000       0.00973233      -0.17623675       0.67626605
Zn       6.27867000       1.37281000      -2.62359000      -0.00259079      -0.17607310       0.68195335
Zn       3.13933000       1.37281000      -7.85796000       0.01006542      -0.14241030       0.71368556
Zn       6.27867000       1.37281000      -7.85814000      -0.00007874      -0.20042257       0.69086253
Zn       0.00000000       3.36856000      -0.00594000       0.00515073      -0.57006443      -0.30225361
Zn       3.13934000       3.36856000      -0.00613000      -0.03814504      -0.49828696      -0.31213046
Zn       0.00000000       3.36856000      -5.24050000      -0.35169589      -0.35123678      -0.23899984
Zn       3.13934000       3.36856000      -5.24068000       0.34278831      -0.34429942      -0.30747009
Zn       1.56967000       4.36645000      -2.62331000      -0.03453773      -0.08557787       0.25019702
Zn       4.70900000       4.36645000      -2.62350000       0.08106197       0.03840212      -0.24556095
Zn       1.56967000       4.36645000      -7.85787000       0.07549267       0.11517378       0.18833781
Zn       4.70900000       4.36645000      -7.85805000      -0.01144854       0.16759571       0.33047618
Zn       1.37092000       6.25111000      -0.00010000       0.27242110       0.14804763       0.65446042
Zn       4.59889000       6.24891000     -10.43586000       0.22621261       0.31368996      -0.28392245
Zn       1.52248000       6.24159000      -5.06993000      -0.08670067       1.67504505      -0.22878537
Zn       4.56136000       6.59373000      -5.27325000       0.61237215      -0.51956048      -0.06838617
Zn       3.22875000       7.25482000      -2.62276000       0.33241450       0.33220927       0.12795446
Zn       0.11551000       7.42960000      -2.41290000       0.09417722      -1.82806433      -0.75665357
Zn       3.26771000       7.28956000      -7.99483000      -0.10861872      -0.34933992       0.69538709
Zn       0.16584000       7.41235000      -7.84721000       0.13196167      -1.07734259       0.28653649
Zn       0.48140000       9.40271000      -0.11913000       0.13457332      -0.31859974       0.08390529
Zn       3.62886000       9.52767000     -10.37032000      -0.79683157       0.49389234       0.33771579
Zn       0.02964000       9.65872000      -5.16374000      -0.61034097      -0.78750663      -0.58147691
Zn       3.24710000       9.78059000      -5.58364000      -0.63360709      -0.51853109       0.42710943
Zn       1.60077000       9.98525000      -2.98254000       2.58643344       0.77287419      -0.92424763
Zn       4.69930000       9.67701000      -2.82116000       0.07624818       0.86788379      -1.00349631
Zn       1.35315000      10.06324000      -8.16730000       0.07974313       1.05365805      -1.76221629
Zn       4.78709000      10.28152000      -8.16074000      -0.20835705      -0.29219422      -0.68841943
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-275.3421179 magmom=0.0003278 free_energy=-275.34226689 stress="-0.007776166646208498 -0.0005167056173785857 0.003800792666016663 -0.0005167056173785857 0.023696074032738754 0.0007671719672118686 0.003800792666016663 0.0007671719672118686 -0.005441731084333646" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00179732       0.05053415       0.73017212
O        4.70901000       0.37493000      -1.99708000       0.00376358       0.04831997       0.73028927
O        1.56967000       0.37493000      -7.23145000      -0.00873194       0.01020271       0.71424566
O        4.70901000       0.37493000      -7.23163000       0.01636752       0.00206297       0.71621494
O        3.13933000       1.37281000      -4.61426000      -0.01550633      -0.15789624       0.14636377
O        6.27867000       1.37281000      -4.61445000       0.00625115      -0.15321757       0.13761542
O        3.13933000       1.37281000      -9.84882000      -0.01739401      -0.09448521       0.06002931
O        6.27867000       1.37281000      -9.84900000       0.00550580      -0.08625976       0.07186200
O        0.00000000       3.36856000      -1.99680000       0.08778172      -0.22089845       0.09980302
O        3.13934000       3.36856000      -1.99698000       0.04593222      -0.25044128       0.09211076
O        0.00000000       3.36856000      -7.23136000       0.11097990      -0.41742317      -0.04780252
O        3.13934000       3.36856000      -7.23154000       0.16055511      -0.71696250      -0.05557148
O        1.56967000       4.36645000      -4.61417000      -0.23629281       0.11015339       0.53534061
O        4.70900000       4.36645000      -4.61435000      -0.08574438       0.88949104       0.06503240
O        1.56967000       4.36645000      -9.84873000      -0.03164917      -0.36770999       0.29529044
O        4.70900000       4.36645000      -9.84891000      -0.19877276       0.33687185      -0.29720604
O        1.75006000       6.33612000      -1.85501000      -0.01414058      -0.68745476      -1.61336966
O        4.86822000       6.33266000      -1.88572000      -0.45979043      -0.85484439      -1.27140334
O        2.03554000       6.20311000      -6.95088000      -1.53599798      -0.04750842      -2.15053953
O        4.85205000       6.26420000      -7.49227000       1.19003548      -0.12745604       2.10486399
O        2.92358000       7.41258000      -4.70314000       1.52397101       1.39272628       2.02800436
O        6.23173000       7.66063000      -4.58211000      -0.49641465      -1.58839972       0.42553545
O        2.89132000       7.52202000      -9.66657000       1.10619763      -0.44463341      -1.87059300
O        6.27621000       7.35932000      -9.74563000      -0.36206050       0.13727646      -1.16393705
O        0.27786000       9.12272000      -1.97042000      -0.45117601       0.68060440      -1.75700257
O        3.42840000       9.26276000      -1.83503000      -1.54559351      -0.82645741      -0.05383700
O        0.08292000       9.34349000      -6.99501000      -0.02459002      -0.26628434      -2.71744123
O        3.18933000       9.68249000      -7.40907000      -1.15874475      -1.25903227      -1.23089603
O        1.71648000      10.49102000      -4.74537000       0.16828929       0.46816511      -0.32428549
O        4.71967000      10.46582000      -4.52515000      -0.95753759       0.77872938      -0.96901813
O        1.93374000      10.37948000      -9.93541000      -0.14975252       0.11671261      -0.48240700
O        5.29346000      10.60251000      -9.84923000       0.15319983      -0.60884741      -1.42245910
Zn       1.56967000       0.37493000      -0.00603000       0.00673694       0.98072401      -1.38580666
Zn       4.70901000       0.37493000      -0.00622000      -0.00717995       0.98702094      -1.38681807
Zn       1.56967000       0.37493000      -5.24059000       0.00257024       0.99108676      -1.41417987
Zn       4.70901000       0.37493000      -5.24077000      -0.00320948       0.99791426      -1.41627793
Zn       3.13933000       1.37281000      -2.62340000       0.00413890      -0.25932894       0.62049825
Zn       6.27867000       1.37281000      -2.62359000       0.00069224      -0.26616821       0.61862407
Zn       3.13933000       1.37281000      -7.85796000       0.01080205      -0.10800529       0.74681995
Zn       6.27867000       1.37281000      -7.85814000      -0.00210532      -0.18727568       0.72555183
Zn       0.00000000       3.36856000      -0.00594000      -0.16810444      -0.58827611      -0.20310614
Zn       3.13934000       3.36856000      -0.00613000       0.12415027      -0.59136296      -0.19112549
Zn       0.00000000       3.36856000      -5.24050000      -0.11626994      -0.28524606      -0.23518424
Zn       3.13934000       3.36856000      -5.24068000       0.10229297      -0.25294350      -0.33840949
Zn       1.56967000       4.36645000      -2.62331000       0.09906630       0.21983896      -0.02879277
Zn       4.70900000       4.36645000      -2.62350000       0.06167833       0.14444672      -0.21053791
Zn       1.56967000       4.36645000      -7.85787000       0.27471918       0.68344358       0.60296170
Zn       4.70900000       4.36645000      -7.85805000      -0.11042038      -0.25993504       0.15342345
Zn       1.39926000       6.16504000      -0.03114000       0.25690505       1.35941356       1.61281743
Zn       4.50332000       6.28981000      -0.06953000       0.00817990       0.72632088       2.45823810
Zn       1.49649000       6.30603000      -5.14199000      -1.54970433       0.02406992       0.27819870
Zn       4.48727000       6.55770000      -5.26665000       1.67779592      -0.58600692      -0.35008503
Zn       3.30932000       7.29557000      -2.58805000      -0.60456909       0.79499309      -0.66781403
Zn       0.13420000       7.26753000      -2.49579000       0.39943343      -0.16488646      -1.45250860
Zn       3.40490000       7.32202000      -7.89263000      -1.64406758       0.44617071       0.35330352
Zn       0.15336000       7.34342000      -7.82684000       0.88468488       0.34998290       0.76673841
Zn       0.43740000       9.30937000      -0.17831000      -0.03936719       0.40984789       2.55723264
Zn       3.62049000       9.51891000     -10.33471000      -0.65263732      -0.34820502      -1.07100218
Zn       6.26971000       9.69990000      -5.15381000       1.01367724      -0.76064099      -0.53315520
Zn       3.26120000       9.79272000      -5.67164000      -0.00023244       0.26752217       3.78018160
Zn       1.60614000       9.94716000      -3.05083000       1.19524518      -0.48711660       1.46719684
Zn       4.82019000       9.72870000      -2.90019000       0.61422173       0.14309601       0.75903342
Zn       1.40171000      10.10737000      -8.21660000      -0.64797283      -0.42787494       0.89120862
Zn       4.62760000      10.24475000      -8.25549000       1.98170654       0.20174238       0.96777071
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.94686256 magmom=-6.1e-06 free_energy=-276.94743762 stress="-0.009375286329231151 0.0031031022269676603 0.0011404357898367357 0.0031031022269676603 0.019110561621297126 -0.0012128783773100481 0.0011404357898367357 -0.0012128783773100481 0.007258797606341905" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00548354       0.00717945       0.75849550
O        4.70901000       0.37493000      -1.99708000       0.00787572       0.00714556       0.75775112
O        1.56967000       0.37493000      -7.23145000       0.00399400       0.01827955       0.69293880
O        4.70901000       0.37493000      -7.23163000       0.00089941       0.02603634       0.69153699
O        3.13933000       1.37281000      -4.61426000      -0.00649671      -0.21278635       0.10464350
O        6.27867000       1.37281000      -4.61445000      -0.00096182      -0.20483608       0.11331185
O        3.13933000       1.37281000      -9.84882000      -0.02388103      -0.08428425       0.10554471
O        6.27867000       1.37281000      -9.84900000       0.01592320      -0.04987223       0.09657215
O        0.00000000       3.36856000      -1.99680000       0.10620860      -0.41081397       0.18586773
O        3.13934000       3.36856000      -1.99698000       0.01395569      -0.51133379       0.19739505
O        0.00000000       3.36856000      -7.23136000       0.15829845      -0.45161367      -0.16337560
O        3.13934000       3.36856000      -7.23154000       0.06267293      -0.36370606      -0.14382167
O        1.56967000       4.36645000      -4.61417000      -0.19919122       0.40671345      -0.26246824
O        4.70900000       4.36645000      -4.61435000      -0.06770687       0.62592439      -0.10950183
O        1.56967000       4.36645000      -9.84873000       0.13848116      -0.36826774       0.15715770
O        4.70900000       4.36645000      -9.84891000      -0.28269524       0.78786004      -0.09794389
O        1.74988000       6.29402000      -2.19521000       0.47590178      -1.04672655       1.95306325
O        4.77835000       6.25792000      -2.00520000       0.60644441      -0.50729239       0.43549163
O        1.75481000       6.31158000      -7.28543000       0.83034022      -0.16897004       0.40592864
O        4.99460000       6.22108000      -7.22834000      -1.35919560       0.34704534       0.38770540
O        3.00498000       7.33531000      -4.46540000       0.30605478       0.33127233      -1.68991801
O        6.27623000       7.46607000      -4.70249000      -1.71203619       0.85302623       0.52589347
O        3.04934000       7.70151000      -9.85579000       0.71863194      -2.45448896       0.43395350
O        0.02435000       7.33754000      -9.93161000      -0.62882822       0.08701763       0.51373142
O        0.15574000       9.05331000      -2.10433000       1.13617084       0.24218761       0.33911707
O        3.31040000       9.15974000      -2.05824000      -0.02340918       1.98043225       0.62021537
O        0.14227000       9.38684000      -7.21468000      -1.61846534      -0.54463972       0.69896972
O        3.20112000       9.27438000      -7.45062000      -0.06638894       0.75964765       0.99306433
O        1.78677000      10.56304000      -4.75167000      -1.66834037       0.06803275      -0.18596773
O        4.65890000      10.58259000      -4.61286000       1.07854299       0.05457452       0.04386744
O        1.91088000      10.25099000      -9.97071000      -0.49176536       1.10430733      -0.45337077
O        5.25531000      10.58259000      -9.92724000      -0.37270836      -0.53456585      -0.78834036
Zn       1.56967000       0.37493000      -0.00603000       0.00863055       0.97264022      -1.42567856
Zn       4.70901000       0.37493000      -0.00622000      -0.00850953       0.98599092      -1.42681101
Zn       1.56967000       0.37493000      -5.24059000      -0.00181456       1.01822871      -1.37458958
Zn       4.70901000       0.37493000      -5.24077000       0.00147191       1.01970926      -1.37432041
Zn       3.13933000       1.37281000      -2.62340000       0.00168097      -0.15613743       0.65012865
Zn       6.27867000       1.37281000      -2.62359000       0.00248428      -0.19193183       0.63266461
Zn       3.13933000       1.37281000      -7.85796000       0.00706118      -0.20821593       0.71411505
Zn       6.27867000       1.37281000      -7.85814000       0.00004208      -0.19217261       0.72881240
Zn       0.00000000       3.36856000      -0.00594000      -0.28080517      -0.60928434      -0.37909647
Zn       3.13934000       3.36856000      -0.00613000       0.23641063      -0.67205774      -0.38643808
Zn       0.00000000       3.36856000      -5.24050000      -0.04980315      -0.21465238      -0.11760449
Zn       3.13934000       3.36856000      -5.24068000       0.02726507      -0.19781366      -0.08849169
Zn       1.56967000       4.36645000      -2.62331000       0.18972733      -0.01529401      -0.22373229
Zn       4.70900000       4.36645000      -2.62350000      -0.10485154      -0.05496998      -0.24751904
Zn       1.56967000       4.36645000      -7.85787000       0.07288835       0.20064686       0.51714049
Zn       4.70900000       4.36645000      -7.85805000       0.00925508      -0.25865225       0.02674298
Zn       1.44500000       6.14824000     -10.44238000       0.41690112       1.54878655      -0.75610005
Zn       4.40297000       6.37720000      -0.06212000       0.93574904       0.20461105       0.60281418
Zn       1.40327000       6.38674000      -5.21760000       1.59743480      -1.00045294      -0.35401987
Zn       4.49992000       6.48038000      -5.27798000       0.86879074      -0.52404935       0.46862328
Zn       3.36347000       7.37909000      -2.58808000      -0.79325931      -0.79704952      -0.23998488
Zn       0.16426000       7.07370000      -2.67018000      -1.13472502       0.86940673      -0.65128797
Zn       3.47213000       7.37419000      -7.75594000      -1.05932040      -0.78008027      -0.97395780
Zn       0.19300000       7.28422000      -7.76914000       0.20931494       1.29820719      -1.03746009
Zn       0.38617000       9.22085000      -0.12576000      -0.39378139      -0.03399726       0.04057610
Zn       3.57781000       9.49434000     -10.35335000       0.29151240      -0.05775701      -2.25516820
Zn       6.27748000       9.69634000      -5.18721000       0.94491364      -0.40616808      -1.32228483
Zn       3.27419000       9.80938000      -5.59241000      -0.29618390      -0.69399261       0.01715904
Zn       1.70492000       9.88479000      -3.05758000       0.81317959      -0.70796896       1.29724991
Zn       4.97675000       9.79578000      -2.94759000      -1.58849514       0.29370355       0.35989816
Zn       1.42064000      10.14155000      -8.23817000       0.42467716      -0.15325443       0.00965740
Zn       4.55993000      10.21237000      -8.30514000       1.51931613      -0.27846323       1.25145485
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.18951638 magmom=0.0040021 free_energy=-276.19391453 stress="-0.009899972159174326 0.004437210865335329 -0.0004468685291653458 0.004437210865335329 0.017011448585731358 -0.006222776172468288 -0.0004468685291653458 -0.006222776172468288 0.011640137016035031" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00674649      -0.01628930       0.74217067
O        4.70901000       0.37493000      -1.99708000       0.01273846      -0.01733219       0.74337171
O        1.56967000       0.37493000      -7.23145000       0.00273137       0.02993844       0.70438308
O        4.70901000       0.37493000      -7.23163000       0.00031796       0.03292373       0.70239712
O        3.13933000       1.37281000      -4.61426000      -0.01359944      -0.18608499       0.07810866
O        6.27867000       1.37281000      -4.61445000       0.00354050      -0.18929115       0.08904869
O        3.13933000       1.37281000      -9.84882000      -0.01952205      -0.12260723       0.13399000
O        6.27867000       1.37281000      -9.84900000       0.01336533      -0.10469870       0.12240533
O        0.00000000       3.36856000      -1.99680000       0.13075529      -0.64159543       0.09084259
O        3.13934000       3.36856000      -1.99698000       0.06249273      -0.85418441       0.12536349
O        0.00000000       3.36856000      -7.23136000       0.14728723      -0.38054197      -0.09433401
O        3.13934000       3.36856000      -7.23154000       0.01882487      -0.29738489      -0.05537527
O        1.56967000       4.36645000      -4.61417000      -0.24053129       0.84267946      -0.60979298
O        4.70900000       4.36645000      -4.61435000      -0.04962730       0.25706838      -0.12521791
O        1.56967000       4.36645000      -9.84873000       0.08000938      -0.04534891       0.02206390
O        4.70900000       4.36645000      -9.84891000      -0.23269265       0.83575739       0.11717004
O        1.80454000       6.13784000      -2.14515000      -0.30867773       2.09137069       1.36546851
O        4.79211000       6.14737000      -2.05462000       0.13821845       1.61866523       0.82430726
O        1.73256000       6.30075000      -7.53607000       1.11200192      -0.05711184       1.44409388
O        4.93800000       6.23521000      -7.00971000       0.12418384      -0.00718163      -3.28241632
O        3.16605000       7.39526000      -4.52067000      -1.79198393       0.62175621      -0.90979911
O        6.07269000       7.40513000      -4.71352000       1.60054913       0.96196822      -0.09803818
O        3.23148000       7.54882000      -9.92007000      -3.17192043       1.95538211       1.89268703
O        6.22052000       7.32214000     -10.01398000       0.28446376      -0.40539353       0.96327966
O        0.24734000       9.03103000      -2.21277000      -0.07749924      -0.37064785       0.66900329
O        3.26085000       9.33554000      -2.09423000       2.79698633      -0.48630619       1.18924223
O        6.20170000       9.33720000      -7.38074000       0.02967025       0.14979009       0.35475368
O        3.08570000       9.12541000      -7.27555000       0.11657316       2.41225944      -0.86191659
O        1.59620000      10.63119000      -4.82402000       0.86036345      -0.83326829       0.85472743
O        4.76675000      10.71844000      -4.73930000       0.11983618      -0.99525561       0.71494874
O        1.82041000      10.32742000     -10.08942000       0.15696966       0.01537900       0.83633192
O        5.15901000      10.46923000     -10.18962000      -0.77772402      -0.26737127       1.47317384
Zn       1.56967000       0.37493000      -0.00603000       0.00784074       0.98800747      -1.41722275
Zn       4.70901000       0.37493000      -0.00622000      -0.00971407       0.99832624      -1.41881918
Zn       1.56967000       0.37493000      -5.24059000      -0.00154101       1.01114095      -1.36407455
Zn       4.70901000       0.37493000      -5.24077000       0.00032333       1.01600617      -1.36414691
Zn       3.13933000       1.37281000      -2.62340000       0.00539982      -0.05383966       0.70904729
Zn       6.27867000       1.37281000      -2.62359000      -0.00079702      -0.11239609       0.68335679
Zn       3.13933000       1.37281000      -7.85796000       0.00334098      -0.22081235       0.66661363
Zn       6.27867000       1.37281000      -7.85814000       0.00119152      -0.20780473       0.67981253
Zn       0.00000000       3.36856000      -0.00594000      -0.21083250      -0.43607300      -0.39136473
Zn       3.13934000       3.36856000      -0.00613000       0.17743803      -0.53784448      -0.42267782
Zn       0.00000000       3.36856000      -5.24050000      -0.09983706      -0.32880198      -0.12558927
Zn       3.13934000       3.36856000      -5.24068000       0.07768239      -0.29355508      -0.09537828
Zn       1.56967000       4.36645000      -2.62331000       0.07529785      -1.34068892      -0.27997852
Zn       4.70900000       4.36645000      -2.62350000      -0.26833399      -1.06125692      -0.30983954
Zn       1.56967000       4.36645000      -7.85787000       0.00477198      -0.37223483       0.16751222
Zn       4.70900000       4.36645000      -7.85805000       0.08027340       0.02234646       0.00218676
Zn       1.50705000       6.21204000     -10.42203000       0.10646719       0.76194470      -0.69034458
Zn       4.38552000       6.43732000      -0.02856000       4.09207888      -3.38619301      -1.65984383
Zn       1.37130000       6.41262000      -5.30004000       1.44455775      -0.44864046       0.19115618
Zn       4.54952000       6.37761000      -5.24932000      -0.50687772      -1.19040504       1.92922648
Zn       3.37465000       7.42416000      -2.59482000      -0.53948800      -0.99056514       0.01698993
Zn       0.15014000       6.93393000      -2.86091000       0.11354584       0.67828877       1.04819394
Zn       3.48063000       7.36127000      -7.68250000      -0.59064930      -1.41267675      -1.07473020
Zn       0.20989000       7.30744000      -7.76422000      -1.43465971       0.93587536      -0.99823384
Zn       0.32249000       9.14053000      -0.06282000      -0.09623748       0.34127305      -0.96640995
Zn       3.53974000       9.46361000      -0.01167000      -0.82495946       0.02931407      -1.14211339
Zn       0.05160000       9.67030000      -5.28091000      -0.44840013      -0.41475577      -0.97060377
Zn       3.26759000       9.79741000      -5.49400000      -0.40732036       0.11848628       0.96213997
Zn       1.81702000       9.80251000      -3.00639000      -1.63367436       1.26187637      -1.79926381
Zn       5.04684000       9.87266000      -2.96611000      -1.19638392       0.55742697      -0.32702951
Zn       1.45041000      10.15652000      -8.24584000       0.26804031      -0.74001163      -0.18073108
Zn       4.58807000      10.17068000      -8.29142000       0.69010145      -0.71880005      -0.27428262
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.34998893 magmom=-3.1e-06 free_energy=-277.35158756 stress="-0.005227919669566558 -0.000650311829840427 -0.0003202938073979415 -0.000650311829840427 0.025299770115082686 -0.0008040669944096091 -0.0003202938073979415 -0.0008040669944096091 0.007949688838700099" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00872326       0.04618541       0.69265573
O        4.70901000       0.37493000      -1.99708000       0.01146385       0.04346029       0.69409802
O        1.56967000       0.37493000      -7.23145000      -0.00240665       0.01809152       0.75338618
O        4.70901000       0.37493000      -7.23163000       0.00959092       0.01817164       0.75248765
O        3.13933000       1.37281000      -4.61426000       0.01160200      -0.03756723       0.11207961
O        6.27867000       1.37281000      -4.61445000      -0.02175716      -0.03196050       0.11641386
O        3.13933000       1.37281000      -9.84882000      -0.00558466      -0.17832193       0.09662866
O        6.27867000       1.37281000      -9.84900000      -0.00068113      -0.14626367       0.09321851
O        0.00000000       3.36856000      -1.99680000       0.04424553      -0.28838210      -0.12803121
O        3.13934000       3.36856000      -1.99698000       0.09717376      -0.41142104      -0.13759844
O        0.00000000       3.36856000      -7.23136000       0.12181118      -0.44836216       0.15058329
O        3.13934000       3.36856000      -7.23154000       0.16493182      -0.57504299       0.19992800
O        1.56967000       4.36645000      -4.61417000      -0.20685960       0.93561404      -0.07917438
O        4.70900000       4.36645000      -4.61435000      -0.04275449       0.32647210       0.17812951
O        1.56967000       4.36645000      -9.84873000      -0.01299417       0.03150381      -0.09470759
O        4.70900000       4.36645000      -9.84891000      -0.24653651       0.43392295      -0.20580536
O        1.79336000       6.31592000      -1.86046000      -0.21055038      -0.35549377      -1.95425322
O        4.83616000       6.30216000      -1.96204000      -0.22478000      -0.52538690      -0.90592491
O        1.92600000       6.23525000      -7.42095000      -2.55022983       0.27543667       1.44124620
O        4.91053000       6.23563000      -7.30346000       0.88375369      -0.35371294       1.33328090
O        3.00277000       7.53045000      -4.80303000       0.68343169      -0.52283162       0.96261974
O        6.12569000       7.52262000      -4.75443000       0.26926726      -0.89582083      -0.51915170
O        2.96871000       7.58074000      -9.69515000       1.22510658      -0.68754932      -0.76232659
O        6.18895000       7.24235000      -9.87732000       0.25709053       0.25428347       0.56065315
O        0.35135000       8.94002000      -2.15887000      -0.51090316       0.30317196       0.02516293
O        3.60294000       9.44395000      -2.00681000      -2.10261828      -1.36886323      -1.76778152
O        6.03164000       9.27950000      -7.38185000       2.19615720      -0.11819041       0.86092165
O        3.02291000       9.49597000      -7.28078000       0.76974633      -0.32499308      -0.17900695
O        1.57367000      10.54126000      -4.70643000       0.70662877      -0.11382299       0.01288765
O        4.89743000      10.65316000      -4.70459000      -0.89500769      -0.33966030      -0.41105298
O        1.74937000      10.40766000     -10.05398000      -0.19441608      -0.64570036      -0.56599256
O        4.97294000      10.33272000     -10.11498000       1.27085097       0.33003482       0.67924599
Zn       1.56967000       0.37493000      -0.00603000       0.01003740       0.99494044      -1.37372830
Zn       4.70901000       0.37493000      -0.00622000      -0.00985787       0.99688151      -1.37344141
Zn       1.56967000       0.37493000      -5.24059000       0.00250474       0.96644808      -1.43550944
Zn       4.70901000       0.37493000      -5.24077000      -0.00243122       0.95588290      -1.43389711
Zn       3.13933000       1.37281000      -2.62340000       0.00092096      -0.22182271       0.71095544
Zn       6.27867000       1.37281000      -2.62359000       0.00473755      -0.27421897       0.69192928
Zn       3.13933000       1.37281000      -7.85796000       0.00533773      -0.15989366       0.66808729
Zn       6.27867000       1.37281000      -7.85814000       0.00383975      -0.19126231       0.66515568
Zn       0.00000000       3.36856000      -0.00594000      -0.01713844      -0.25805844      -0.08780509
Zn       3.13934000       3.36856000      -0.00613000       0.01008697      -0.35308699      -0.11403058
Zn       0.00000000       3.36856000      -5.24050000       0.16908688      -0.60264028      -0.40563735
Zn       3.13934000       3.36856000      -5.24068000      -0.18777627      -0.60358420      -0.43159379
Zn       1.56967000       4.36645000      -2.62331000       0.30623549       0.28022642       0.30929787
Zn       4.70900000       4.36645000      -2.62350000      -0.17257098      -0.07149960       0.44817648
Zn       1.56967000       4.36645000      -7.85787000      -0.00534431      -0.13165767      -0.12968960
Zn       4.70900000       4.36645000      -7.85805000      -0.01300101      -0.12960842      -0.22168042
Zn       1.56796000       6.31219000     -10.43508000      -0.02181615       0.17334645       0.93914829
Zn       4.53151000       6.36707000      -0.05075000       0.01228463       0.12059671       1.24363013
Zn       1.42707000       6.40902000      -5.36856000       0.71351175      -0.07319164      -0.36293276
Zn       4.57520000       6.24259000      -5.15015000      -0.18893651       1.02903565      -0.79593215
Zn       3.35379000       7.41409000      -2.59704000      -0.75026124       0.13107648      -0.59878308
Zn       0.14196000       6.85860000      -2.97093000       0.82779006       1.57111537       1.61080121
Zn       3.45038000       7.29124000      -7.68312000      -0.95776442       1.94768489      -1.21863159
Zn       0.14859000       7.38169000      -7.82042000       0.44259646      -0.59698227      -0.71437193
Zn       0.26079000       9.09136000      -0.05799000       0.05160712       0.88713479      -0.85643109
Zn       3.45589000       9.43442000      -0.17141000      -2.02500895      -0.30744245       1.55877021
Zn       0.07888000       9.62342000      -5.41814000      -0.22607294      -0.37334395      -0.49925029
Zn       3.24293000       9.78587000      -5.36732000       0.29869268       0.08457062      -0.05571968
Zn       1.86098000       9.78153000      -3.02502000      -0.09937047      -0.01148005       0.91169672
Zn       5.04878000       9.96751000      -2.99789000       1.77148893      -0.06533874       0.29193711
Zn       1.49716000      10.13540000      -8.26446000      -0.24256262      -0.52343310       0.39440827
Zn       4.63868000      10.10370000      -8.29465000      -1.19689474       0.16260380      -0.33974815
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.13178382 magmom=0.0005003 free_energy=-277.13227481 stress="-0.007966357032239626 -7.387055738018669e-05 0.000576076924365017 -7.387055738018669e-05 0.022250410901764172 -0.002668814202185118 0.000576076924365017 -0.002668814202185118 -0.0010659565292790473" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00399828       0.06343227       0.70116973
O        4.70901000       0.37493000      -1.99708000       0.00676482       0.05872848       0.70090477
O        1.56967000       0.37493000      -7.23145000       0.00702011       0.00006470       0.74580821
O        4.70901000       0.37493000      -7.23163000      -0.00351584       0.01340493       0.74331773
O        3.13933000       1.37281000      -4.61426000       0.02801036      -0.06441554       0.12657636
O        6.27867000       1.37281000      -4.61445000      -0.03588032      -0.06505855       0.13966681
O        3.13933000       1.37281000      -9.84882000       0.00303054      -0.15240487       0.08279233
O        6.27867000       1.37281000      -9.84900000      -0.00760020      -0.13220000       0.06864214
O        0.00000000       3.36856000      -1.99680000       0.02442906      -0.21652455      -0.06809125
O        3.13934000       3.36856000      -1.99698000       0.07650531      -0.27236007      -0.08332107
O        0.00000000       3.36856000      -7.23136000       0.07868871      -0.65277464       0.13439235
O        3.13934000       3.36856000      -7.23154000       0.12201270      -0.51484462       0.12379032
O        1.56967000       4.36645000      -4.61417000      -0.07416267       0.52051289       0.20735884
O        4.70900000       4.36645000      -4.61435000      -0.04269054      -0.45024341       0.40919453
O        1.56967000       4.36645000      -9.84873000       0.05524235       0.44460701      -0.11134721
O        4.70900000       4.36645000      -9.84891000      -0.20432684       0.25996782      -0.34009573
O        1.73251000       6.43532000      -1.93729000       0.16212084      -1.29291807      -0.19938864
O        4.82782000       6.36070000      -2.01982000      -0.23953794      -0.99301987      -0.00040225
O        1.67833000       6.26697000      -7.14012000       0.65976223      -0.14498458      -4.50389139
O        4.98549000       6.20088000      -7.34700000      -1.49459937       0.57674996       1.32025292
O        2.98267000       7.57373000      -4.85265000       1.59761052      -0.65337118       1.04473656
O        6.24775000       7.46489000      -4.86625000      -0.87910942      -0.71943542       0.81362637
O        2.95109000       7.51397000      -9.61853000       1.53259990       0.08851624      -1.02717449
O        6.21752000       7.21525000      -9.70564000       0.12621688       0.30668589      -2.42303624
O        0.32076000       8.93216000      -2.10298000      -0.50044919       0.70827597      -0.47756202
O        3.54809000       9.26993000      -2.18925000      -0.17028693       0.19421965       0.68289282
O        0.00438000       9.24556000      -7.30713000       0.07987159       0.53078978      -2.26795484
O        3.13082000       9.77194000      -7.31533000      -0.26971980      -0.93138365       1.32455867
O        1.65956000      10.46767000      -4.63267000      -1.73269184       0.49215845      -0.83070817
O        4.86296000      10.52127000      -4.75380000       0.76946585       0.31955871      -0.05723545
O        1.66240000      10.34565000     -10.11299000       0.38684506      -0.43980652      -0.09864511
O        5.01468000      10.25761000     -10.00551000      -0.44728171      -0.31323194      -1.71729746
Zn       1.56967000       0.37493000      -0.00603000       0.00446995       0.99618413      -1.36827953
Zn       4.70901000       0.37493000      -0.00622000      -0.00595734       0.99185137      -1.36695257
Zn       1.56967000       0.37493000      -5.24059000      -0.00121362       0.97652783      -1.44167158
Zn       4.70901000       0.37493000      -5.24077000      -0.00052244       0.95644684      -1.43736130
Zn       3.13933000       1.37281000      -2.62340000      -0.00660042      -0.25764451       0.67391303
Zn       6.27867000       1.37281000      -2.62359000       0.00880117      -0.29606775       0.65987769
Zn       3.13933000       1.37281000      -7.85796000      -0.00063194      -0.17306119       0.68588952
Zn       6.27867000       1.37281000      -7.85814000       0.00518027      -0.13057636       0.70707118
Zn       0.00000000       3.36856000      -0.00594000       0.07455312      -0.32986703      -0.07695270
Zn       3.13934000       3.36856000      -0.00613000      -0.06843218      -0.38107680      -0.10979589
Zn       0.00000000       3.36856000      -5.24050000       0.32292037      -0.52419154      -0.45646065
Zn       3.13934000       3.36856000      -5.24068000      -0.34177898      -0.59425519      -0.39085443
Zn       1.56967000       4.36645000      -2.62331000       0.27401090       0.36297447       0.13419086
Zn       4.70900000       4.36645000      -2.62350000      -0.12687426       0.11940839       0.49156714
Zn       1.56967000       4.36645000      -7.85787000      -0.05076782       0.39686666       0.05022259
Zn       4.70900000       4.36645000      -7.85805000       0.02499091      -0.15606595      -0.05584992
Zn       1.61818000       6.40669000     -10.41108000      -0.48510615      -0.78491792      -0.15807498
Zn       4.68034000       6.29614000      -0.01991000      -0.21560492       0.16409859       0.43497197
Zn       1.51183000       6.39849000      -5.42479000      -0.18370198       0.03778325       3.65604738
Zn       4.58878000       6.17378000      -5.09854000       0.03324238       2.45354075      -1.30577090
Zn       3.29601000       7.40419000      -2.63482000      -0.26400467      -0.51203154      -1.10524163
Zn       0.17551000       6.87734000      -2.98854000      -0.00486492       1.86966133       0.32395578
Zn       3.37142000       7.30468000      -7.73981000      -0.39969822      -0.24420142       0.38786631
Zn       0.11594000       7.41681000      -7.89586000       0.58046578      -0.78478340       1.63274001
Zn       0.20710000       9.09190000      -0.10172000      -0.13272028       0.31922907      -0.59977359
Zn       3.28869000       9.40010000      -0.24832000       0.15051899       0.54404147       0.98933972
Zn       0.09066000       9.56271000      -5.54894000       0.46834983       0.43784213       2.74957731
Zn       3.23960000       9.77472000      -5.25888000       0.33397083      -0.87951428      -1.55719709
Zn       1.88466000       9.76078000      -2.99073000      -1.08039607      -0.25647846       1.22777809
Zn       5.13551000      10.04511000      -3.00521000       1.06390846      -0.87356942       0.83821551
Zn       1.52301000      10.08645000      -8.26593000       0.00944975      -0.04776184      -0.24882410
Zn       4.63480000      10.04218000      -8.29188000       0.40369757       0.03091306       0.87230663
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.45798699 magmom=0.0005567 free_energy=-277.4583807 stress="-0.017548152260492656 0.0032821903476373585 0.000372005833977527 0.0032821903476373585 0.014629200536141041 -0.0031546664858186904 0.000372005833977527 -0.0031546664858186904 0.007970087800696987" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00387675      -0.00637636       0.73121124
O        4.70901000       0.37493000      -1.99708000       0.00727404       0.00691863       0.72797711
O        1.56967000       0.37493000      -7.23145000       0.00448937       0.02583220       0.72350307
O        4.70901000       0.37493000      -7.23163000      -0.00359368       0.02574909       0.72042396
O        3.13933000       1.37281000      -4.61426000       0.00678591      -0.12576758       0.08056314
O        6.27867000       1.37281000      -4.61445000      -0.00581406      -0.11629611       0.09122109
O        3.13933000       1.37281000      -9.84882000       0.02239244      -0.12384986       0.12982426
O        6.27867000       1.37281000      -9.84900000      -0.01540854      -0.12825054       0.11877977
O        0.00000000       3.36856000      -1.99680000       0.09678766      -0.51222064       0.02357889
O        3.13934000       3.36856000      -1.99698000       0.02434245      -0.59568854       0.03539176
O        0.00000000       3.36856000      -7.23136000      -0.00842446      -0.41325351       0.01629866
O        3.13934000       3.36856000      -7.23154000      -0.00120061      -0.31492717       0.01678393
O        1.56967000       4.36645000      -4.61417000       0.09022070       0.70911829      -0.36343705
O        4.70900000       4.36645000      -4.61435000      -0.06176120      -0.43596420       0.02823450
O        1.56967000       4.36645000      -9.84873000       0.10270587       0.63431106      -0.19659220
O        4.70900000       4.36645000      -9.84891000      -0.01864908       0.02199489       0.20066954
O        1.71306000       6.27614000      -2.11257000       0.13931355      -0.11696132       1.21289352
O        4.77437000       6.22246000      -2.10947000       0.39196326       0.71629396       0.55658480
O        1.50140000       6.30186000      -7.47165000       2.08931946      -0.23199934       1.38531866
O        4.77542000       6.29212000      -7.10513000      -0.12667566       0.26241752      -1.20146111
O        3.27499000       7.47384000      -4.68451000      -1.89235197       0.46171132      -0.76211712
O        6.22262000       7.25291000      -4.84467000       0.99475939       1.00247695      -0.12174663
O        3.28972000       7.43901000      -9.78786000      -0.33227541      -0.21360084      -0.15934360
O        0.01854000       7.28635000      -9.93556000       0.25534684       0.35508168       0.63100425
O        0.19518000       9.06595000      -2.14178000       1.27750022      -1.26055206       0.51812552
O        3.42379000       9.13399000      -2.22874000       1.35636923       1.37329258       0.85422372
O        0.22825000       9.29013000      -7.52435000      -3.53876685      -0.89862431       1.92784496
O        3.21320000       9.85427000      -7.10611000      -0.67744996      -0.73283622      -1.73718105
O        1.46881000      10.46592000      -4.70547000       1.69370350      -0.50047944       1.29772876
O        4.94583000      10.44895000      -4.81168000      -0.58094239       0.19226921       1.10861675
O        1.62973000      10.20726000     -10.19003000      -0.73860159       1.11612828       1.16993193
O        4.92608000      10.13638000     -10.17562000      -1.49249116       0.26559942       1.31798341
Zn       1.56967000       0.37493000      -0.00603000       0.00154421       1.00032861      -1.41974031
Zn       4.70901000       0.37493000      -0.00622000      -0.00210741       0.98943897      -1.41567716
Zn       1.56967000       0.37493000      -5.24059000       0.00363429       0.99895106      -1.38996199
Zn       4.70901000       0.37493000      -5.24077000      -0.00362686       0.99656424      -1.38894476
Zn       3.13933000       1.37281000      -2.62340000      -0.00265977      -0.13396720       0.71217807
Zn       6.27867000       1.37281000      -2.62359000       0.00618629      -0.16805176       0.70384819
Zn       3.13933000       1.37281000      -7.85796000      -0.00637249      -0.23344081       0.65917204
Zn       6.27867000       1.37281000      -7.85814000       0.00604764      -0.20174087       0.67142058
Zn       0.00000000       3.36856000      -0.00594000       0.22567651      -0.44891945      -0.30238088
Zn       3.13934000       3.36856000      -0.00613000      -0.21184217      -0.41090575      -0.33575739
Zn       0.00000000       3.36856000      -5.24050000       0.04872584      -0.40457153      -0.25214322
Zn       3.13934000       3.36856000      -5.24068000      -0.05709805      -0.50722223      -0.18458442
Zn       1.56967000       4.36645000      -2.62331000       0.15631804      -0.16178890       0.14748581
Zn       4.70900000       4.36645000      -2.62350000      -0.12794361      -0.31618787       0.15468184
Zn       1.56967000       4.36645000      -7.85787000      -0.03932487      -0.20786584      -0.15808228
Zn       4.70900000       4.36645000      -7.85805000       0.07132796       0.35256136       0.28850909
Zn       1.65320000       6.46286000     -10.38364000       0.94796683      -1.19867080      -0.69875056
Zn       4.82276000       6.22636000     -10.43000000      -1.00704946       0.07678071      -1.10410371
Zn       1.60788000       6.38143000      -5.35162000       0.42032547      -0.26229231      -0.18028446
Zn       4.60594000       6.23036000      -5.11899000       0.52508229      -0.36190514      -0.65923666
Zn       3.21928000       7.34836000      -2.73779000       0.69427076      -1.61355379       0.15128237
Zn       0.20607000       7.00722000      -2.97657000      -1.23617854       0.63298663       0.95482154
Zn       3.25801000       7.31626000      -7.79202000      -0.12950160      -0.35643837      -0.25844008
Zn       0.10101000       7.40353000      -7.91275000      -1.76427522      -0.40179889      -0.18323204
Zn       0.14218000       9.10805000      -0.18798000      -0.43335328      -0.03193227      -0.23589394
Zn       3.11949000       9.38297000      -0.27173000       2.79505234      -0.68092689      -0.13910080
Zn       0.12596000       9.50834000      -5.57191000      -0.21494498      -0.72321764      -0.05390887
Zn       3.24701000       9.71932000      -5.21668000      -0.53336348      -0.00782451       0.50599509
Zn       1.83945000       9.73252000      -2.89499000      -1.13898759       1.05304544      -1.41091398
Zn       5.29337000      10.08559000      -2.98020000      -2.15941730       0.49480562      -1.44444884
Zn       1.57712000      10.04297000      -8.29433000       3.42856865       1.61496139      -1.50094116
Zn       4.64948000       9.97704000      -8.25800000       0.68232906       0.18125174      -1.31570553
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.85408838 magmom=0.0004841 free_energy=-276.85454477 stress="-0.013522040472156164 0.0019247051417216638 -0.002535557476785271 0.0019247051417216638 0.015221162363374814 -0.0016822771753180238 -0.002535557476785271 -0.0016822771753180238 -0.000392406830706389" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00137373      -0.01420106       0.72893014
O        4.70901000       0.37493000      -1.99708000       0.00680949      -0.01820984       0.72850267
O        1.56967000       0.37493000      -7.23145000      -0.00883772       0.05541530       0.72175860
O        4.70901000       0.37493000      -7.23163000       0.00716796       0.05470486       0.72359888
O        3.13933000       1.37281000      -4.61426000      -0.00063359      -0.12446396       0.05600477
O        6.27867000       1.37281000      -4.61445000       0.00510240      -0.08853912       0.05432693
O        3.13933000       1.37281000      -9.84882000       0.03329674      -0.13358785       0.15562479
O        6.27867000       1.37281000      -9.84900000      -0.02062955      -0.13598630       0.15814647
O        0.00000000       3.36856000      -1.99680000       0.04180425      -0.70204323       0.00165052
O        3.13934000       3.36856000      -1.99698000       0.13399384      -0.77350720       0.02538926
O        0.00000000       3.36856000      -7.23136000      -0.06738298      -0.11163550       0.02403341
O        3.13934000       3.36856000      -7.23154000       0.05712605      -0.30066863       0.04042574
O        1.56967000       4.36645000      -4.61417000       0.19680561       0.66443256      -0.53736755
O        4.70900000       4.36645000      -4.61435000      -0.06882996       0.10064202      -0.21936518
O        1.56967000       4.36645000      -9.84873000       0.08138532       0.37406363      -0.15790260
O        4.70900000       4.36645000      -9.84891000       0.12659248      -0.50528999       0.54727461
O        1.72066000       6.13478000      -2.03721000      -0.28679566       1.90159687       0.33807245
O        4.79984000       6.21707000      -2.09221000       0.38787689       0.80165449      -0.08596624
O        1.65298000       6.31363000      -7.67544000      -2.10841159      -0.41596589       1.54606009
O        4.54239000       6.43437000      -7.08727000       2.22482319      -1.04708370      -1.11626388
O        3.22971000       7.46258000      -4.66926000      -0.70993670       0.64695631      -1.20345258
O        0.08434000       7.22776000      -4.83141000       0.00995058       0.86809746      -0.31116007
O        3.54321000       7.35413000      -9.99625000      -2.44220530       0.50126302       1.09835747
O        0.14290000       7.38660000     -10.09579000      -0.35015083      -1.07040051       1.66840500
O        0.25909000       8.97991000      -2.11566000      -0.60145306      -0.17216448      -0.55657447
O        3.54085000       9.26752000      -2.14100000      -0.70614268      -0.25727681      -1.45321554
O        6.21915000       9.24945000      -7.49466000       1.72881920      -0.08315726       0.82825052
O        3.12246000       9.75834000      -7.16283000       0.27173434      -0.87755829       0.19303668
O        1.53864000      10.36662000      -4.56364000      -0.01129440      -0.03836083      -1.01039177
O        4.94549000      10.42265000      -4.69950000      -0.53438512       0.03143159      -1.64531817
O        1.48955000      10.25706000     -10.10048000      -0.18325556       0.19785090      -1.27777548
O        4.60368000      10.06878000     -10.11284000       2.11856264       0.86474443       0.29351189
Zn       1.56967000       0.37493000      -0.00603000      -0.00083306       1.00014641      -1.43516816
Zn       4.70901000       0.37493000      -0.00622000      -0.00243843       0.98203379      -1.43292973
Zn       1.56967000       0.37493000      -5.24059000       0.00874813       0.99367854      -1.36875722
Zn       4.70901000       0.37493000      -5.24077000      -0.01060404       0.99536818      -1.37043505
Zn       3.13933000       1.37281000      -2.62340000       0.00451332      -0.08787292       0.74955240
Zn       6.27867000       1.37281000      -2.62359000      -0.00206737      -0.11335320       0.75045148
Zn       3.13933000       1.37281000      -7.85796000      -0.00628592      -0.25540134       0.63345485
Zn       6.27867000       1.37281000      -7.85814000       0.00346520      -0.29641919       0.61609804
Zn       0.00000000       3.36856000      -0.00594000       0.35856992      -0.49188089      -0.37772131
Zn       3.13934000       3.36856000      -0.00613000      -0.33173677      -0.38066459      -0.40294124
Zn       0.00000000       3.36856000      -5.24050000      -0.02589244      -0.42512306      -0.14876556
Zn       3.13934000       3.36856000      -5.24068000       0.03264650      -0.55330360      -0.16144250
Zn       1.56967000       4.36645000      -2.62331000      -0.07543626      -0.97432837       0.05040777
Zn       4.70900000       4.36645000      -2.62350000      -0.04554947      -0.21183190       0.16158695
Zn       1.56967000       4.36645000      -7.85787000       0.03658459      -0.32378833      -0.26973562
Zn       4.70900000       4.36645000      -7.85805000      -0.13388311       0.40531723       0.30351421
Zn       1.73899000       6.45300000     -10.39471000       1.29243375      -1.02771630      -0.58407945
Zn       4.93074000       6.15895000     -10.42769000       0.19259724       0.53962287      -1.41285718
Zn       1.73030000       6.34705000      -5.25779000      -0.20540800      -0.75543576      -0.53771996
Zn       4.65768000       6.28539000      -5.17738000       0.84560981      -0.47661260       0.09057669
Zn       3.17414000       7.20852000      -2.82712000       0.94078761       0.13143982       2.22780297
Zn       0.17563000       7.17867000      -2.90990000      -0.62258978      -1.15285486       1.14304710
Zn       3.13510000       7.31832000      -7.86418000       1.04927368       1.77250636      -1.59773887
Zn       0.00942000       7.35287000      -7.92434000      -0.54633415      -0.65992576      -0.31447326
Zn       0.04082000       9.13840000      -0.28442000      -1.43235739       1.48254703       1.67060094
Zn       3.06294000       9.33482000      -0.29424000      -0.26000972      -0.69080658      -0.02134344
Zn       0.15502000       9.42243000      -5.57490000      -0.19161975       0.15550123       0.45231641
Zn       3.23110000       9.65421000      -5.16198000       0.33186418       0.13409484      -0.42279661
Zn       1.74941000       9.75397000      -2.85703000       2.45459318       0.37347677       0.40256483
Zn       5.35563000      10.13833000      -3.00750000      -1.51466785      -0.67031483       1.29976083
Zn       1.77048000      10.05591000      -8.36782000      -0.58601571      -0.10210600       1.24438160
Zn       4.70088000       9.92033000      -8.29038000      -0.88809048       0.49125402      -0.29381926
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.11267962 magmom=-0.0016623 free_energy=-277.11481516 stress="-0.011225050051610392 -0.002553721541609453 -0.000679049841244569 -0.002553721541609453 0.017463265508161883 -0.0031665268511200588 -0.000679049841244569 -0.0031665268511200588 0.005585547956336775" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00240329       0.04508916       0.70001775
O        4.70901000       0.37493000      -1.99708000      -0.00021936       0.04951524       0.70083062
O        1.56967000       0.37493000      -7.23145000      -0.00087938       0.02273262       0.74147219
O        4.70901000       0.37493000      -7.23163000       0.00033804       0.01411340       0.74381653
O        3.13933000       1.37281000      -4.61426000       0.00052030      -0.05878579       0.11853830
O        6.27867000       1.37281000      -4.61445000       0.00677935      -0.03726017       0.11794300
O        3.13933000       1.37281000      -9.84882000       0.03327022      -0.14041742       0.09058903
O        6.27867000       1.37281000      -9.84900000      -0.01942414      -0.14001717       0.08983412
O        0.00000000       3.36856000      -1.99680000       0.01098997      -0.35183895      -0.07606052
O        3.13934000       3.36856000      -1.99698000       0.13116271      -0.30971239      -0.07553240
O        0.00000000       3.36856000      -7.23136000      -0.10747444      -0.47800269       0.12915041
O        3.13934000       3.36856000      -7.23154000       0.08646126      -0.49275628       0.12224245
O        1.56967000       4.36645000      -4.61417000       0.18913185       0.44351474       0.01486733
O        4.70900000       4.36645000      -4.61435000      -0.07353030       0.62256778      -0.04374989
O        1.56967000       4.36645000      -9.84873000       0.18939152       0.12171842      -0.38196705
O        4.70900000       4.36645000      -9.84891000      -0.01620768      -0.40085669       0.06654279
O        1.66733000       6.32751000      -1.90991000      -0.01818194      -0.80949415      -1.17188013
O        4.88401000       6.36531000      -2.07736000      -1.03415527      -1.18991927       0.02707781
O        1.52030000       6.26612000      -7.51281000       0.70160585       0.36192176       1.18934069
O        4.68902000       6.36571000      -7.32358000      -1.53829683      -1.24670982       0.92268058
O        3.05296000       7.60566000      -4.84330000       2.08723806      -1.09880840       1.22523771
O        0.22974000       7.38650000      -4.86076000      -1.36329772      -0.83623642       0.87908172
O        3.35752000       7.36424000      -9.98382000       1.18313372       0.81193061       0.37481649
O        0.18879000       7.31475000      -9.92038000      -0.34633251       0.17008796      -0.36233908
O        0.28461000       8.91784000      -2.10405000      -0.65700319       2.63568066       0.33419681
O        3.54197000       9.36478000      -2.28652000       0.04635965      -0.69813434       0.72260583
O        6.18485000       9.19250000      -7.33367000       0.70788063       0.00941200      -2.08440574
O        3.12419000       9.44092000      -7.21222000       0.39372883      -0.72453534      -0.07606847
O        1.61415000      10.28092000      -4.58578000      -1.43729422       0.56191002      -0.23316261
O        4.86404000      10.41224000      -4.81575000       1.26292918       0.12009513       0.55638287
O        1.33399000      10.37047000     -10.16489000       1.43401264      -0.58295476       0.42073584
O        4.60933000      10.16516000     -10.07033000      -0.34561873       0.32847123      -1.29088806
Zn       1.56967000       0.37493000      -0.00603000      -0.00145936       0.99691022      -1.38048205
Zn       4.70901000       0.37493000      -0.00622000      -0.00188839       0.97764027      -1.37818425
Zn       1.56967000       0.37493000      -5.24059000       0.00487706       0.96065260      -1.42940938
Zn       4.70901000       0.37493000      -5.24077000      -0.00729530       0.96166634      -1.43188486
Zn       3.13933000       1.37281000      -2.62340000       0.00459443      -0.26014339       0.68283487
Zn       6.27867000       1.37281000      -2.62359000      -0.00247838      -0.25142436       0.69381127
Zn       3.13933000       1.37281000      -7.85796000      -0.00331247      -0.18441470       0.68143634
Zn       6.27867000       1.37281000      -7.85814000       0.00028935      -0.18224414       0.68120889
Zn       0.00000000       3.36856000      -0.00594000       0.36992428      -0.51881010      -0.16000503
Zn       3.13934000       3.36856000      -0.00613000      -0.30387593      -0.42334881      -0.14983896
Zn       0.00000000       3.36856000      -5.24050000      -0.01118982      -0.50780622      -0.41271684
Zn       3.13934000       3.36856000      -5.24068000       0.04387855      -0.65449195      -0.38725643
Zn       1.56967000       4.36645000      -2.62331000      -0.05724174       0.32786027       0.43512280
Zn       4.70900000       4.36645000      -2.62350000       0.10502126       0.28110122       0.17928447
Zn       1.56967000       4.36645000      -7.85787000       0.00206333       0.08255431      -0.13274805
Zn       4.70900000       4.36645000      -7.85805000      -0.06187731       0.53641224       0.29466945
Zn       1.88255000       6.38179000     -10.43492000      -1.78582386      -1.19603319       0.08915674
Zn       5.03421000       6.12970000      -0.03162000      -0.40215402       1.37337500      -0.37381673
Zn       1.83056000       6.26592000      -5.20080000      -1.57684786      -0.52620629      -1.39445979
Zn       4.75692000       6.31267000      -5.24003000       0.43271178       0.85975053      -0.66279201
Zn       3.18285000       7.07660000      -2.81323000       0.80155227       1.28998847      -0.10963724
Zn       0.10984000       7.27264000      -2.79861000       0.24211122      -2.10473972      -1.57098030
Zn       3.05992000       7.39226000      -8.00796000       0.28370767      -0.14128317       0.67765219
Zn       6.16309000       7.27450000      -7.95470000       1.39117156       0.86251740      -0.25904898
Zn       6.14522000       9.23327000      -0.29668000      -0.13031333      -0.20311601       1.63690325
Zn       3.02582000       9.25391000      -0.32080000       0.25126915       0.52703362      -0.16823953
Zn       0.17329000       9.33840000      -5.54907000       0.04531926       0.63931005       1.73273655
Zn       3.23288000       9.59057000      -5.12679000       0.47356469      -0.23151709      -1.04722302
Zn       1.77408000       9.79886000      -2.80525000       1.10270582       0.59246039      -0.27488484
Zn       5.31261000      10.16817000      -3.00446000      -1.31377221      -0.62375682      -0.49709668
Zn       1.92767000      10.07667000      -8.41293000      -1.86521632       0.12837912      -0.70585522
Zn       4.72338000       9.88318000      -8.31879000       0.46056323      -0.11059677       1.64979643
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.05673117 magmom=0.0001447 free_energy=-277.0596976 stress="-0.007947238584496514 0.000660468494086267 -0.0015369326689902978 0.000660468494086267 0.016844880670224795 -0.005043299156347296 -0.0015369326689902978 -0.005043299156347296 0.007295009500365816" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00414572       0.06984335       0.71695114
O        4.70901000       0.37493000      -1.99708000      -0.00194890       0.06729211       0.71600079
O        1.56967000       0.37493000      -7.23145000       0.00062588      -0.01741178       0.73032974
O        4.70901000       0.37493000      -7.23163000      -0.00154935      -0.00127163       0.72859381
O        3.13933000       1.37281000      -4.61426000      -0.00935758      -0.08416143       0.16192369
O        6.27867000       1.37281000      -4.61445000       0.02210720      -0.08151630       0.16151017
O        3.13933000       1.37281000      -9.84882000       0.00874262      -0.07269194       0.04678232
O        6.27867000       1.37281000      -9.84900000       0.01228573      -0.06943831       0.04616029
O        0.00000000       3.36856000      -1.99680000       0.10168944      -0.24426591       0.02785450
O        3.13934000       3.36856000      -1.99698000      -0.02439222      -0.18785331       0.02133351
O        0.00000000       3.36856000      -7.23136000       0.03251083      -0.76611137       0.02966879
O        3.13934000       3.36856000      -7.23154000      -0.12393345      -0.74807946       0.03698592
O        1.56967000       4.36645000      -4.61417000       0.09400956      -0.27680920       0.58104674
O        4.70900000       4.36645000      -4.61435000       0.02211258       0.58386576       0.04713405
O        1.56967000       4.36645000      -9.84873000       0.28641408       0.39056567      -0.21744852
O        4.70900000       4.36645000      -9.84891000       0.04926895       0.08575014      -0.50224951
O        1.60977000       6.39258000      -1.98944000       0.26462329      -0.96910414       0.07265824
O        4.79637000       6.29368000      -2.05601000       0.45747138      -0.60293132       0.36019640
O        1.45067000       6.25899000      -7.11122000       0.60260027       0.06237053      -1.55967705
O        4.62445000       6.10760000      -7.37491000      -0.46493847       2.68594381       1.03299236
O        3.27355000       7.50299000      -4.77479000      -0.04007103      -1.19807671       0.87403674
O        0.10832000       7.39272000      -4.71430000       0.45579443      -0.50550269       0.35243199
O        3.32031000       7.50876000      -9.93372000       0.42402965      -1.16561516      -1.33791472
O        0.17569000       7.26177000      -9.83806000       0.54020530       0.40121079      -1.49529477
O        0.18025000       9.28121000      -2.07042000       0.87639400      -1.30184762       0.30385952
O        3.54313000       9.30647000      -2.31479000       0.08148831      -0.88212784       0.80849774
O        0.08813000       9.14749000      -7.48876000       0.34813715       0.53183907       0.06901486
O        3.22525000       9.04958000      -7.23828000      -0.25527479       2.95423922      -0.03871768
O        1.49357000      10.32396000      -4.67563000       2.01697660       0.10369937       1.13720912
O        4.96797000      10.42280000      -4.87583000      -0.92516121      -0.17616945       0.31663055
O        1.45223000      10.35842000     -10.19329000       0.06588623      -0.60763889      -0.46934236
O        4.54987000      10.36019000     -10.20529000      -0.92645472      -0.06646947       1.84884708
Zn       1.56967000       0.37493000      -0.00603000       0.00146830       0.97315610      -1.36900696
Zn       4.70901000       0.37493000      -0.00622000      -0.00356880       0.97600775      -1.36895812
Zn       1.56967000       0.37493000      -5.24059000       0.00199649       0.96062837      -1.44795384
Zn       4.70901000       0.37493000      -5.24077000      -0.00291845       0.97249148      -1.44675911
Zn       3.13933000       1.37281000      -2.62340000       0.00124791      -0.31815409       0.62208250
Zn       6.27867000       1.37281000      -2.62359000      -0.00020166      -0.30171146       0.63159070
Zn       3.13933000       1.37281000      -7.85796000      -0.00684799      -0.11523306       0.75860718
Zn       6.27867000       1.37281000      -7.85814000       0.00270363      -0.10967735       0.76278401
Zn       0.00000000       3.36856000      -0.00594000       0.03062170      -0.66394915      -0.16008461
Zn       3.13934000       3.36856000      -0.00613000       0.05844245      -0.64023907      -0.14013785
Zn       0.00000000       3.36856000      -5.24050000      -0.17216865      -0.44746934      -0.45617010
Zn       3.13934000       3.36856000      -5.24068000       0.22931201      -0.59072727      -0.44127499
Zn       1.56967000       4.36645000      -2.62331000      -0.09848002       0.16236193       0.18023983
Zn       4.70900000       4.36645000      -2.62350000       0.08801657      -0.25319482      -0.24745398
Zn       1.56967000       4.36645000      -7.85787000      -0.04333716       0.64050444       0.44982154
Zn       4.70900000       4.36645000      -7.85805000       0.05239138      -1.55716361      -0.16398543
Zn       1.94607000       6.25150000      -0.00379000      -1.19005641       0.08417662       0.07141549
Zn       5.11301000       6.16828000      -0.12574000      -0.86366535       0.19024724       0.41782230
Zn       1.85085000       6.16740000      -5.22160000      -0.58707630       1.53972993      -0.46866990
Zn       4.87494000       6.37589000      -5.33465000      -0.50119618      -0.26833097      -0.65382093
Zn       3.23269000       7.01709000      -2.79902000      -0.21464226       1.71155236      -0.91312627
Zn       0.05499000       7.27190000      -2.75697000       0.11631654       0.74374001      -0.36385387
Zn       3.00733000       7.45810000      -8.11204000      -0.49600596      -2.82811509       1.83009724
Zn       6.10326000       7.23003000      -7.98313000       0.79718972      -0.13772461       1.25533172
Zn       5.97818000       9.31784000      -0.21664000       1.88445763      -0.34928374       0.69172871
Zn       2.99919000       9.20172000      -0.35622000       0.34349008       1.29329537      -0.25225063
Zn       0.18384000       9.28078000      -5.45994000      -0.65485959      -0.30471009      -0.96976420
Zn       3.25610000       9.52336000      -5.14644000      -0.15247105       0.27291996      -0.53235039
Zn       1.85900000       9.87279000      -2.76652000      -0.75358407       0.66247460      -1.42262614
Zn       5.19380000      10.16489000      -3.02052000      -1.40832211       0.53565976      -1.45569206
Zn       1.98140000      10.09495000      -8.48073000      -0.73278760      -0.99736508       1.42740787
Zn       4.75974000       9.84838000      -8.27804000       0.28009775       0.25257700      -0.43299514
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.76731882 magmom=7.88e-05 free_energy=-276.76756992 stress="-0.003246145407741054 0.0014893093177258778 -0.0010589467715193864 0.0014893093177258778 0.020802475561875332 -0.003570107718301316 -0.0010589467715193864 -0.003570107718301316 0.00045936137779398564" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00326530       0.00408814       0.75103114
O        4.70901000       0.37493000      -1.99708000      -0.00100954       0.02025374       0.74802724
O        1.56967000       0.37493000      -7.23145000      -0.00906674       0.03451874       0.69981501
O        4.70901000       0.37493000      -7.23163000       0.00750844       0.03503135       0.70225217
O        3.13933000       1.37281000      -4.61426000      -0.02193897      -0.16058950       0.09983511
O        6.27867000       1.37281000      -4.61445000       0.03598255      -0.17743880       0.09033326
O        3.13933000       1.37281000      -9.84882000      -0.00597735      -0.07114689       0.11032006
O        6.27867000       1.37281000      -9.84900000       0.02653768      -0.06796935       0.12222863
O        0.00000000       3.36856000      -1.99680000       0.16892105      -0.62132619       0.14781833
O        3.13934000       3.36856000      -1.99698000      -0.09128763      -0.55718307       0.13771947
O        0.00000000       3.36856000      -7.23136000      -0.01073228      -0.27907042      -0.09796861
O        3.13934000       3.36856000      -7.23154000      -0.12552093      -0.45266127      -0.07887844
O        1.56967000       4.36645000      -4.61417000       0.00454560      -0.55432806       0.22794898
O        4.70900000       4.36645000      -4.61435000       0.22331061       0.19156373      -0.28682947
O        1.56967000       4.36645000      -9.84873000       0.11114330      -0.21332668       0.31424304
O        4.70900000       4.36645000      -9.84891000       0.18023303       0.30680993       0.04016205
O        1.60679000       6.25598000      -2.07606000       0.15513144       0.27094012       0.43197376
O        4.76127000       6.11216000      -1.98526000       0.51430604       1.39115114      -0.91471607
O        1.51311000       6.29824000      -7.10312000      -0.45223624       0.12754524      -1.95189747
O        4.41854000       6.27772000      -7.24035000       1.04128370       0.10904286      -1.57477317
O        3.47309000       7.17389000      -4.57418000      -1.62138038       1.08906295      -2.47936748
O        0.08543000       7.30625000      -4.54611000       1.28488164       0.72398808      -2.06213842
O        3.40916000       7.43437000     -10.07995000      -0.35346446      -1.11542093       0.75778028
O        0.26285000       7.30736000     -10.01934000      -0.03138988       0.23913336       0.97800614
O        0.18777000       9.44429000      -2.01010000      -0.51185465      -0.73278218      -0.71316917
O        3.55708000       9.07438000      -2.19978000      -0.15244822       0.27341648      -1.07443546
O        0.32082000       9.20506000      -7.66508000      -1.05023026      -0.23445241       1.37821466
O        3.26052000       9.20578000      -7.30071000      -0.25777797       0.07824822       0.55024017
O        1.69863000      10.36326000      -4.58001000      -0.45986980      -0.58383406      -1.09475846
O        4.93087000      10.40041000      -4.89262000       0.09892145      -0.27020527      -0.84862113
O        1.57467000      10.23228000     -10.27613000      -1.80092039       0.44210734       0.56452962
O        4.34172000      10.51021000      -9.97578000       1.20226488      -1.05516667       0.19659492
Zn       1.56967000       0.37493000      -0.00603000       0.00100973       0.97011557      -1.43025842
Zn       4.70901000       0.37493000      -0.00622000      -0.00446479       0.98101531      -1.42900560
Zn       1.56967000       0.37493000      -5.24059000      -0.00064598       0.99314465      -1.37438345
Zn       4.70901000       0.37493000      -5.24077000      -0.00160909       1.01484401      -1.37834612
Zn       3.13933000       1.37281000      -2.62340000      -0.00056171      -0.17680348       0.67189128
Zn       6.27867000       1.37281000      -2.62359000      -0.00001980      -0.15663500       0.67949689
Zn       3.13933000       1.37281000      -7.85796000       0.00006584      -0.20623905       0.70450314
Zn       6.27867000       1.37281000      -7.85814000      -0.00758597      -0.25709025       0.68834562
Zn       0.00000000       3.36856000      -0.00594000      -0.15797032      -0.68148264      -0.38279089
Zn       3.13934000       3.36856000      -0.00613000       0.25765225      -0.72146063      -0.36221541
Zn       0.00000000       3.36856000      -5.24050000      -0.29746564      -0.37923993      -0.09254790
Zn       3.13934000       3.36856000      -5.24068000       0.35638648      -0.45411306      -0.16175726
Zn       1.56967000       4.36645000      -2.62331000      -0.11880982      -0.18842557       0.02831109
Zn       4.70900000       4.36645000      -2.62350000       0.03575071      -1.25172236      -0.76050213
Zn       1.56967000       4.36645000      -7.85787000       0.03053776       0.28372389       0.37168613
Zn       4.70900000       4.36645000      -7.85805000      -0.15665531       0.07463544       0.05080227
Zn       1.93326000       6.12472000      -0.04274000      -0.36969092       1.49549195      -0.61152013
Zn       5.14037000       6.22114000      -0.19163000      -0.89841703       0.00663937       1.61298637
Zn       1.83802000       6.14610000      -5.25259000       0.12910586       1.26468337       0.71930175
Zn       4.97071000       6.41990000      -5.46270000      -0.14841082      -1.10871248       0.82829435
Zn       3.27507000       7.04709000      -2.81235000      -0.55865266       0.48095235       2.31130965
Zn       0.01301000       7.29726000      -2.72508000       0.19992808       0.21269336       1.98716616
Zn       2.93557000       7.38744000      -8.11953000       0.15991473      -0.49443934       0.41928661
Zn       6.10188000       7.19238000      -7.96141000       0.83931381       0.25802016      -0.46118506
Zn       5.90888000       9.38644000      -0.09672000       1.36877755       0.57051879      -0.17526546
Zn       2.99593000       9.21447000      -0.40183000       0.83361635       0.03423166       0.74855119
Zn       0.17113000       9.22124000      -5.40514000       0.57089583       0.62196250      -0.32772361
Zn       3.27319000       9.46744000      -5.20002000      -0.07914011      -0.39976852      -0.98230247
Zn       1.91261000       9.97727000      -2.79499000      -0.58293697      -0.41050274       0.76054585
Zn       5.00962000      10.17270000      -3.09285000       0.41669668      -0.77318915       1.27602931
Zn       1.98656000      10.06293000      -8.48120000      -0.65741883      -0.20754868       0.13275597
Zn       4.81628000       9.82789000      -8.25420000       0.73967312       0.41470085       0.06701962
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.10555172 magmom=0.0006701 free_energy=-276.10579771 stress="-0.010562599385297435 -0.0006250097692100839 -0.001414370588473887 -0.0006250097692100839 0.017753437542857946 -0.0019104822528689842 -0.001414370588473887 -0.0019104822528689842 0.007092661359848" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00893940       0.01093247       0.74097227
O        4.70901000       0.37493000      -1.99708000      -0.00328671       0.00572532       0.74187843
O        1.56967000       0.37493000      -7.23145000      -0.00487885       0.07295048       0.69709585
O        4.70901000       0.37493000      -7.23163000       0.00146017       0.06658666       0.69963833
O        3.13933000       1.37281000      -4.61426000      -0.01652354      -0.16741524       0.07710444
O        6.27867000       1.37281000      -4.61445000       0.03188704      -0.19841400       0.06880086
O        3.13933000       1.37281000      -9.84882000      -0.00143924      -0.09783506       0.13581407
O        6.27867000       1.37281000      -9.84900000       0.02205428      -0.12377414       0.14915385
O        0.00000000       3.36856000      -1.99680000       0.09007286      -0.64824337       0.10092396
O        3.13934000       3.36856000      -1.99698000       0.08192365      -0.53206954       0.08120334
O        0.00000000       3.36856000      -7.23136000      -0.10171830      -0.10857091      -0.05952291
O        3.13934000       3.36856000      -7.23154000      -0.00269867      -0.17003235      -0.07003662
O        1.56967000       4.36645000      -4.61417000      -0.05544399      -0.32995398      -0.28935739
O        4.70900000       4.36645000      -4.61435000       0.35583317       0.29967394      -0.54387771
O        1.56967000       4.36645000      -9.84873000      -0.07033983      -0.93080879       0.26559058
O        4.70900000       4.36645000      -9.84891000       0.32182339       0.28397815       0.08745462
O        1.64177000       6.18302000      -2.07570000      -0.04821037       1.25537317      -0.21070259
O        4.86544000       6.19551000      -2.08513000      -0.14957019       0.02895145      -0.01789427
O        1.45670000       6.31306000      -7.52126000      -0.28585675      -1.60537291       1.93319880
O        4.45656000       6.56064000      -7.36814000       1.10852533      -1.61966828      -0.05551162
O        3.35742000       7.05008000      -4.75373000       1.22126902       1.65255325       0.59272961
O        0.32668000       7.34980000      -4.72154000      -1.00524090      -0.30938696       0.32627526
O        3.42598000       7.12570000     -10.10573000      -0.47603845       1.44319219       0.65581670
O        0.33982000       7.40824000     -10.04403000      -0.95153651      -0.33467951       0.32456473
O        0.11927000       9.42263000      -2.08709000      -0.37289345      -0.37126490      -0.49814840
O        3.52298000       8.90835000      -2.25423000      -0.43076312       2.13543613       0.35129688
O        0.33356000       9.22478000      -7.53860000      -0.69289504      -0.38924877       0.90073076
O        3.25828000       9.49648000      -7.23789000       0.03275961      -1.06413595      -0.83099959
O        1.84052000      10.29453000      -4.64284000      -1.47774018       0.08233796       0.36126241
O        4.90855000      10.32240000      -5.02991000       0.74755633      -0.00844985       1.15674347
O        1.38814000      10.16551000     -10.27316000       1.48306207       0.40074934       0.52688224
O        4.32103000      10.46190000      -9.75286000      -0.22594852      -0.40407153      -2.62734272
Zn       1.56967000       0.37493000      -0.00603000      -0.00581722       0.98362442      -1.42904919
Zn       4.70901000       0.37493000      -0.00622000       0.00301415       0.98887184      -1.43005568
Zn       1.56967000       0.37493000      -5.24059000      -0.00568845       1.00198590      -1.34742189
Zn       4.70901000       0.37493000      -5.24077000       0.00399295       1.01679499      -1.35492745
Zn       3.13933000       1.37281000      -2.62340000       0.00818714      -0.17018168       0.68364083
Zn       6.27867000       1.37281000      -2.62359000      -0.00567336      -0.13239008       0.69304554
Zn       3.13933000       1.37281000      -7.85796000       0.00759190      -0.28041679       0.64670620
Zn       6.27867000       1.37281000      -7.85814000      -0.01325919      -0.31207933       0.63303839
Zn       0.00000000       3.36856000      -0.00594000      -0.09982471      -0.58169667      -0.33057544
Zn       3.13934000       3.36856000      -0.00613000       0.19217182      -0.61935597      -0.30471763
Zn       0.00000000       3.36856000      -5.24050000      -0.21579023      -0.39953328       0.02488410
Zn       3.13934000       3.36856000      -5.24068000       0.27180240      -0.37683535      -0.04831231
Zn       1.56967000       4.36645000      -2.62331000      -0.16640205      -0.63868313      -0.21193314
Zn       4.70900000       4.36645000      -2.62350000       0.02775084      -0.68386161      -0.49436759
Zn       1.56967000       4.36645000      -7.85787000       0.02704231      -0.10507183       0.00614604
Zn       4.70900000       4.36645000      -7.85805000      -0.21582237       0.29156800      -0.17406358
Zn       1.89045000       6.07329000      -0.11631000      -0.65086913       1.43864961      -0.22027433
Zn       5.11759000       6.27777000      -0.17364000      -0.14445497       0.00513001       1.12496578
Zn       1.82542000       6.19677000      -5.24763000      -0.97398424      -0.28499093      -0.76272779
Zn       5.05721000       6.40349000      -5.55680000      -0.67357291      -0.35159709       1.67065239
Zn       3.28815000       7.11060000      -2.74146000      -0.78643722      -1.05181941      -0.86612399
Zn       6.26359000       7.34287000      -2.60645000       1.60747011       0.89207789      -0.50830312
Zn       2.87045000       7.27081000      -8.11216000       1.37472438       1.58912789      -1.14418459
Zn       6.14622000       7.16954000      -7.96198000       0.20737486       1.53665062      -1.57321300
Zn       5.92003000       9.48579000     -10.44773000       0.51731016      -0.49054144      -1.29710179
Zn       3.03164000       9.24274000      -0.40913000       0.03659783      -0.12925059       1.34957898
Zn       0.18653000       9.19075000      -5.37517000       0.80539514       1.12317381      -0.57311426
Zn       3.28804000       9.37853000      -5.31825000       0.10555985      -0.89604877      -0.70687213
Zn       1.92594000      10.06910000      -2.79824000      -1.38900156      -0.75310776       0.11769994
Zn       4.82796000      10.14313000      -3.12513000       1.17582039      -0.68130500      -0.23136496
Zn       1.95190000      10.01051000      -8.46492000      -0.66426918       0.03945502      -0.18163423
Zn       4.92376000       9.81969000      -8.20138000       0.50491689      -0.29338777       2.46824228
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-275.8012185 magmom=-0.0005277 free_energy=-275.8045876 stress="-0.01642457649073692 0.0008960884532712313 -0.0015487090984769411 0.0008960884532712313 0.013192796777577346 -0.002050904280677418 -0.0015487090984769411 -0.002050904280677418 0.003297677903552143" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00980820       0.03943309       0.72464246
O        4.70901000       0.37493000      -1.99708000      -0.00692037       0.04465161       0.72364796
O        1.56967000       0.37493000      -7.23145000       0.00164237       0.04410806       0.70749305
O        4.70901000       0.37493000      -7.23163000      -0.00587977       0.02340561       0.71403847
O        3.13933000       1.37281000      -4.61426000      -0.01440100      -0.15124048       0.12613829
O        6.27867000       1.37281000      -4.61445000       0.02980184      -0.16453943       0.12140703
O        3.13933000       1.37281000      -9.84882000       0.00019418      -0.09576788       0.09080855
O        6.27867000       1.37281000      -9.84900000       0.01692790      -0.13789977       0.09757174
O        0.00000000       3.36856000      -1.99680000       0.14918333      -0.33681446       0.03526088
O        3.13934000       3.36856000      -1.99698000       0.02062788      -0.19269162       0.01433321
O        0.00000000       3.36856000      -7.23136000      -0.17444049      -0.45778227       0.01882985
O        3.13934000       3.36856000      -7.23154000       0.03907580      -0.34459411      -0.04135335
O        1.56967000       4.36645000      -4.61417000       0.16378268       0.18078278      -0.09373115
O        4.70900000       4.36645000      -4.61435000       0.26585505       0.46921633      -0.48890950
O        1.56967000       4.36645000      -9.84873000      -0.02829052      -0.47331354      -0.52275095
O        4.70900000       4.36645000      -9.84891000       0.34675336       0.38824514      -0.31001368
O        1.66132000       6.35467000      -2.11851000      -0.59618838      -0.66275951      -0.23021741
O        4.90538000       6.29972000      -2.21064000      -0.58302944      -0.87334511       1.13226301
O        1.38777000       6.09702000      -7.60067000       0.93036097       2.96288734       1.87688042
O        4.64501000       6.48680000      -7.54795000      -1.31714436      -1.56619106       1.19791490
O        3.41566000       7.27480000      -4.93154000       0.00936862      -0.16126820       0.69155599
O        0.37736000       7.36065000      -4.89306000      -1.66290534      -0.42550193       1.02300112
O        3.32906000       7.07442000      -9.99411000      -0.16888924       1.33675691      -0.99308762
O        0.22959000       7.46487000      -9.98821000       0.18045670       0.11290840      -0.64280999
O        6.25512000       9.32356000      -2.27312000       0.92852309       0.91028198       1.15108466
O        3.35998000       9.12705000      -2.26613000      -0.52203669      -0.58951298       1.13710042
O        0.22264000       9.14014000      -7.21212000       1.50579841      -0.35134314      -2.37802434
O        3.25843000       9.58090000      -7.35202000       0.46982575      -0.93261061      -0.36003417
O        1.71803000      10.21652000      -4.68366000       1.26275526       0.20107522       0.41540443
O        4.99257000      10.23958000      -4.96737000      -1.32904835       0.32451523      -0.17765262
O        1.43704000      10.20513000     -10.15788000       0.20494177       0.30858795      -1.17393744
O        4.33831000      10.28866000      -9.96017000       1.20320485       0.61354679       1.65414177
Zn       1.56967000       0.37493000      -0.00603000      -0.01093446       0.98867127      -1.38573825
Zn       4.70901000       0.37493000      -0.00622000       0.00801733       0.99192562      -1.38220306
Zn       1.56967000       0.37493000      -5.24059000      -0.00515062       0.98874426      -1.38605704
Zn       4.70901000       0.37493000      -5.24077000       0.00274446       1.00113419      -1.39660354
Zn       3.13933000       1.37281000      -2.62340000       0.00150605      -0.27758023       0.63005770
Zn       6.27867000       1.37281000      -2.62359000       0.00049737      -0.23195804       0.64433254
Zn       3.13933000       1.37281000      -7.85796000       0.01293627      -0.22388339       0.68672038
Zn       6.27867000       1.37281000      -7.85814000      -0.01907516      -0.20777357       0.68617019
Zn       0.00000000       3.36856000      -0.00594000      -0.09944496      -0.56331100      -0.16083829
Zn       3.13934000       3.36856000      -0.00613000       0.16067644      -0.54038008      -0.13593386
Zn       0.00000000       3.36856000      -5.24050000      -0.18259353      -0.44510284      -0.15980457
Zn       3.13934000       3.36856000      -5.24068000       0.22951656      -0.39143633      -0.17874412
Zn       1.56967000       4.36645000      -2.62331000      -0.14771814       0.00546821      -0.19707832
Zn       4.70900000       4.36645000      -2.62350000       0.13035617      -0.05494447      -0.33976067
Zn       1.56967000       4.36645000      -7.85787000       0.31367097      -2.88590227      -0.28046015
Zn       4.70900000       4.36645000      -7.85805000      -0.07335583       0.41501368      -0.11542563
Zn       1.80273000       6.10211000      -0.21136000      -0.52747553       0.67332111       0.77525544
Zn       5.07371000       6.34055000      -0.08086000      -0.93842802      -0.71630937      -0.04404827
Zn       1.77615000       6.24445000      -5.28248000       1.17235160      -0.60068111      -0.44735915
Zn       5.11926000       6.35981000      -5.56710000      -1.11606286      -0.02729016       0.72770455
Zn       3.26338000       7.14266000      -2.68684000       0.46419864       0.69562126      -1.55718386
Zn       0.05033000       7.45231000      -2.48751000       1.05189931       0.40894701      -1.08649091
Zn       2.86707000       7.20945000      -8.15240000       0.95288294       0.02801340       0.69074045
Zn       6.23287000       7.23710000      -8.05408000       0.81966848       1.22580960      -0.48969445
Zn       5.96888000       9.57392000     -10.38971000       1.02617182      -0.87288477      -1.84338195
Zn       3.07910000       9.26131000      -0.34073000      -0.85655945      -1.07114007       0.12994523
Zn       0.25382000       9.21823000      -5.36468000       0.36021248       0.54910718       1.38795806
Zn       3.30648000       9.22936000      -5.48512000      -0.26948298       0.49087050       1.09071042
Zn       1.85478000      10.12663000      -2.79295000      -2.20369752      -0.44945753      -1.12714776
Zn       4.69166000      10.06911000      -3.17035000       1.24953983       0.06899581      -0.38651406
Zn       1.87439000       9.95235000      -8.44909000      -0.45997411       0.04837498       1.24373289
Zn       5.05599000       9.80812000      -8.03081000      -2.37660762       0.93679084      -0.83385595
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.89314547 magmom=-0.0002699 free_energy=-276.89408815 stress="-0.01346102311069249 0.001405693873422922 -0.0004500390472805482 0.001405693873422922 0.01443424083822457 -0.0028896141473393295 -0.0004500390472805482 -0.0028896141473393295 0.0048218949956606435" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00835874       0.03690356       0.73892140
O        4.70901000       0.37493000      -1.99708000      -0.00601632       0.04687312       0.73498894
O        1.56967000       0.37493000      -7.23145000      -0.00108390       0.00652909       0.71049153
O        4.70901000       0.37493000      -7.23163000       0.00159362       0.02738658       0.70583343
O        3.13933000       1.37281000      -4.61426000      -0.00744557      -0.17074974       0.13762512
O        6.27867000       1.37281000      -4.61445000       0.02358148      -0.17501107       0.12845373
O        3.13933000       1.37281000      -9.84882000      -0.00822910      -0.08255573       0.07960996
O        6.27867000       1.37281000      -9.84900000       0.01944927      -0.09394927       0.08852625
O        0.00000000       3.36856000      -1.99680000       0.22104269      -0.36708102       0.09401966
O        3.13934000       3.36856000      -1.99698000      -0.14641453      -0.24821867       0.07583020
O        0.00000000       3.36856000      -7.23136000       0.12542973      -0.49604236      -0.04913671
O        3.13934000       3.36856000      -7.23154000      -0.18336124      -0.54991911      -0.06144357
O        1.56967000       4.36645000      -4.61417000       0.23278362       0.36660362      -0.04835267
O        4.70900000       4.36645000      -4.61435000       0.16588670       0.34163511      -0.37929179
O        1.56967000       4.36645000      -9.84873000      -0.00368639       0.61881817      -0.31763776
O        4.70900000       4.36645000      -9.84891000       0.21740652       0.49963423      -0.49959541
O        1.58965000       6.40895000      -2.20754000       0.59307949      -1.32628407       0.31000285
O        4.82148000       6.25316000      -2.09294000       0.44221468       0.79188332       0.77450684
O        1.51128000       6.29207000      -7.27402000      -0.25316078      -0.46253441      -0.61474934
O        4.62909000       6.15469000      -7.49993000       0.49860852       2.82531069       0.28246059
O        3.53358000       7.43552000      -4.90787000      -1.24708133      -2.53211646       1.40194778
O        0.15418000       7.31197000      -4.82691000       1.68864772       0.80123421       1.29034677
O        3.18386000       7.31918000     -10.06550000       0.07800501      -0.53590809      -0.12164604
O        0.14030000       7.53114000     -10.06891000       0.62352752      -0.41668634      -0.53325052
O        6.25654000       9.42419000      -2.24283000      -0.57880830       0.70146178       0.98708705
O        3.14363000       9.30786000      -2.09019000       1.27103142      -0.82252470      -1.41155054
O        0.38480000       9.00986000      -7.29064000       0.01997113       1.28097025       0.00072174
O        3.34212000       9.43776000      -7.54671000      -0.97224277      -1.34320165       1.10041831
O        1.81693000      10.19144000      -4.65855000       0.99153612       0.31316829      -1.05034744
O        4.87071000      10.22172000      -4.97978000       0.45156376      -0.00364594      -1.26638405
O        1.58526000      10.33104000     -10.21052000      -0.71373037      -0.00044249       0.56143527
O        4.52688000      10.22014000      -9.88615000      -0.57781714       0.64999645       1.54617337
Zn       1.56967000       0.37493000      -0.00603000      -0.00676436       0.97785102      -1.39693557
Zn       4.70901000       0.37493000      -0.00622000       0.00572430       0.99007148      -1.39305583
Zn       1.56967000       0.37493000      -5.24059000       0.00026255       0.99313455      -1.40026574
Zn       4.70901000       0.37493000      -5.24077000      -0.00162049       1.00785221      -1.39916142
Zn       3.13933000       1.37281000      -2.62340000      -0.00763252      -0.26621681       0.62072538
Zn       6.27867000       1.37281000      -2.62359000       0.00859784      -0.22421166       0.63820375
Zn       3.13933000       1.37281000      -7.85796000      -0.00437332      -0.17692135       0.73001040
Zn       6.27867000       1.37281000      -7.85814000       0.00144737      -0.19404739       0.71776431
Zn       0.00000000       3.36856000      -0.00594000      -0.24136353      -0.60195660      -0.24099456
Zn       3.13934000       3.36856000      -0.00613000       0.27245628      -0.54194853      -0.21232855
Zn       0.00000000       3.36856000      -5.24050000      -0.16038321      -0.41912697      -0.15798775
Zn       3.13934000       3.36856000      -5.24068000       0.21111209      -0.36229334      -0.20428464
Zn       1.56967000       4.36645000      -2.62331000      -0.16736791       0.03072950      -0.33556867
Zn       4.70900000       4.36645000      -2.62350000       0.14337158       0.12747198      -0.28714673
Zn       1.56967000       4.36645000      -7.85787000      -0.03743270      -0.14055058       0.18109643
Zn       4.70900000       4.36645000      -7.85805000       0.05036201      -1.59320106      -0.27595800
Zn       1.68131000       6.17384000      -0.27170000       0.02347572       0.34376774       0.85087403
Zn       4.97511000       6.36581000     -10.45324000      -1.49980672      -0.91493427      -0.67264637
Zn       1.76280000       6.26415000      -5.34477000       0.42297770       0.58037965       0.97639298
Zn       5.11030000       6.30237000      -5.53746000      -1.98451697      -0.80403293      -0.09421291
Zn       3.25682000       7.20154000      -2.71567000       0.78180710       0.93128049      -1.17170473
Zn       0.17508000       7.58787000      -2.42767000      -1.49609587      -0.77912336      -1.25279606
Zn       2.92838000       7.15629000      -8.16549000       1.62208948       0.26484068       0.33603651
Zn       0.07596000       7.36534000      -8.17636000      -0.69976858      -1.77792941       0.81738654
Zn       6.08572000       9.61560000     -10.43500000       2.07591193      -0.26113723      -1.78585252
Zn       3.09348000       9.23041000      -0.24320000       0.32952613       0.12385617       1.24216391
Zn       0.33687000       9.27647000      -5.29803000      -1.03966629      -0.27645740       0.25995886
Zn       3.31074000       9.11161000      -5.61341000      -0.40955186       2.05233951       0.36322329
Zn       1.66029000      10.16141000      -2.83969000      -0.73325199       0.06888328       0.04708203
Zn       4.60894000       9.98238000      -3.21884000      -0.05924100      -0.36127913       1.04938466
Zn       1.75915000       9.89619000      -8.38256000      -0.00126944       0.69253507      -0.56903581
Zn       5.08341000       9.84222000      -7.88478000      -0.37365535       0.82883733      -1.37638216
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.76037516 magmom=4.56e-05 free_energy=-277.76059752 stress="-0.00750283704302072 -0.0001585047033536142 0.0012680959662147132 -0.0001585047033536142 0.0208811398728906 -0.0017139282301029068 0.0012680959662147132 -0.0017139282301029068 0.007808676651237777" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00662889       0.01252110       0.74587317
O        4.70901000       0.37493000      -1.99708000      -0.00533459       0.00915850       0.74360064
O        1.56967000       0.37493000      -7.23145000       0.00216796       0.05290501       0.70147081
O        4.70901000       0.37493000      -7.23163000      -0.00130212       0.04971074       0.70074574
O        3.13933000       1.37281000      -4.61426000       0.01064219      -0.16369031       0.09421785
O        6.27867000       1.37281000      -4.61445000       0.00354410      -0.19375472       0.08932414
O        3.13933000       1.37281000      -9.84882000      -0.00030774      -0.08560227       0.12154491
O        6.27867000       1.37281000      -9.84900000       0.00515209      -0.09551503       0.12560889
O        0.00000000       3.36856000      -1.99680000       0.05371952      -0.51215110       0.11240714
O        3.13934000       3.36856000      -1.99698000       0.01993571      -0.42934790       0.09131362
O        0.00000000       3.36856000      -7.23136000       0.08589835      -0.27263250      -0.05483544
O        3.13934000       3.36856000      -7.23154000      -0.06873005      -0.26346658      -0.06597780
O        1.56967000       4.36645000      -4.61417000       0.10261954       0.14043458      -0.36357120
O        4.70900000       4.36645000      -4.61435000       0.25688395       0.30018888      -0.26940466
O        1.56967000       4.36645000      -9.84873000      -0.01511381       0.74615383      -0.05960415
O        4.70900000       4.36645000      -9.84891000       0.07642229       0.47305403       0.04264956
O        1.60886000       6.25428000      -2.22318000       0.37156910       0.96501881       0.35387771
O        4.82646000       6.34099000      -1.87381000       0.08485401       0.07856694      -1.22232827
O        1.56833000       6.45446000      -7.18036000      -0.63665237      -1.48586353      -1.71075476
O        4.71098000       6.30639000      -7.42139000       0.84085757       0.24449451      -0.58702800
O        3.40481000       7.18089000      -4.67440000       0.07636364       0.46511241      -1.19090120
O        0.19334000       7.37694000      -4.55246000      -0.10704705       0.06587816      -0.16909821
O        3.08966000       7.38479000     -10.14433000       0.45092156      -1.38738730       1.03309668
O        0.16565000       7.51950000     -10.21843000      -0.50645700      -0.19234138       0.82001628
O        6.16864000       9.63657000      -2.03957000      -0.26416918      -0.52180160      -0.83788518
O        3.15877000       9.29282000      -2.13547000      -0.69208319      -0.28994610       0.17710620
O        0.45581000       9.07570000      -7.35633000      -1.75083420      -0.00752404       1.98596272
O        3.29203000       9.06470000      -7.53747000      -0.22001564      -0.14109613      -0.60812764
O        2.04655000      10.23422000      -4.75175000      -1.38752532       0.07736698       0.88045315
O        4.85266000      10.20702000      -5.18329000       0.90419486      -0.41693762       1.17266686
O        1.61492000      10.44701000     -10.18504000       0.94204810       0.02232709       0.73075798
O        4.66323000      10.28287000      -9.57470000       0.13586991      -0.35515279      -1.86452559
Zn       1.56967000       0.37493000      -0.00603000      -0.00490440       0.98318818      -1.42278967
Zn       4.70901000       0.37493000      -0.00622000       0.00335948       0.98484960      -1.42301205
Zn       1.56967000       0.37493000      -5.24059000      -0.00573681       1.00898128      -1.36893546
Zn       4.70901000       0.37493000      -5.24077000       0.00345772       1.00950017      -1.36603292
Zn       3.13933000       1.37281000      -2.62340000      -0.00256524      -0.18508997       0.66619375
Zn       6.27867000       1.37281000      -2.62359000       0.00317338      -0.15261393       0.67439085
Zn       3.13933000       1.37281000      -7.85796000      -0.00249505      -0.25533076       0.67501502
Zn       6.27867000       1.37281000      -7.85814000       0.00117438      -0.25237187       0.67308528
Zn       0.00000000       3.36856000      -0.00594000      -0.09971533      -0.52093998      -0.34293335
Zn       3.13934000       3.36856000      -0.00613000       0.10615087      -0.46964247      -0.32303073
Zn       0.00000000       3.36856000      -5.24050000       0.08163240      -0.42782307      -0.04554870
Zn       3.13934000       3.36856000      -5.24068000      -0.03223610      -0.34618625      -0.07758522
Zn       1.56967000       4.36645000      -2.62331000      -0.14765763      -0.28999703      -0.37901157
Zn       4.70900000       4.36645000      -2.62350000       0.16437419       0.91926704       0.16442861
Zn       1.56967000       4.36645000      -7.85787000      -0.06413443       0.37940720       0.20158830
Zn       4.70900000       4.36645000      -7.85805000       0.02883926      -0.11369096      -0.06825965
Zn       1.58319000       6.24610000      -0.28039000       0.33840374      -0.41761351       0.36422081
Zn       4.82656000       6.34391000     -10.40516000      -0.42699696      -0.19667258      -0.39886597
Zn       1.77712000       6.29998000      -5.33187000      -0.39839264       0.02707399       1.73833258
Zn       5.02242000       6.23084000      -5.50089000      -0.17525653       0.61763198       1.37411337
Zn       3.28877000       7.28801000      -2.79203000       0.22801235      -0.35105816       0.94677338
Zn       0.21492000       7.65243000      -2.44011000      -1.03625345      -1.40394025      -0.82017749
Zn       3.05141000       7.12823000      -8.15444000       0.88477448       0.72001366      -0.07341799
Zn       0.14393000       7.39353000      -8.23991000      -0.54058035      -1.13775169       0.43057058
Zn       6.25507000       9.63650000      -0.08004000      -1.49081941       0.24218359       0.38044408
Zn       3.11314000       9.22008000      -0.12116000       0.83985809       1.77221312       0.02581952
Zn       0.36214000       9.31499000      -5.22277000      -0.30262305      -0.20173684      -0.54388223
Zn       3.29684000       9.09101000      -5.68439000       0.06826659      -0.35624339       1.58144419
Zn       1.47041000      10.18992000      -2.89306000       1.38966509      -0.24579767      -0.67697943
Zn       4.54687000       9.89946000      -3.22432000       0.51223095       0.51806157      -1.33529497
Zn       1.68370000       9.89420000      -8.36185000       2.11155515       1.27136357      -1.31830769
Zn       5.06871000       9.90715000      -7.82490000      -0.80928186      -0.01791528       0.36899283
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.57341435 magmom=0.0003386 free_energy=-277.57363566 stress="-0.00858563652185331 0.0033499583568508406 -2.1587975726876867e-05 0.0033499583568508406 0.021530615440372308 -0.003197944292459869 -2.1587975726876867e-05 -0.003197944292459869 0.005879146773029732" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00481823       0.01352491       0.72554028
O        4.70901000       0.37493000      -1.99708000      -0.00107184       0.01762527       0.72582674
O        1.56967000       0.37493000      -7.23145000       0.01227775       0.03544008       0.72007736
O        4.70901000       0.37493000      -7.23163000      -0.00812460       0.03202749       0.72253524
O        3.13933000       1.37281000      -4.61426000       0.01432109      -0.11803487       0.09290805
O        6.27867000       1.37281000      -4.61445000      -0.00008822      -0.15770752       0.10020454
O        3.13933000       1.37281000      -9.84882000       0.01275136      -0.12777742       0.12262797
O        6.27867000       1.37281000      -9.84900000      -0.01202413      -0.14928768       0.11530443
O        0.00000000       3.36856000      -1.99680000      -0.01281215      -0.43004309       0.01465736
O        3.13934000       3.36856000      -1.99698000       0.13841211      -0.39382891       0.00426448
O        0.00000000       3.36856000      -7.23136000      -0.12069896      -0.41840771       0.04699532
O        3.13934000       3.36856000      -7.23154000       0.17238221      -0.23816872       0.02490364
O        1.56967000       4.36645000      -4.61417000       0.00166651       0.18478379      -0.32657247
O        4.70900000       4.36645000      -4.61435000       0.25919846       0.22808970      -0.16273730
O        1.56967000       4.36645000      -9.84873000      -0.08438130       0.36223336      -0.37016066
O        4.70900000       4.36645000      -9.84891000       0.05642750       0.30560093       0.15074292
O        1.70584000       6.28765000      -2.17147000      -0.08957696       0.38830047      -0.13202401
O        4.85684000       6.43440000      -1.91930000       0.11944504      -0.51854846      -0.64908207
O        1.52440000       6.28381000      -7.41473000       0.86602712      -0.31778128       1.13885382
O        4.92323000       6.50776000      -7.42683000      -0.63564992      -1.62842306       0.67618261
O        3.33855000       7.06723000      -4.69701000       1.14198814       1.59797359      -0.67792231
O        0.23268000       7.45122000      -4.38939000      -0.22192641      -0.50447549      -1.72906902
O        3.09132000       7.21882000     -10.03271000      -0.40012074       1.24983679      -0.49223072
O        0.09181000       7.48695000     -10.19070000      -0.37782433       0.39675274       0.25685402
O        6.05751000       9.70764000      -2.05024000       0.67906860      -0.40582766      -0.81527053
O        3.06632000       9.22904000      -2.16631000      -0.15011140       0.35080659       0.50529259
O        0.27455000       9.17269000      -7.11152000       1.34226266      -0.12500651      -1.75616244
O        3.17992000       8.85294000      -7.56347000       0.15900210       2.96394602       0.75802872
O        2.00241000      10.28000000      -4.70220000       0.08778124      -0.09085246      -0.42183539
O        4.95476000      10.12832000      -5.12530000      -1.52006720       0.22225029       0.59551988
O        1.76021000      10.54445000     -10.06442000      -0.63671181      -0.00187206      -1.05664690
O        4.78232000      10.26455000      -9.63801000      -0.40202983      -0.40574986      -0.18511851
Zn       1.56967000       0.37493000      -0.00603000      -0.00631522       1.00413983      -1.40369256
Zn       4.70901000       0.37493000      -0.00622000       0.00573145       0.99337562      -1.40276377
Zn       1.56967000       0.37493000      -5.24059000      -0.01021963       1.00406683      -1.38449704
Zn       4.70901000       0.37493000      -5.24077000       0.00834921       0.99772416      -1.38932301
Zn       3.13933000       1.37281000      -2.62340000       0.00170333      -0.19231556       0.68771267
Zn       6.27867000       1.37281000      -2.62359000       0.00107174      -0.17824623       0.68439985
Zn       3.13933000       1.37281000      -7.85796000       0.00871173      -0.25507810       0.65224389
Zn       6.27867000       1.37281000      -7.85814000      -0.00811643      -0.19777588       0.66883863
Zn       0.00000000       3.36856000      -0.00594000       0.10758277      -0.41590173      -0.23241882
Zn       3.13934000       3.36856000      -0.00613000      -0.11797518      -0.38476068      -0.24403161
Zn       0.00000000       3.36856000      -5.24050000       0.16859004      -0.50066049      -0.18606315
Zn       3.13934000       3.36856000      -5.24068000      -0.12791504      -0.43923420      -0.15777241
Zn       1.56967000       4.36645000      -2.62331000      -0.08766285       0.21696066      -0.13173925
Zn       4.70900000       4.36645000      -2.62350000       0.15027013       0.95544157       0.30576327
Zn       1.56967000       4.36645000      -7.85787000      -0.12447580       0.14396262      -0.07059991
Zn       4.70900000       4.36645000      -7.85805000       0.20288372       0.41591885       0.01416859
Zn       1.52428000       6.27943000      -0.26547000       0.25277642      -0.66347046       0.48368858
Zn       4.69241000       6.31104000     -10.39536000       1.04897698      -0.36368055      -1.14992968
Zn       1.75697000       6.32504000      -5.24339000      -2.04076487      -0.67884447      -0.62378639
Zn       4.93969000       6.20237000      -5.41533000       0.58555646       0.66235308       0.20031567
Zn       3.32692000       7.34056000      -2.80668000      -0.11211480      -0.55178497       1.09991251
Zn       0.18860000       7.63143000      -2.48678000      -0.65489709      -1.23369837       0.51608136
Zn       3.18898000       7.11793000      -8.14787000      -0.19581296      -1.64818785       0.68404581
Zn       0.16726000       7.35846000      -8.26446000       0.06609785       0.41555558       0.69726911
Zn       0.05188000       9.66399000      -0.15151000      -0.28282285       0.15809631       0.77826122
Zn       3.17524000       9.28637000      -0.02181000       1.18609281      -0.01585224      -0.73590492
Zn       0.36788000       9.32829000      -5.18905000       0.56836517      -0.73734176      -0.24265473
Zn       3.28740000       9.06858000      -5.66658000       0.04380919       0.17858946       1.08549075
Zn       1.38734000      10.19819000      -2.95948000       0.87984066      -0.44823530       0.58576238
Zn       4.51842000       9.85857000      -3.28565000      -0.39000670       0.42454771      -0.05020697
Zn       1.71027000       9.93872000      -8.38229000      -0.30087802      -0.80510337       2.28874949
Zn       5.01400000       9.96025000      -7.77518000      -1.22104253      -0.17795933      -0.74980721
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.78790267 magmom=-4.76e-05 free_energy=-277.78821301 stress="-0.01050200639028074 0.0007927055628647457 0.0008527462342558731 0.0007927055628647457 0.019755117799806557 -0.0017603508960152717 0.0008527462342558731 -0.0017603508960152717 0.007653481558030235" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00628246       0.05546673       0.71680631
O        4.70901000       0.37493000      -1.99708000      -0.00005853       0.05665014       0.71624952
O        1.56967000       0.37493000      -7.23145000       0.01153621       0.02535952       0.72571149
O        4.70901000       0.37493000      -7.23163000      -0.00544378      -0.00190776       0.73351971
O        3.13933000       1.37281000      -4.61426000       0.00546217      -0.09550120       0.13390900
O        6.27867000       1.37281000      -4.61445000       0.00482818      -0.11303611       0.13733454
O        3.13933000       1.37281000      -9.84882000       0.01425733      -0.11068289       0.08046484
O        6.27867000       1.37281000      -9.84900000      -0.01980877      -0.11003451       0.07433795
O        0.00000000       3.36856000      -1.99680000       0.05158912      -0.26535545       0.01751601
O        3.13934000       3.36856000      -1.99698000       0.11216607      -0.22949613       0.00330549
O        0.00000000       3.36856000      -7.23136000      -0.08498723      -0.67001397       0.04232226
O        3.13934000       3.36856000      -7.23154000       0.27989457      -0.51819613       0.02939598
O        1.56967000       4.36645000      -4.61417000       0.08413989       0.28858184       0.01827448
O        4.70900000       4.36645000      -4.61435000       0.12851579       0.01211571       0.02033449
O        1.56967000       4.36645000      -9.84873000      -0.14328920       0.32495743      -0.65284248
O        4.70900000       4.36645000      -9.84891000      -0.04026895       0.29415009      -0.10977142
O        1.77656000       6.42631000      -2.13532000      -0.85523151      -0.97977520      -0.23086023
O        4.90708000       6.39479000      -2.13395000      -0.53714517      -1.07108060       0.83910749
O        1.65016000       6.12024000      -7.41370000       0.38130611       2.87126578       1.05424632
O        5.02026000       6.35460000      -7.30760000      -0.80679495      -0.56854258      -0.29938332
O        3.42043000       7.30814000      -4.90718000      -1.50963314      -1.01593078       1.44186289
O        0.20962000       7.41191000      -4.57486000      -0.66433979      -0.24862883       0.16719814
O        3.03119000       7.29353000      -9.98778000       0.17669876       0.33517057      -0.04089481
O        6.19484000       7.52296000     -10.10548000       0.38722359      -0.71232237      -0.70815617
O        6.07470000       9.65134000      -2.23735000      -0.46372608      -1.10392878       1.28765382
O        2.92456000       9.22558000      -2.07707000       1.12058107       0.23067737      -0.45013190
O        0.31086000       9.26806000      -7.19872000      -0.54237431      -0.39514235      -0.65921505
O        3.15445000       9.18479000      -7.47130000       1.41037415      -1.03656627       0.10566315
O        1.93850000      10.32601000      -4.73459000       0.33264210       0.11141482      -0.47601667
O        4.83082000      10.08285000      -5.01855000       1.25087081       0.58188202      -2.23477590
O        1.78809000      10.61857000     -10.10008000      -0.66536758      -1.00689236       0.42366839
O        4.82003000      10.17099000      -9.78705000       0.46757712       0.65775586       1.63900756
Zn       1.56967000       0.37493000      -0.00603000      -0.00403819       0.99167467      -1.38421060
Zn       4.70901000       0.37493000      -0.00622000       0.00392153       0.97874688      -1.37985791
Zn       1.56967000       0.37493000      -5.24059000      -0.00647722       0.97956335      -1.42335709
Zn       4.70901000       0.37493000      -5.24077000       0.00433442       0.97740865      -1.43067214
Zn       3.13933000       1.37281000      -2.62340000       0.00053044      -0.27149238       0.65459047
Zn       6.27867000       1.37281000      -2.62359000       0.00356683      -0.25987858       0.65442780
Zn       3.13933000       1.37281000      -7.85796000       0.01192371      -0.18354122       0.71125980
Zn       6.27867000       1.37281000      -7.85814000      -0.00673695      -0.13952170       0.72427119
Zn       0.00000000       3.36856000      -0.00594000       0.17005268      -0.50535582      -0.17404649
Zn       3.13934000       3.36856000      -0.00613000      -0.18710850      -0.50979129      -0.18212133
Zn       0.00000000       3.36856000      -5.24050000       0.07898705      -0.53818272      -0.35315110
Zn       3.13934000       3.36856000      -5.24068000      -0.06348108      -0.46329262      -0.32693327
Zn       1.56967000       4.36645000      -2.62331000       0.02400219       0.60757039       0.01973560
Zn       4.70900000       4.36645000      -2.62350000       0.12933720       0.59690585       0.08551073
Zn       1.56967000       4.36645000      -7.85787000      -0.22156855      -1.51384850      -0.29696313
Zn       4.70900000       4.36645000      -7.85805000       0.23057809       0.24379521       0.28584860
Zn       1.47401000       6.27664000      -0.21782000      -0.07387732       0.15669833       0.61003951
Zn       4.60187000       6.25704000     -10.45289000       0.80637789       0.47363278      -1.02048567
Zn       1.63205000       6.31893000      -5.17353000       0.79336096      -0.31795737      -0.87214062
Zn       4.89129000       6.20888000      -5.30286000       1.06127615       0.31862523      -0.19240823
Zn       3.36196000       7.37069000      -2.75293000      -0.43289163       0.38867866      -0.25396588
Zn       0.12098000       7.53166000      -2.52361000       0.48610213       0.13715836      -0.45420556
Zn       3.33367000       7.03798000      -8.09435000      -0.49922539       0.44573575       0.99650504
Zn       0.19759000       7.33361000      -8.24127000       0.40829514       0.09990782       1.43498870
Zn       0.11567000       9.70391000      -0.18832000       0.49984926       0.12581237      -0.24733344
Zn       3.30800000       9.36862000     -10.42901000      -1.06009386      -0.29625351      -1.43151397
Zn       0.39159000       9.30361000      -5.17742000      -0.90500374      -0.04487216      -1.26199626
Zn       3.27781000       9.05229000      -5.57239000      -0.66451187       1.15443253       0.22915518
Zn       1.36279000      10.18067000      -2.99975000       1.66507891       0.04551109       0.52046443
Zn       4.45811000       9.83921000      -3.33677000      -1.37474226       0.06595731       3.21722167
Zn       1.72562000       9.96002000      -8.30156000      -1.14385937       1.00509291      -0.89835673
Zn       4.88275000      10.00117000      -7.75469000       0.37856485      -0.34133388      -1.10614116
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.51632355 magmom=-0.000375 free_energy=-276.51848372 stress="-0.012755491538626752 -0.002725720706010192 0.000397300698147848 -0.002725720706010192 0.016338504613136344 -0.0036043072374358797 0.000397300698147848 -0.0036043072374358797 0.013809386463867195" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00510712       0.03001602       0.72935516
O        4.70901000       0.37493000      -1.99708000       0.00077654       0.04439474       0.72521933
O        1.56967000       0.37493000      -7.23145000       0.01007720       0.00517421       0.72494004
O        4.70901000       0.37493000      -7.23163000       0.00223232       0.02545596       0.71832528
O        3.13933000       1.37281000      -4.61426000      -0.00052873      -0.10702629       0.12341951
O        6.27867000       1.37281000      -4.61445000       0.00525743      -0.12776022       0.12414544
O        3.13933000       1.37281000      -9.84882000      -0.00194697      -0.07882781       0.08768866
O        6.27867000       1.37281000      -9.84900000      -0.00823655      -0.07986995       0.08746739
O        0.00000000       3.36856000      -1.99680000       0.15797638      -0.45087903       0.09866129
O        3.13934000       3.36856000      -1.99698000      -0.02603899      -0.39190501       0.07180086
O        0.00000000       3.36856000      -7.23136000       0.32920045      -0.62626825      -0.03055847
O        3.13934000       3.36856000      -7.23154000      -0.06972158      -0.54972916      -0.05142992
O        1.56967000       4.36645000      -4.61417000      -0.02452977       0.09172292       0.06193198
O        4.70900000       4.36645000      -4.61435000       0.01639000      -0.32086023       0.00852887
O        1.56967000       4.36645000      -9.84873000      -0.08875693       0.58188546      -0.10721722
O        4.70900000       4.36645000      -9.84891000      -0.20574729       0.18511185      -0.27008145
O        1.68750000       6.40231000      -2.14595000       0.03310366      -0.52800223       0.14807582
O        4.85167000       6.15431000      -2.22608000      -0.53048700       2.15086494       1.10463541
O        1.86803000       6.45295000      -7.16787000      -1.76939698      -1.17541896      -0.55256455
O        4.95149000       6.03778000      -7.17630000       0.95280290       2.46826603      -0.02413831
O        3.23451000       7.33557000      -4.81654000      -0.12157260      -1.03718457       1.51742008
O        0.01827000       7.34638000      -4.81528000       0.74838442       1.46535040       1.59872215
O        2.97742000       7.48343000      -9.95575000       0.70448879      -1.26815572       0.37844496
O        6.06184000       7.41703000     -10.12722000       0.86346446      -0.79756047       0.48029668
O        6.06148000       9.34071000      -2.23745000       0.38318015       0.43089908      -0.00407531
O        2.98755000       9.29405000      -2.04492000      -0.04899404       0.00551732       0.08448752
O        0.22235000       9.26022000      -7.48237000      -0.56210666      -1.16997756       1.50767757
O        3.22768000       9.44056000      -7.30834000      -2.65728724      -1.60111927       0.09589387
O        1.90728000      10.41250000      -4.87366000      -0.96450244      -0.01540157       1.43093612
O        4.88426000      10.15319000      -5.21166000       0.29915221      -0.13359756       2.19979621
O        1.71193000      10.52094000     -10.08791000       1.89321280       0.17562375       0.50259000
O        4.95927000      10.18609000      -9.64657000      -0.09232706       0.53462182      -1.41413218
Zn       1.56967000       0.37493000      -0.00603000       0.00167945       0.97493140      -1.40204816
Zn       4.70901000       0.37493000      -0.00622000       0.00014305       0.97682986      -1.39997381
Zn       1.56967000       0.37493000      -5.24059000      -0.00478798       0.97834369      -1.41904104
Zn       4.70901000       0.37493000      -5.24077000       0.00496251       0.98551461      -1.41178059
Zn       3.13933000       1.37281000      -2.62340000      -0.00291207      -0.23638822       0.66772390
Zn       6.27867000       1.37281000      -2.62359000       0.00790779      -0.22263718       0.66775156
Zn       3.13933000       1.37281000      -7.85796000      -0.01070459      -0.18678530       0.71465468
Zn       6.27867000       1.37281000      -7.85814000       0.02022789      -0.16826366       0.72527990
Zn       0.00000000       3.36856000      -0.00594000       0.00084908      -0.58394000      -0.27501692
Zn       3.13934000       3.36856000      -0.00613000      -0.02729287      -0.62160453      -0.25815572
Zn       0.00000000       3.36856000      -5.24050000      -0.06059983      -0.52991394      -0.30946630
Zn       3.13934000       3.36856000      -5.24068000       0.06849003      -0.38065193      -0.30455538
Zn       1.56967000       4.36645000      -2.62331000       0.05240487       0.46312096       0.09017092
Zn       4.70900000       4.36645000      -2.62350000      -0.13566644      -1.55365227      -0.39205691
Zn       1.56967000       4.36645000      -7.85787000       0.06622353       0.62334604       0.39413962
Zn       4.70900000       4.36645000      -7.85805000      -0.11287547      -1.71586493      -0.39091547
Zn       1.40740000       6.28019000      -0.11746000       0.28790745       0.75551892       0.04613403
Zn       4.53818000       6.21090000      -0.12532000       0.11514261       0.91047965       0.04099328
Zn       1.50839000       6.28156000      -5.13748000       1.67845315      -0.28463012      -0.80594345
Zn       4.88122000       6.23857000      -5.17062000      -1.59020435      -0.51527368      -0.65529221
Zn       3.37808000       7.41890000      -2.69001000      -1.06232860      -0.80751844      -0.29244080
Zn       0.05199000       7.39628000      -2.58927000       0.33424305       0.00578534      -0.33180729
Zn       3.49556000       6.95366000      -7.96682000      -0.55905686       1.37860552      -0.90444097
Zn       0.26424000       7.31210000      -8.13076000      -0.11029608       0.24624616       0.32400097
Zn       0.21166000       9.75545000      -0.24726000      -1.68911607      -0.90302196      -0.24364569
Zn       3.43128000       9.45957000     -10.43308000      -1.05541659       0.00463860      -0.39623031
Zn       0.37496000       9.26427000      -5.23422000      -1.06603581       0.36461947      -1.61923521
Zn       3.23000000       9.11555000      -5.43756000       0.16030483       0.38422655      -0.47812689
Zn       1.41974000      10.15177000      -3.01527000       0.13040858      -0.35282607      -0.04746757
Zn       4.31109000       9.82670000      -3.25851000       1.77801851       1.01077419      -1.28745307
Zn       1.70431000      10.03462000      -8.22701000       0.41224992       0.50470283      -0.88892300
Zn       4.76270000      10.04678000      -7.80120000       3.13505130       0.75992781      -0.31309488
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.0328355 magmom=0.0005178 free_energy=-276.03301887 stress="-0.007144312937411701 0.004713194046127977 -0.0013394337691236895 0.004713194046127977 0.017075967739648597 -0.0021188256312871046 -0.0013394337691236895 -0.0021188256312871046 0.005851111330858835" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00158450       0.01325924       0.71449640
O        4.70901000       0.37493000      -1.99708000       0.00146388       0.00737637       0.71663506
O        1.56967000       0.37493000      -7.23145000       0.01437814       0.02209120       0.73702254
O        4.70901000       0.37493000      -7.23163000      -0.00496824       0.04343996       0.73105481
O        3.13933000       1.37281000      -4.61426000       0.00289864      -0.07082931       0.08482136
O        6.27867000       1.37281000      -4.61445000      -0.00476669      -0.11578254       0.09427132
O        3.13933000       1.37281000      -9.84882000      -0.01007058      -0.16597337       0.12944979
O        6.27867000       1.37281000      -9.84900000       0.00008000      -0.14363196       0.11651405
O        0.00000000       3.36856000      -1.99680000      -0.06799026      -0.46189146       0.01925902
O        3.13934000       3.36856000      -1.99698000       0.04040449      -0.53404084       0.01643088
O        0.00000000       3.36856000      -7.23136000       0.27560705      -0.48175899       0.02658761
O        3.13934000       3.36856000      -7.23154000      -0.05820342      -0.28746115       0.04015877
O        1.56967000       4.36645000      -4.61417000      -0.22167727      -0.44732728      -0.03718945
O        4.70900000       4.36645000      -4.61435000       0.10172643      -0.38015482       0.22483019
O        1.56967000       4.36645000      -9.84873000       0.04836857       0.28570983       0.24516463
O        4.70900000       4.36645000      -9.84891000      -0.28107052       0.06597014      -0.07281098
O        1.58521000       6.26590000      -2.11548000       0.25626813       0.31041567       0.75084423
O        4.68588000       6.24913000      -2.10870000       0.75534512      -0.36586150      -0.63190870
O        1.80534000       6.60047000      -7.03832000       0.66527561      -1.60706075      -0.89848208
O        5.05941000       6.13911000      -7.07471000       0.41929152       0.12980998      -0.03559027
O        3.04640000       7.08396000      -4.41807000       0.93441286       1.35506822      -2.08094127
O        6.21135000       7.51038000      -4.72157000       0.57251027      -1.40001814       1.04745170
O        3.07509000       7.43299000      -9.84493000       0.32986600      -0.71358143       0.22637874
O        6.08879000       7.17170000     -10.04913000      -0.47621702       0.86431542       1.27698295
O        6.10918000       9.13916000      -2.19160000       0.50847585       1.70893098       0.16159388
O        3.03437000       9.35664000      -1.97433000      -0.35184827      -0.25705419       0.17341332
O        0.03190000       9.06817000      -7.45529000       0.89507351       1.70299252       1.05770892
O        2.98870000       9.39469000      -7.17332000       2.08918263      -0.14367507      -0.72782595
O        1.71661000      10.49274000      -4.76454000       0.34179433      -0.31141649      -0.69600084
O        4.96943000      10.22753000      -5.00907000      -1.68326122      -0.15889053       1.27104109
O        1.90516000      10.42696000     -10.00607000      -1.22694133       0.52008496      -0.43727339
O        5.09171000      10.34000000      -9.72451000      -1.03617470       0.35338620      -0.13768108
Zn       1.56967000       0.37493000      -0.00603000       0.00379748       0.99940356      -1.39738224
Zn       4.70901000       0.37493000      -0.00622000      -0.00332127       1.00372948      -1.40270798
Zn       1.56967000       0.37493000      -5.24059000      -0.01133210       0.99309692      -1.39982236
Zn       4.70901000       0.37493000      -5.24077000       0.01043721       0.99315711      -1.39031623
Zn       3.13933000       1.37281000      -2.62340000       0.00491940      -0.16909960       0.71981384
Zn       6.27867000       1.37281000      -2.62359000      -0.00517387      -0.18010876       0.70353791
Zn       3.13933000       1.37281000      -7.85796000      -0.00935404      -0.24731939       0.63411462
Zn       6.27867000       1.37281000      -7.85814000       0.01777931      -0.18819423       0.66198949
Zn       0.00000000       3.36856000      -0.00594000      -0.03661129      -0.39061733      -0.21865568
Zn       3.13934000       3.36856000      -0.00613000      -0.00393570      -0.46323563      -0.21653738
Zn       0.00000000       3.36856000      -5.24050000      -0.00200412      -0.55667398      -0.27960389
Zn       3.13934000       3.36856000      -5.24068000      -0.00535427      -0.41296080      -0.22640840
Zn       1.56967000       4.36645000      -2.62331000       0.10390628       0.20483292       0.20936515
Zn       4.70900000       4.36645000      -2.62350000      -0.06557347      -0.56596369      -0.07434587
Zn       1.56967000       4.36645000      -7.85787000       0.01641064       0.45458030       0.14674520
Zn       4.70900000       4.36645000      -7.85805000       0.19517822      -0.23918391      -0.09758952
Zn       1.36203000       6.31668000      -0.01513000       1.71223291      -0.20953832      -0.72491799
Zn       4.48276000       6.21204000      -0.25981000       0.10624696       0.57341550       2.28869776
Zn       1.46426000       6.22805000      -5.14606000       0.02964003       0.53941844      -0.23143315
Zn       4.80123000       6.25185000      -5.06896000      -0.85016534       0.32141578      -0.60563023
Zn       3.33317000       7.43203000      -2.63619000      -1.97946533      -0.01774375       1.26982286
Zn       0.00750000       7.26015000      -2.67581000       0.63684515       0.07152547       0.01023669
Zn       3.61168000       6.94119000      -7.87964000      -2.08504259       1.33921166      -1.16708922
Zn       0.32384000       7.29456000      -8.00188000      -0.78134723      -0.72130872      -1.06822438
Zn       0.24519000       9.76595000      -0.31721000       0.25130545      -0.67738823      -0.15902112
Zn       3.49614000       9.54014000     -10.46494000       0.36340659      -0.82253329       0.02204732
Zn       0.30757000       9.24254000      -5.37871000      -0.20287115       0.69304258      -1.04859605
Zn       3.18186000       9.22282000      -5.32825000       0.17963987      -0.17002407       0.02128674
Zn       1.48819000      10.10199000      -3.02506000      -1.16786958      -0.92258088       1.62982412
Zn       4.25985000       9.86695000      -3.23680000       2.81423959       0.78720409      -0.76408130
Zn       1.68284000      10.13537000      -8.20350000      -1.34291722      -0.59253094       0.00554176
Zn       4.76552000      10.11496000      -7.85685000      -0.72129550      -0.76346917       0.04293228
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.53180825 magmom=0.0003337 free_energy=-276.53193058 stress="-0.005498159912982299 0.0011414419897644284 0.0007259388415112743 0.0011414419897644284 0.022596452070261043 -0.0007015839985473841 0.0007259388415112743 -0.0007015839985473841 -0.0036320398915160603" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00195595       0.03850980       0.69610485
O        4.70901000       0.37493000      -1.99708000       0.00050595       0.01911088       0.70142308
O        1.56967000       0.37493000      -7.23145000       0.01291245       0.02521893       0.74681583
O        4.70901000       0.37493000      -7.23163000      -0.00564743       0.02592943       0.74619210
O        3.13933000       1.37281000      -4.61426000      -0.00363613      -0.05391402       0.09412937
O        6.27867000       1.37281000      -4.61445000      -0.00223482      -0.09003870       0.10246974
O        3.13933000       1.37281000      -9.84882000      -0.00889105      -0.20243939       0.11876846
O        6.27867000       1.37281000      -9.84900000      -0.00196987      -0.18193387       0.10844912
O        0.00000000       3.36856000      -1.99680000      -0.12897821      -0.38193338      -0.06431569
O        3.13934000       3.36856000      -1.99698000       0.09492639      -0.42191295      -0.06340433
O        0.00000000       3.36856000      -7.23136000       0.11280879      -0.44136734       0.08740701
O        3.13934000       3.36856000      -7.23154000       0.14303046      -0.31433109       0.12585331
O        1.56967000       4.36645000      -4.61417000      -0.17151945      -0.44832504       0.22771494
O        4.70900000       4.36645000      -4.61435000       0.08002396      -0.31492337       0.32127797
O        1.56967000       4.36645000      -9.84873000       0.02484593       0.04419672       0.20107609
O        4.70900000       4.36645000      -9.84891000      -0.23557029       0.06191680      -0.05508462
O        1.55596000       6.21471000      -1.93724000       0.37386967       0.72348537       0.01776893
O        4.68370000       6.33246000      -2.10861000       0.04931245      -0.89517945      -0.24156498
O        1.84401000       6.38029000      -7.10619000       0.35555294      -0.87443313      -0.24402987
O        5.20306000       6.31457000      -6.97464000      -1.56190031      -0.90957354       0.07447925
O        3.05500000       7.14441000      -4.43848000       0.06127658       1.36252210      -0.61056571
O        0.01643000       7.47279000      -4.49011000       0.03175776      -0.05221081      -2.78388465
O        3.21008000       7.24020000      -9.70723000      -1.20990876       0.65428911      -0.68130826
O        6.06488000       7.09693000      -9.73798000       0.22541819       0.43171033      -0.97705624
O        6.24689000       9.27493000      -2.13668000      -0.99500507      -0.46855293      -0.52471481
O        3.02090000       9.35580000      -1.89763000       0.89355946      -0.26877922      -0.81062090
O        0.05283000       9.18382000      -7.27966000       0.41973456       0.66262619      -3.30831975
O        3.13785000       9.32197000      -7.21330000       0.08253422       0.19733999      -0.31362519
O        1.58582000      10.48861000      -4.75742000       0.46902462      -0.78129208       0.01262877
O        4.82331000      10.28970000      -4.76284000       1.06532682       0.33226159      -3.62845147
O        1.88779000      10.44769000      -9.98974000      -0.68675186      -0.14314636      -0.06400622
O        5.02664000      10.54804000      -9.85680000       0.41329602      -0.35096922       1.02038213
Zn       1.56967000       0.37493000      -0.00603000       0.00160874       1.01088063      -1.37567603
Zn       4.70901000       0.37493000      -0.00622000      -0.00292792       1.01157987      -1.38146140
Zn       1.56967000       0.37493000      -5.24059000      -0.00956307       0.98543362      -1.40959070
Zn       4.70901000       0.37493000      -5.24077000       0.00714397       0.98433743      -1.40825390
Zn       3.13933000       1.37281000      -2.62340000       0.00863597      -0.20455092       0.71357511
Zn       6.27867000       1.37281000      -2.62359000      -0.01079515      -0.21456103       0.70086244
Zn       3.13933000       1.37281000      -7.85796000       0.00232588      -0.22975553       0.62432159
Zn       6.27867000       1.37281000      -7.85814000       0.00640233      -0.17753276       0.64634303
Zn       0.00000000       3.36856000      -0.00594000       0.02115061      -0.27730440      -0.10317145
Zn       3.13934000       3.36856000      -0.00613000      -0.06259947      -0.37862836      -0.10001501
Zn       0.00000000       3.36856000      -5.24050000      -0.04241313      -0.56273052      -0.34554101
Zn       3.13934000       3.36856000      -5.24068000       0.00560767      -0.48878142      -0.29068925
Zn       1.56967000       4.36645000      -2.62331000       0.11929927      -0.01817368       0.24280583
Zn       4.70900000       4.36645000      -2.62350000      -0.08573444      -0.30697586       0.07339825
Zn       1.56967000       4.36645000      -7.85787000       0.04079527       0.59136070       0.06389945
Zn       4.70900000       4.36645000      -7.85805000       0.39274357       0.45050624       0.09936251
Zn       1.40230000       6.34607000     -10.42533000       0.55931474      -0.00727280       0.16246246
Zn       4.44426000       6.24172000      -0.26230000       1.21752754      -0.18203703       1.97956269
Zn       1.43516000       6.20890000      -5.16959000       0.36421848       0.85642573      -0.39992458
Zn       4.67733000       6.27364000      -5.01441000       0.36111505       0.58431557      -0.86525289
Zn       3.18485000       7.43676000      -2.53000000      -1.47519315      -0.28461073       0.08320669
Zn       0.00296000       7.14514000      -2.73787000       1.00154533       0.71433552       2.48360885
Zn       3.61749000       6.99974000      -7.85741000      -0.66941389       0.58802908       0.28621216
Zn       0.33854000       7.25442000      -7.93711000      -0.06386919       0.25286728      -0.04428566
Zn       0.27379000       9.74061000      -0.38050000      -0.04767787       0.49747213       1.67207921
Zn       3.56283000       9.57362000      -0.02337000      -0.71340761      -0.30754103       0.28690330
Zn       0.22754000       9.25612000      -5.54059000      -0.29101100       0.54031608       3.92052427
Zn       3.14466000       9.30630000      -5.23550000      -0.42743185      -0.17279178      -1.10732718
Zn       1.49296000      10.01186000      -2.96208000      -0.39525093       0.15461291      -0.33542515
Zn       4.34190000       9.93379000      -3.20125000       0.23398704      -0.70698066       4.67550309
Zn       1.60375000      10.19151000      -8.18128000       0.11037848      -1.20079885       0.52076875
Zn       4.74087000      10.13935000      -7.90621000      -0.05225932      -0.48530682      -1.10077369
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.22834725 magmom=-0.0003224 free_energy=-276.22937606 stress="-0.012767838117489026 -0.0037113099222674667 0.002111838742416881 -0.0037113099222674667 0.01821953829623626 -0.0016828628473268509 0.002111838742416881 -0.0016828628473268509 0.008614778296482805" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00375678       0.04158785       0.69288450
O        4.70901000       0.37493000      -1.99708000       0.00471488       0.05408114       0.69373246
O        1.56967000       0.37493000      -7.23145000       0.00081926      -0.00264830       0.74963356
O        4.70901000       0.37493000      -7.23163000       0.01177593      -0.02496013       0.75465539
O        3.13933000       1.37281000      -4.61426000      -0.01257252      -0.07406899       0.13757634
O        6.27867000       1.37281000      -4.61445000       0.00681350      -0.07636811       0.13312029
O        3.13933000       1.37281000      -9.84882000       0.00050770      -0.18858226       0.07100271
O        6.27867000       1.37281000      -9.84900000      -0.01000275      -0.16954757       0.07489426
O        0.00000000       3.36856000      -1.99680000       0.05810603      -0.26013169      -0.08087193
O        3.13934000       3.36856000      -1.99698000      -0.05856397      -0.30641835      -0.07051055
O        0.00000000       3.36856000      -7.23136000       0.03251047      -0.59400926       0.07016021
O        3.13934000       3.36856000      -7.23154000       0.36579788      -0.80424549       0.13830392
O        1.56967000       4.36645000      -4.61417000      -0.02453859       0.12034401       0.52249837
O        4.70900000       4.36645000      -4.61435000      -0.05867252       0.11592253       0.28030920
O        1.56967000       4.36645000      -9.84873000      -0.08219884      -0.04328677      -0.15862675
O        4.70900000       4.36645000      -9.84891000      -0.17917880       0.13496305      -0.07116722
O        1.59869000       6.30954000      -1.78596000      -0.63966035      -0.62743050      -1.24085634
O        4.69551000       6.24236000      -2.16884000      -0.78784811       0.94860723       0.78603262
O        1.96530000       6.01434000      -7.20640000      -0.65087791       3.11665902       0.99164006
O        5.05817000       6.30423000      -6.89858000       0.08734262      -0.44255194      -1.20683453
O        3.07067000       7.49181000      -4.64861000      -0.35578970      -0.79910722       1.34619143
O        0.08686000       7.37966000      -4.67159000      -1.04544127       0.67450065       0.88340955
O        3.10286000       7.18554000      -9.70862000      -0.05361410       1.23158912      -0.43693568
O        6.04773000       7.13944000      -9.64968000       0.49788503       0.17425636      -1.51274748
O        6.15686000       9.34100000      -2.16439000      -0.53556232      -0.75147063       0.31105082
O        3.14184000       9.29949000      -1.95338000      -1.10180793       0.01241870       0.74412303
O        0.14642000       9.44268000      -7.53642000      -2.54094255      -2.70874902       2.62434062
O        3.29000000       9.25523000      -7.31188000      -1.72394779      -0.51980123       0.30760036
O        1.56087000      10.34109000      -4.76379000      -0.29702323       0.34423214       0.95025875
O        4.80805000      10.36152000      -5.01921000      -0.39887387      -0.63000770       2.04708237
O        1.73558000      10.46257000      -9.99173000       1.93006406      -0.12950429      -0.06176682
O        5.00046000      10.67671000      -9.80691000       0.09181137      -0.72405901      -0.96637353
Zn       1.56967000       0.37493000      -0.00603000       0.00491800       1.01567286      -1.35978980
Zn       4.70901000       0.37493000      -0.00622000      -0.00464748       1.01078711      -1.35554008
Zn       1.56967000       0.37493000      -5.24059000       0.00349000       0.97915850      -1.43719656
Zn       4.70901000       0.37493000      -5.24077000      -0.00445622       0.98369161      -1.44505837
Zn       3.13933000       1.37281000      -2.62340000       0.00008859      -0.25093612       0.67227983
Zn       6.27867000       1.37281000      -2.62359000       0.00034713      -0.26819904       0.66794427
Zn       3.13933000       1.37281000      -7.85796000       0.01553719      -0.09342721       0.69674911
Zn       6.27867000       1.37281000      -7.85814000      -0.00267640      -0.13010712       0.68530097
Zn       0.00000000       3.36856000      -0.00594000       0.10633947      -0.29296327      -0.04095926
Zn       3.13934000       3.36856000      -0.00613000      -0.12907656      -0.40635684      -0.03961684
Zn       0.00000000       3.36856000      -5.24050000      -0.15738427      -0.51193145      -0.44160356
Zn       3.13934000       3.36856000      -5.24068000       0.11032896      -0.50240843      -0.46989801
Zn       1.56967000       4.36645000      -2.62331000       0.12303805      -0.11422265       0.28958243
Zn       4.70900000       4.36645000      -2.62350000      -0.09756326      -0.83428612      -0.09746380
Zn       1.56967000       4.36645000      -7.85787000      -0.42887576      -1.64688907      -0.70071126
Zn       4.70900000       4.36645000      -7.85805000       0.20294814       0.42050112       0.32812281
Zn       1.48135000       6.36958000     -10.35309000      -0.88757779      -0.33721291       1.21470841
Zn       4.47406000       6.26247000      -0.14951000       1.41534672      -0.35791701       0.40758421
Zn       1.43416000       6.23275000      -5.22082000       1.57699671      -0.13611365      -0.96931580
Zn       4.57047000       6.32515000      -5.00591000       0.36865408       0.20795565      -0.25686438
Zn       2.95960000       7.42579000      -2.41154000       1.33821186      -0.55621568      -1.51614836
Zn       0.05265000       7.07629000      -2.70005000      -0.07127478       0.98303272      -0.30482013
Zn       3.57499000       7.09888000      -7.82740000      -0.63129923       0.80861779       0.21376398
Zn       0.34442000       7.21695000      -7.87001000      -0.10305479      -0.21359472       0.85466213
Zn       0.29619000       9.73381000      -0.36075000      -1.37223068       0.26901156       1.10412965
Zn       3.59611000       9.58932000      -0.03353000      -1.29975736       0.48210958       0.66835458
Zn       0.12079000       9.29948000      -5.54844000      -0.72841108       0.15467029       0.54549885
Zn       3.09697000       9.37938000      -5.20369000       1.22401697      -0.09891873      -1.63059592
Zn       1.47823000       9.92616000      -2.90984000       0.37507705       0.45568751      -1.12830839
Zn       4.47391000       9.98220000      -2.99273000       2.07918948       0.75975459      -2.72780102
Zn       1.54178000      10.19088000      -8.14454000       4.17519564       0.84856221      -1.51406816
Zn       4.71634000      10.14056000      -8.01575000       0.27128674       0.28027358      -0.41673148
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.70594438 magmom=-0.0001046 free_energy=-277.7070299 stress="-0.008819377930346093 0.0016010347652677468 -0.0019336501043518413 0.0016010347652677468 0.021048206909398938 -0.001540787025569859 -0.0019336501043518413 -0.001540787025569859 0.011150148846311264" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00731312       0.01159157       0.71701240
O        4.70901000       0.37493000      -1.99708000       0.00759366       0.00858684       0.71774315
O        1.56967000       0.37493000      -7.23145000      -0.00184592      -0.00331339       0.73469408
O        4.70901000       0.37493000      -7.23163000       0.01221280       0.00207024       0.73324004
O        3.13933000       1.37281000      -4.61426000      -0.01030739      -0.13332427       0.11100156
O        6.27867000       1.37281000      -4.61445000       0.00529450      -0.10598771       0.11113019
O        3.13933000       1.37281000      -9.84882000      -0.00057604      -0.16372011       0.09621939
O        6.27867000       1.37281000      -9.84900000      -0.00397284      -0.13433915       0.09608533
O        0.00000000       3.36856000      -1.99680000      -0.02407978      -0.37426902      -0.00115696
O        3.13934000       3.36856000      -1.99698000      -0.09838719      -0.48585756       0.02152477
O        0.00000000       3.36856000      -7.23136000       0.19419900      -0.49179773       0.02580509
O        3.13934000       3.36856000      -7.23154000       0.06855388      -0.60692149       0.04798843
O        1.56967000       4.36645000      -4.61417000      -0.01384941       0.45491366       0.20301484
O        4.70900000       4.36645000      -4.61435000      -0.16807789       0.45684375       0.15979605
O        1.56967000       4.36645000      -9.84873000       0.00325640       0.16687165       0.18602503
O        4.70900000       4.36645000      -9.84891000      -0.16815066       0.04416098       0.06934511
O        1.49355000       6.23292000      -1.83713000       0.06165181      -1.31008213       0.49539747
O        4.54903000       6.31139000      -2.07519000       0.35609085       0.06439027       0.00456446
O        1.92275000       6.19732000      -7.15570000      -0.63971238       0.15650917      -0.93735015
O        4.89712000       6.18317000      -7.04496000       0.58839744       0.39356813      -0.26856147
O        3.00678000       7.64547000      -4.56650000      -0.11507822      -1.99862470       0.62600316
O        6.24832000       7.39664000      -4.76408000      -0.01127175      -0.39935854       0.94660994
O        3.02122000       7.41787000      -9.80675000       1.55185299       0.30806121       0.24043488
O        6.14409000       7.24146000      -9.88045000       0.15090501       0.72796931       1.13127791
O        6.04626000       9.19665000      -2.08758000       2.06702561      -0.51666876       0.92962037
O        3.09435000       9.27044000      -1.91212000       0.03925726       0.78651023      -0.53762759
O        6.25207000       9.26176000      -7.46733000       1.21975431      -0.04471557       0.26651410
O        3.11710000       9.14111000      -7.36483000       0.48096758       1.42352572       0.33681743
O        1.48480000      10.25383000      -4.62679000      -0.22599166       0.75668449      -1.65877077
O        4.72053000      10.32684000      -4.87219000       0.11943636       0.57921892       1.35298235
O        1.90859000      10.44165000     -10.01038000      -1.16975474       0.35600404       0.39224789
O        5.01746000      10.66281000      -9.92472000       0.21986973       0.11773184       0.02008913
Zn       1.56967000       0.37493000      -0.00603000       0.00822059       1.00553442      -1.39065993
Zn       4.70901000       0.37493000      -0.00622000      -0.00643976       1.00493481      -1.39075487
Zn       1.56967000       0.37493000      -5.24059000       0.00836628       0.99478441      -1.41279229
Zn       4.70901000       0.37493000      -5.24077000      -0.00723832       1.00175233      -1.41122487
Zn       3.13933000       1.37281000      -2.62340000       0.00124223      -0.16982012       0.68757643
Zn       6.27867000       1.37281000      -2.62359000      -0.00329950      -0.20433678       0.68062900
Zn       3.13933000       1.37281000      -7.85796000       0.00032575      -0.13089184       0.69176122
Zn       6.27867000       1.37281000      -7.85814000       0.01031162      -0.16701065       0.68399792
Zn       0.00000000       3.36856000      -0.00594000       0.04140144      -0.34787486      -0.21456995
Zn       3.13934000       3.36856000      -0.00613000      -0.04428972      -0.42347201      -0.23030213
Zn       0.00000000       3.36856000      -5.24050000      -0.16149993      -0.38631617      -0.31496559
Zn       3.13934000       3.36856000      -5.24068000       0.13647683      -0.45939785      -0.32470823
Zn       1.56967000       4.36645000      -2.62331000       0.13808687      -0.16187904       0.18821401
Zn       4.70900000       4.36645000      -2.62350000      -0.14958310       0.24196346       0.13407072
Zn       1.56967000       4.36645000      -7.85787000       0.08006638      -0.39357792      -0.04415017
Zn       4.70900000       4.36645000      -7.85805000       0.01401160       0.10917864       0.20974391
Zn       1.51182000       6.36956000     -10.22693000      -0.26940166      -0.62463308      -0.53214297
Zn       4.57789000       6.26703000      -0.00929000      -0.03473465       0.43212049      -0.25196116
Zn       1.50818000       6.26358000      -5.31451000       0.15032966       0.60495979       1.42151163
Zn       4.48823000       6.39128000      -5.01843000       0.47767607       0.08734997      -0.24446742
Zn       2.81108000       7.39384000      -2.37690000       2.38939695       0.28766316      -1.16931807
Zn       0.09042000       7.06413000      -2.66350000      -2.56576315       1.15203575      -0.97444239
Zn       3.49527000       7.24389000      -7.78780000      -0.38432460       0.30180433      -0.90353296
Zn       0.34200000       7.17358000      -7.75958000      -1.47713497       0.45945530      -0.89456606
Zn       0.25539000       9.74377000      -0.26913000       0.16633701      -0.32429087       0.55206286
Zn       3.55444000       9.62148000      -0.01366000      -0.82853669      -1.05480641      -0.58815939
Zn       6.25577000       9.35055000      -5.49529000       0.13462520      -0.25007496       0.47331458
Zn       3.10388000       9.45548000      -5.26480000      -0.18239243      -0.15734985      -0.88941982
Zn       1.48026000       9.86061000      -2.90484000       0.05410177      -0.45526519       1.54713303
Zn       4.68407000      10.07067000      -2.91457000      -1.40725000       0.01243540      -1.83252988
Zn       1.64130000      10.19364000      -8.15827000      -0.39474207      -1.26453988      -0.09475505
Zn       4.69437000      10.14686000      -8.14950000      -0.38229587      -0.76666667       0.46969030
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.81528946 magmom=-9.2e-05 free_energy=-276.81711733 stress="-0.007139924700866039 0.0030416432412842757 -0.0024180689942071088 0.0030416432412842757 0.022577866054453916 -0.0034202022291798507 -0.0024180689942071088 -0.0034202022291798507 0.006505063820489373" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00488073      -0.01767943       0.74507781
O        4.70901000       0.37493000      -1.99708000      -0.00161154      -0.03766680       0.75126673
O        1.56967000       0.37493000      -7.23145000      -0.00051401       0.02802617       0.70663860
O        4.70901000       0.37493000      -7.23163000       0.00726797       0.04821939       0.70065148
O        3.13933000       1.37281000      -4.61426000      -0.00863410      -0.18070481       0.07430190
O        6.27867000       1.37281000      -4.61445000       0.00283884      -0.16190394       0.07258207
O        3.13933000       1.37281000      -9.84882000      -0.00683439      -0.10369860       0.13305827
O        6.27867000       1.37281000      -9.84900000       0.00800107      -0.06825797       0.13414120
O        0.00000000       3.36856000      -1.99680000      -0.27812548      -0.77306908       0.08752363
O        3.13934000       3.36856000      -1.99698000       0.03615993      -0.72964119       0.09355780
O        0.00000000       3.36856000      -7.23136000       0.26886317      -0.31194088      -0.04608777
O        3.13934000       3.36856000      -7.23154000      -0.11263289      -0.36193947      -0.04153429
O        1.56967000       4.36645000      -4.61417000      -0.01833613       0.52728145      -0.30200132
O        4.70900000       4.36645000      -4.61435000      -0.21912801       0.59308911       0.01317702
O        1.56967000       4.36645000      -9.84873000       0.14780266       0.37341497       0.64498381
O        4.70900000       4.36645000      -9.84891000      -0.07150504       0.24533077       0.07784747
O        1.35748000       5.99117000      -1.80372000       0.47475397       2.73699983       0.59821339
O        4.47983000       6.39961000      -1.96723000       0.59778053      -0.79806956       0.04061334
O        1.82412000       6.45248000      -7.22580000       1.10070141      -2.01050005       0.02157675
O        4.84896000       6.17830000      -7.24438000      -0.28263693       1.13659165       0.77424595
O        2.91359000       7.40397000      -4.36937000      -0.02550402       0.52931497      -0.99607298
O        6.11975000       7.36330000      -4.64868000       0.70799152      -0.06834510      -0.08156052
O        3.23618000       7.68606000      -9.84171000      -0.21677889      -1.27252441       0.48682803
O        6.27579000       7.46469000      -9.89195000      -0.06475192      -0.18321501       1.01789389
O        0.01531000       8.99250000      -1.89022000      -0.92826106       1.09447743      -1.21585585
O        3.06385000       9.38032000      -1.95195000       1.38534991      -0.06366341      -0.18186012
O        6.21196000       9.05466000      -7.30844000      -0.11955189       1.83602090      -0.90311856
O        3.06878000       9.27672000      -7.30566000       1.82347205       0.40454712       0.91238050
O        1.38043000      10.31070000      -4.71344000       0.82281644      -0.33559959       0.54414544
O        4.63516000      10.39248000      -4.58149000      -0.29167685       0.42448949      -3.22383862
O        1.87676000      10.51617000      -9.95247000      -0.86823519       0.61611072      -0.23602045
O        5.02268000      10.67848000     -10.03001000      -1.02813371       0.40706893       1.04804557
Zn       1.56967000       0.37493000      -0.00603000       0.00518521       0.98587750      -1.43287238
Zn       4.70901000       0.37493000      -0.00622000      -0.00514335       0.98948293      -1.44318345
Zn       1.56967000       0.37493000      -5.24059000       0.00571187       1.00965157      -1.37264670
Zn       4.70901000       0.37493000      -5.24077000      -0.00547967       1.01564023      -1.36330965
Zn       3.13933000       1.37281000      -2.62340000       0.01276148      -0.08222963       0.70668701
Zn       6.27867000       1.37281000      -2.62359000      -0.01940956      -0.08780750       0.71016201
Zn       3.13933000       1.37281000      -7.85796000      -0.01091334      -0.21846463       0.67571205
Zn       6.27867000       1.37281000      -7.85814000       0.01610847      -0.23810325       0.67248100
Zn       0.00000000       3.36856000      -0.00594000      -0.04221216      -0.41687391      -0.48477674
Zn       3.13934000       3.36856000      -0.00613000       0.04296911      -0.44470115      -0.46803035
Zn       0.00000000       3.36856000      -5.24050000      -0.11686385      -0.27053125      -0.13319993
Zn       3.13934000       3.36856000      -5.24068000       0.10862444      -0.39641790      -0.12544861
Zn       1.56967000       4.36645000      -2.62331000       0.31649893      -1.23385396      -0.49191179
Zn       4.70900000       4.36645000      -2.62350000      -0.18592015       0.71777228       0.29442507
Zn       1.56967000       4.36645000      -7.85787000       0.17636258      -0.13069037       0.19353148
Zn       4.70900000       4.36645000      -7.85805000      -0.09067285      -0.39937576       0.08558333
Zn       1.52210000       6.34205000     -10.13373000       0.41627857       0.44377345      -1.21219329
Zn       4.68348000       6.29604000     -10.35969000       0.19477025       1.03401710      -0.75579274
Zn       1.59188000       6.31467000      -5.33644000      -0.86668558      -0.11113365       1.52397500
Zn       4.43951000       6.45233000      -5.04259000       0.97813160      -0.95547634      -0.35639798
Zn       2.79414000       7.37389000      -2.40371000       0.87498322      -0.62448830       0.56054690
Zn       0.01002000       7.10568000      -2.67056000      -1.14495266      -0.09329034       0.31987910
Zn       3.40309000       7.39504000      -7.79791000       0.58131595      -0.27293177      -1.11516264
Zn       0.24791000       7.16083000      -7.70599000      -2.69628019       1.15349451      -1.63784106
Zn       0.22532000       9.73050000      -0.15245000       1.02382684      -1.13369033       0.52793051
Zn       3.47463000       9.60067000      -0.02363000      -0.38765547      -0.80104201      -0.92917298
Zn       6.12240000       9.38617000      -5.41873000       0.26845289      -0.34528739       0.48047730
Zn       3.10872000       9.52378000      -5.36676000      -0.99075142       0.03668087       1.06394896
Zn       1.48256000       9.78566000      -2.85516000      -0.06179164       0.65911965      -1.36317207
Zn       4.83168000      10.14223000      -2.90153000      -0.12286341      -1.93097276       3.67090211
Zn       1.73210000      10.14975000      -8.18780000      -2.16010349      -0.43690280       0.26229161
Zn       4.66258000      10.11304000      -8.25213000       1.04965065      -0.94380869       0.48577875
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.75044333 magmom=0.0002775 free_energy=-277.75081892 stress="-0.007099355896430767 -0.001935533617043777 0.0005144112635899475 -0.001935533617043777 0.027115382296808013 -0.0014438668433726781 0.0005144112635899475 -0.0014438668433726781 0.00835800380941372" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00480487       0.01837449       0.74622960
O        4.70901000       0.37493000      -1.99708000       0.00197985       0.00952358       0.74673405
O        1.56967000       0.37493000      -7.23145000      -0.01071114       0.04317305       0.70258754
O        4.70901000       0.37493000      -7.23163000       0.01304798       0.04206457       0.70197337
O        3.13933000       1.37281000      -4.61426000      -0.00707551      -0.17789254       0.09523858
O        6.27867000       1.37281000      -4.61445000       0.00132642      -0.15619698       0.08854450
O        3.13933000       1.37281000      -9.84882000      -0.00152589      -0.07223049       0.10925690
O        6.27867000       1.37281000      -9.84900000       0.00732097      -0.05512631       0.11737977
O        0.00000000       3.36856000      -1.99680000      -0.08704210      -0.49817116       0.07325166
O        3.13934000       3.36856000      -1.99698000      -0.06951590      -0.49836124       0.09215351
O        0.00000000       3.36856000      -7.23136000       0.08009278      -0.20521283      -0.04024212
O        3.13934000       3.36856000      -7.23154000       0.06968125      -0.43606172      -0.01051651
O        1.56967000       4.36645000      -4.61417000      -0.07109946       0.48152534      -0.01591157
O        4.70900000       4.36645000      -4.61435000      -0.19453531       0.63756265       0.01044757
O        1.56967000       4.36645000      -9.84873000       0.08672579       0.30180288       0.39819135
O        4.70900000       4.36645000      -9.84891000       0.10226244       0.68077427       0.21423242
O        1.36868000       6.22260000      -1.68172000       0.34838411       0.07546427      -0.62523046
O        4.53700000       6.31916000      -1.86588000      -0.02004167      -0.27487950      -0.03420195
O        1.85645000       6.30603000      -7.32409000      -1.07322439       0.22063796       0.48491394
O        4.74580000       6.35295000      -7.25133000      -0.45433386      -1.08177976       1.13873415
O        2.87025000       7.28724000      -4.35329000       1.36924978       1.26644075       0.00233875
O        6.14375000       7.30978000      -4.57239000       0.26668887       0.25418231      -0.89257821
O        3.38890000       7.67505000      -9.78526000      -0.98724788      -0.46750539      -0.42365284
O        0.10432000       7.62376000      -9.68873000      -0.03179744      -0.80916649      -0.46892355
O        0.06273000       9.03389000      -1.91738000      -0.66223655       0.60872815       0.30345733
O        3.27941000       9.47502000      -2.04735000      -0.95119261      -0.80902829       0.16420709
O        6.21233000       9.22446000      -7.33483000       1.07841297       0.31439610       0.23582255
O        3.32877000       9.50003000      -7.18994000      -1.49774240      -0.98464625      -1.44268207
O        1.42507000      10.29797000      -4.71639000      -0.42402251      -0.61843153       0.70699335
O        4.56657000      10.52632000      -4.71545000       0.93063373      -0.51949661       1.60515620
O        1.66441000      10.71830000      -9.92106000       1.26286243      -0.49306238      -0.03031020
O        4.85566000      10.75663000      -9.95812000       0.19701552      -0.66933260      -1.08209371
Zn       1.56967000       0.37493000      -0.00603000       0.00271272       0.97023019      -1.42954731
Zn       4.70901000       0.37493000      -0.00622000      -0.00421562       0.97287896      -1.43107190
Zn       1.56967000       0.37493000      -5.24059000       0.00722360       0.99462687      -1.38027751
Zn       4.70901000       0.37493000      -5.24077000      -0.00773171       0.99795418      -1.38020868
Zn       3.13933000       1.37281000      -2.62340000       0.00072704      -0.16069477       0.67221617
Zn       6.27867000       1.37281000      -2.62359000      -0.00648738      -0.17151377       0.67509740
Zn       3.13933000       1.37281000      -7.85796000       0.00206007      -0.20114262       0.70352350
Zn       6.27867000       1.37281000      -7.85814000       0.00166980      -0.26408594       0.68093428
Zn       0.00000000       3.36856000      -0.00594000      -0.02287531      -0.43809982      -0.40547704
Zn       3.13934000       3.36856000      -0.00613000       0.02266607      -0.40758365      -0.40377503
Zn       0.00000000       3.36856000      -5.24050000      -0.07749032      -0.27104401      -0.12494733
Zn       3.13934000       3.36856000      -5.24068000       0.07432053      -0.38439850      -0.17245791
Zn       1.56967000       4.36645000      -2.62331000      -0.00656873       0.42610113       0.33695174
Zn       4.70900000       4.36645000      -2.62350000      -0.13373877       0.52925671       0.24741332
Zn       1.56967000       4.36645000      -7.85787000       0.17833980      -0.06032515       0.27513840
Zn       4.70900000       4.36645000      -7.85805000      -0.13305214       0.28392432       0.32453746
Zn       1.55268000       6.34019000     -10.11346000       0.14863032       0.63334384      -0.83660135
Zn       4.78922000       6.37461000     -10.29440000       0.33747886       0.25824418      -0.78094598
Zn       1.61226000       6.35232000      -5.28061000      -1.83396571      -0.99787663      -0.69049649
Zn       4.44877000       6.45990000      -5.08486000       0.86080591      -0.83983196      -0.45796892
Zn       2.83589000       7.32519000      -2.40459000       0.98038703      -0.17821163       0.50388398
Zn       6.14594000       7.14491000      -2.66291000      -0.07548444      -0.31503948       0.85616785
Zn       3.34335000       7.52129000      -7.86355000      -0.48979653      -0.04768455       0.24589399
Zn       0.04796000       7.21211000      -7.73850000       1.13570194       1.05326336      -0.17897759
Zn       0.23685000       9.65947000      -0.02116000      -1.11148441      -0.55984034      -0.00908051
Zn       3.38209000       9.54046000      -0.08173000      -0.55030142       0.80199713      -0.20685089
Zn       6.02070000       9.40186000      -5.32751000       0.76236112       0.15857970      -0.36814485
Zn       3.05715000       9.58533000      -5.39089000      -0.57276438       0.36825450       2.14954235
Zn       1.49528000       9.75020000      -2.87018000       1.42857614       0.82580981      -1.14983198
Zn       4.94330000      10.11670000      -2.76633000      -0.77590712      -0.08620667      -1.44185819
Zn       1.71175000      10.07380000      -8.19208000      -0.92265629      -0.39171162       0.93161176
Zn       4.68924000      10.03445000      -8.31213000       1.51332392       0.37275796       0.57410627
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.56186283 magmom=-2.25e-05 free_energy=-277.56222058 stress="-0.009589710223288762 0.0011473192132101795 0.0021141715376602256 0.0011473192132101795 0.027352733176269805 -0.0005573810579972732 0.0021141715376602256 -0.0005573810579972732 0.006493474754865179" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00294919       0.04164689       0.73473221
O        4.70901000       0.37493000      -1.99708000       0.00111965       0.05626261       0.72950599
O        1.56967000       0.37493000      -7.23145000      -0.00837546       0.03978560       0.71283327
O        4.70901000       0.37493000      -7.23163000       0.01041701       0.02169222       0.71602023
O        3.13933000       1.37281000      -4.61426000      -0.01004138      -0.15214786       0.12070393
O        6.27867000       1.37281000      -4.61445000       0.00768403      -0.14232220       0.11469694
O        3.13933000       1.37281000      -9.84882000       0.00330369      -0.07694344       0.08549574
O        6.27867000       1.37281000      -9.84900000       0.00894667      -0.09246378       0.09308828
O        0.00000000       3.36856000      -1.99680000       0.12325537      -0.30710401       0.02772152
O        3.13934000       3.36856000      -1.99698000      -0.20172358      -0.36456815       0.04272639
O        0.00000000       3.36856000      -7.23136000      -0.07652676      -0.33498352       0.02552797
O        3.13934000       3.36856000      -7.23154000       0.09782542      -0.53031214       0.03781739
O        1.56967000       4.36645000      -4.61417000      -0.01093477       0.57437722       0.28516884
O        4.70900000       4.36645000      -4.61435000      -0.09987970       0.48585662       0.18264540
O        1.56967000       4.36645000      -9.84873000       0.02754781       0.46021511       0.06004648
O        4.70900000       4.36645000      -9.84891000       0.24949837       0.89357609       0.38896698
O        1.42068000       6.52004000      -1.66221000      -0.98848431      -1.38611238      -0.43506245
O        4.60275000       6.17739000      -1.77056000      -0.30644209       0.45282656      -0.17477953
O        1.68090000       6.21060000      -7.31031000      -0.54200827       1.82311214       0.38738558
O        4.57311000       6.36243000      -7.05208000       0.64455146       0.06125293      -1.63509434
O        3.05794000       7.41931000      -4.39032000      -0.46535670      -0.04274774      -0.26912831
O        6.23180000       7.31871000      -4.65171000      -0.47578426       0.45782465       0.58734823
O        3.32434000       7.53760000      -9.81932000      -0.50072270       0.05902656      -0.47093689
O        0.19356000       7.61608000      -9.59675000      -0.70135987      -0.14231679      -1.15374332
O        0.03174000       9.17846000      -1.88233000       1.39624521      -0.99738967       0.82028488
O        3.30605000       9.38687000      -2.09742000      -1.00787396      -0.78782975       0.35124661
O        0.11225000       9.48340000      -7.31037000      -1.82447094      -1.33292592       1.23389937
O        3.29353000       9.52200000      -7.28134000      -0.30107680      -0.62442126       0.69096848
O        1.37837000      10.18155000      -4.62122000      -0.95341218       0.76572600      -1.65404857
O        4.64485000      10.55640000      -4.58541000      -0.77882699      -0.44422248       0.65618424
O        1.68370000      10.78228000      -9.91307000       0.21969815      -1.84999093       0.25733661
O        4.71889000      10.68363000     -10.06312000       0.86306123      -1.07129257       0.04269673
Zn       1.56967000       0.37493000      -0.00603000      -0.00169945       0.97651330      -1.40691630
Zn       4.70901000       0.37493000      -0.00622000       0.00083313       0.97931290      -1.39929430
Zn       1.56967000       0.37493000      -5.24059000       0.00645576       0.98350007      -1.40176514
Zn       4.70901000       0.37493000      -5.24077000      -0.00601452       0.98981831      -1.40861525
Zn       3.13933000       1.37281000      -2.62340000      -0.00961955      -0.22231740       0.65005905
Zn       6.27867000       1.37281000      -2.62359000       0.00713126      -0.23207207       0.65266290
Zn       3.13933000       1.37281000      -7.85796000       0.00861076      -0.16486594       0.71525546
Zn       6.27867000       1.37281000      -7.85814000      -0.00820244      -0.21965972       0.69187373
Zn       0.00000000       3.36856000      -0.00594000      -0.03816519      -0.38933846      -0.25961081
Zn       3.13934000       3.36856000      -0.00613000       0.03746071      -0.31265722      -0.27528133
Zn       0.00000000       3.36856000      -5.24050000      -0.11156719      -0.32412189      -0.22059078
Zn       3.13934000       3.36856000      -5.24068000       0.09811737      -0.38309586      -0.26539104
Zn       1.56967000       4.36645000      -2.62331000      -0.04987368       0.38292381       0.31341212
Zn       4.70900000       4.36645000      -2.62350000      -0.06040035       0.00422803       0.05084290
Zn       1.56967000       4.36645000      -7.85787000       0.09254709      -0.32665046       0.16183829
Zn       4.70900000       4.36645000      -7.85805000      -0.18202065       0.30508401       0.28438703
Zn       1.59673000       6.37022000     -10.14387000       0.70962965      -0.17440415      -0.57133463
Zn       4.91345000       6.46818000     -10.27435000      -0.24083534      -0.63786602      -0.55844420
Zn       1.54620000       6.34478000      -5.24697000       0.32463066      -0.00088549      -0.19128443
Zn       4.50829000       6.41689000      -5.15080000       0.41111254      -0.51030863       0.68708376
Zn       2.94103000       7.26914000      -2.38261000       1.37723897       0.64296410      -0.74906837
Zn       5.99881000       7.17063000      -2.61465000       1.19332790       0.53204998      -0.22712751
Zn       3.26221000       7.63608000      -7.91616000      -0.62882415      -1.45206270       1.10093666
Zn       6.16346000       7.31438000      -7.77410000       0.69969744      -0.27548408       1.70397338
Zn       0.20037000       9.56014000     -10.35840000      -0.31901170       0.76965657      -0.82147790
Zn       3.25498000       9.51969000      -0.15546000      -0.61781718       0.82665553       0.23757014
Zn       5.96249000       9.42001000      -5.25530000       1.05408302      -0.38685496      -0.75995493
Zn       2.98790000       9.66621000      -5.30878000       1.63849328      -0.07422945       0.11012408
Zn       1.57772000       9.75375000      -2.93149000       0.75381966      -0.36720282       2.21747624
Zn       5.00213000      10.08787000      -2.69801000      -1.94295434       1.08639209      -1.82141233
Zn       1.63707000       9.98142000      -8.15186000       0.88541084       1.43744532      -1.11702879
Zn       4.80506000       9.97454000      -8.34822000       0.52150150       1.02444667       0.28484745
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.83696362 magmom=0.0003352 free_energy=-276.83721745 stress="-0.011066937090335552 0.0008045926855157366 -0.001011787389077348 0.0008045926855157366 0.022482934173645382 -0.0023047646633092105 -0.001011787389077348 -0.0023047646633092105 0.005250652219478449" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00009152       0.01425160       0.71659565
O        4.70901000       0.37493000      -1.99708000      -0.00574944       0.02577114       0.71351786
O        1.56967000       0.37493000      -7.23145000      -0.00390184       0.03578846       0.73161098
O        4.70901000       0.37493000      -7.23163000      -0.00081256       0.02876956       0.73013935
O        3.13933000       1.37281000      -4.61426000      -0.00289992      -0.10669471       0.09089622
O        6.27867000       1.37281000      -4.61445000      -0.00020269      -0.11027154       0.08729691
O        3.13933000       1.37281000      -9.84882000      -0.00705159      -0.14695831       0.11613271
O        6.27867000       1.37281000      -9.84900000       0.01795199      -0.16730758       0.12039868
O        0.00000000       3.36856000      -1.99680000       0.08552265      -0.45245723      -0.06458570
O        3.13934000       3.36856000      -1.99698000      -0.20099399      -0.41276371      -0.05862298
O        0.00000000       3.36856000      -7.23136000      -0.02416685      -0.27907792       0.12916795
O        3.13934000       3.36856000      -7.23154000      -0.11362330      -0.31782495       0.11574628
O        1.56967000       4.36645000      -4.61417000       0.00596643       0.64074151       0.11405750
O        4.70900000       4.36645000      -4.61435000      -0.03988270       0.47451660       0.12082151
O        1.56967000       4.36645000      -9.84873000       0.01256667       0.56105362       0.26444855
O        4.70900000       4.36645000      -9.84891000       0.28654591       0.67047743       0.38359883
O        1.32784000       6.52946000      -1.77304000       0.72301452      -1.42481737      -0.62338731
O        4.59975000       6.12285000      -1.71626000      -0.20018168       0.34225806      -0.44048538
O        1.37946000       6.46430000      -7.22299000       1.06565574      -0.52907208      -0.19416501
O        4.50529000       6.35113000      -7.15552000       0.00649450      -0.04654413      -0.73709321
O        3.19180000       7.56628000      -4.47901000      -0.70671234      -0.97595823      -0.02998378
O        6.22204000       7.42402000      -4.62711000      -0.54722187      -0.24777123       0.71010663
O        3.17626000       7.43020000      -9.94076000       1.58444363       1.04562522       1.07460477
O        0.14147000       7.56693000      -9.70607000       0.29044505       0.40742211       1.06121492
O        0.19142000       9.18403000      -1.73917000      -1.18854149       0.40893947      -1.59533960
O        3.15597000       9.12867000      -2.04935000       1.84423045       0.73425645       0.24972552
O        6.27578000       9.49303000      -7.08382000      -0.32126009      -0.46810760      -1.86797960
O        3.15180000       9.41164000      -7.21374000       1.11896112       0.97071929       0.28708848
O        1.22251000      10.21445000      -4.71804000       1.99145059       1.03357924       1.52344450
O        4.57635000      10.50322000      -4.35351000      -0.82386740       0.47829403      -2.21401247
O        1.76158000      10.48846000      -9.85668000      -1.13813224       0.84152312      -0.21911961
O        4.75987000      10.38676000     -10.17934000      -0.38167040       0.39637382       0.90950079
Zn       1.56967000       0.37493000      -0.00603000      -0.00687816       0.99807746      -1.40060881
Zn       4.70901000       0.37493000      -0.00622000       0.00407943       1.00858804      -1.39629845
Zn       1.56967000       0.37493000      -5.24059000       0.00014508       0.98975420      -1.39570928
Zn       4.70901000       0.37493000      -5.24077000      -0.00126208       0.99179345      -1.39616061
Zn       3.13933000       1.37281000      -2.62340000      -0.01150992      -0.18289318       0.69799808
Zn       6.27867000       1.37281000      -2.62359000       0.00587442      -0.16805834       0.70484622
Zn       3.13933000       1.37281000      -7.85796000      -0.00152946      -0.21022086       0.64686301
Zn       6.27867000       1.37281000      -7.85814000      -0.00479589      -0.21771202       0.63826552
Zn       0.00000000       3.36856000      -0.00594000      -0.14353264      -0.24443395      -0.22785189
Zn       3.13934000       3.36856000      -0.00613000       0.15536259      -0.16808089      -0.22910858
Zn       0.00000000       3.36856000      -5.24050000      -0.04083938      -0.44305648      -0.24645593
Zn       3.13934000       3.36856000      -5.24068000       0.02409829      -0.44819721      -0.25100119
Zn       1.56967000       4.36645000      -2.62331000      -0.15089766       0.76135504       0.50084938
Zn       4.70900000       4.36645000      -2.62350000       0.01663328      -0.20204166       0.18927037
Zn       1.56967000       4.36645000      -7.85787000      -0.04998465       0.72057969       0.20113059
Zn       4.70900000       4.36645000      -7.85805000      -0.12491589       0.45337313      -0.06466666
Zn       1.67370000       6.38975000     -10.21515000      -0.77364577      -1.09537304      -1.07604886
Zn       5.02345000       6.52884000     -10.28878000      -2.13916338      -1.50033351      -0.60869158
Zn       1.48325000       6.33292000      -5.22565000       0.73479400       0.69180427       0.17257854
Zn       4.59660000       6.34298000      -5.18628000      -0.21338081       0.31293720       0.33009600
Zn       3.11570000       7.23438000      -2.39408000      -0.97790407      -0.65782468      -0.78245131
Zn       5.91100000       7.22566000      -2.57233000       1.81401229       0.68908508      -0.50659263
Zn       3.13711000       7.66937000      -7.91661000      -0.50701869      -2.31002377       0.02990437
Zn       6.04079000       7.41445000      -7.72850000       0.64080664      -0.17524376       0.39567269
Zn       0.14079000       9.48677000     -10.26914000       0.73725856      -0.30732562      -1.83615487
Zn       3.08874000       9.53747000      -0.22088000       0.87506800      -0.85561128       0.26264019
Zn       5.94464000       9.41436000      -5.22050000      -0.90176133      -0.87181456       0.44032669
Zn       2.99135000       9.74472000      -5.20593000       0.48671812      -0.74829322      -0.24848308
Zn       1.69504000       9.75043000      -2.92042000      -1.65367332       0.27914200      -0.89025172
Zn       4.98058000      10.09565000      -2.70002000       0.47793655      -1.32344972       2.47908740
Zn       1.58523000       9.95066000      -8.14924000      -0.09591480       0.28487220       1.65957321
Zn       4.96110000       9.96884000      -8.37071000      -1.50046467       0.52389185       1.00209325
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.47419133 magmom=0.0003172 free_energy=-276.47448978 stress="-0.010731952817670276 0.0011740001792441585 -0.0023400048417433505 0.0011740001792441585 0.019392445949240007 -0.0007837991727609661 -0.0023400048417433505 -0.0007837991727609661 0.004630146872506405" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00462014      -0.00257867       0.71432368
O        4.70901000       0.37493000      -1.99708000      -0.00856085      -0.00429362       0.71795832
O        1.56967000       0.37493000      -7.23145000      -0.00306727       0.03898569       0.73467880
O        4.70901000       0.37493000      -7.23163000       0.00040379       0.05187051       0.73082096
O        3.13933000       1.37281000      -4.61426000       0.01265089      -0.07471379       0.06823800
O        6.27867000       1.37281000      -4.61445000      -0.01525193      -0.09162912       0.05978090
O        3.13933000       1.37281000      -9.84882000      -0.01744788      -0.14141623       0.13942521
O        6.27867000       1.37281000      -9.84900000       0.03227623      -0.16692500       0.14925291
O        0.00000000       3.36856000      -1.99680000      -0.09876088      -0.67499556      -0.07183572
O        3.13934000       3.36856000      -1.99698000      -0.07136132      -0.56619236      -0.09020323
O        0.00000000       3.36856000      -7.23136000       0.04224572      -0.18554938       0.12495934
O        3.13934000       3.36856000      -7.23154000      -0.20539168      -0.26246258       0.13702028
O        1.56967000       4.36645000      -4.61417000      -0.09813484       0.59635435      -0.25151371
O        4.70900000       4.36645000      -4.61435000       0.04356475       0.49865782      -0.01094192
O        1.56967000       4.36645000      -9.84873000       0.08161762       0.73076379       0.36293856
O        4.70900000       4.36645000      -9.84891000       0.29411548       0.48636930       0.08499048
O        1.35897000       6.22890000      -2.01244000       0.62769664       0.89197363       0.66631068
O        4.58535000       6.13247000      -1.74613000       1.14713844      -0.31941740       0.00293246
O        1.30581000       6.64667000      -7.14847000       1.11203360      -1.20409263       0.04666754
O        4.45335000       6.32232000      -7.46261000       0.13858547      -0.29901057       1.44224765
O        3.15819000       7.49318000      -4.57418000      -0.51922274      -1.00563738       0.36147253
O        6.09571000       7.49241000      -4.45890000       0.35828619      -0.52632837      -0.92627307
O        3.28277000       7.50426000      -9.86860000      -0.64173414      -0.24593211      -0.15340391
O        0.13933000       7.57232000      -9.63513000       0.65344497      -0.96024370      -0.10369509
O        0.15647000       9.24288000      -1.87946000       0.62451451      -0.67621985       0.37356850
O        3.33020000       9.03472000      -1.99734000      -0.41152514       0.90653514      -1.20053510
O        6.05830000       9.35449000      -7.09680000       2.43004666       0.19169927       1.17050438
O        3.22276000       9.46296000      -7.10873000      -0.59895967       0.05779122      -0.96707511
O        1.33406000      10.45083000      -4.58534000      -1.09340330      -0.34948447      -0.23327762
O        4.44431000      10.55037000      -4.39517000       2.65050590       0.43241251       1.29856715
O        1.61038000      10.33675000      -9.82672000       0.22295118       1.71254653       0.11557906
O        4.69850000      10.16361000     -10.11418000      -0.75750614       1.12375561      -0.00921620
Zn       1.56967000       0.37493000      -0.00603000      -0.00618121       0.99360838      -1.41445764
Zn       4.70901000       0.37493000      -0.00622000       0.00448284       1.01155573      -1.41909115
Zn       1.56967000       0.37493000      -5.24059000      -0.00323631       0.99236887      -1.38830263
Zn       4.70901000       0.37493000      -5.24077000       0.00332670       0.98463155      -1.38145430
Zn       3.13933000       1.37281000      -2.62340000      -0.00445488      -0.14315652       0.73861967
Zn       6.27867000       1.37281000      -2.62359000      -0.00099814      -0.10745719       0.74913289
Zn       3.13933000       1.37281000      -7.85796000      -0.00490571      -0.24150905       0.62343800
Zn       6.27867000       1.37281000      -7.85814000      -0.00107606      -0.26123253       0.61114588
Zn       0.00000000       3.36856000      -0.00594000      -0.26597478      -0.26507511      -0.30427621
Zn       3.13934000       3.36856000      -0.00613000       0.28270375      -0.22531650      -0.27596788
Zn       0.00000000       3.36856000      -5.24050000       0.14383646      -0.54363759      -0.21064161
Zn       3.13934000       3.36856000      -5.24068000      -0.14888559      -0.48290748      -0.25125248
Zn       1.56967000       4.36645000      -2.62331000      -0.07612065       0.22024995       0.26276510
Zn       4.70900000       4.36645000      -2.62350000       0.10231399      -0.42219766       0.33660268
Zn       1.56967000       4.36645000      -7.85787000      -0.09416291       0.53817666       0.11616352
Zn       4.70900000       4.36645000      -7.85805000      -0.07772220       0.37003281      -0.29499988
Zn       1.72813000       6.35847000     -10.35144000      -0.19466714       0.02969814      -0.57240969
Zn       5.02457000       6.50918000     -10.33642000      -1.44547445      -0.95666809       0.41136891
Zn       1.46095000       6.35961000      -5.19406000       0.72919480       0.73927965       0.40031737
Zn       4.67709000       6.28093000      -5.19828000      -0.93066967       0.62527225      -0.47332408
Zn       3.24684000       7.16873000      -2.46192000      -2.54921605      -0.05169333      -1.58457438
Zn       5.92628000       7.32046000      -2.55218000       1.82092606      -0.22445821       0.46267625
Zn       2.97236000       7.58243000      -7.90448000      -0.16883465      -0.42980507       0.50860001
Zn       5.94524000       7.50700000      -7.65146000       0.37881898      -1.13740586      -0.38476510
Zn       0.11623000       9.39166000     -10.28554000      -0.45514492      -0.85760001      -2.40376616
Zn       2.95994000       9.51362000      -0.26947000       1.17243375      -0.74727289       1.38518118
Zn       5.90330000       9.37251000      -5.16256000       0.58140987       0.96221448       0.81535158
Zn       3.01754000       9.77584000      -5.12462000      -1.10632635      -1.46641506      -1.85292040
Zn       1.74891000       9.75223000      -2.93044000      -0.20447439      -0.26185114       0.46981689
Zn       4.95788000      10.04781000      -2.61428000      -0.99532525       0.53320907      -1.03003830
Zn       1.54732000       9.94280000      -8.06370000       0.98669077      -0.28140890       2.20609764
Zn       5.03109000      10.00223000      -8.34822000      -3.40865706       1.14417809      -0.33930235
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.4569744 magmom=-0.0003975 free_energy=-276.45801561 stress="-0.006662942956107826 -0.003601465334776155 0.00022240108573178354 -0.003601465334776155 0.019913355048252618 0.0006738953408650314 0.00022240108573178354 0.0006738953408650314 0.009535413088459416" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00720198       0.01626186       0.72454035
O        4.70901000       0.37493000      -1.99708000      -0.00445370       0.00907944       0.72846279
O        1.56967000       0.37493000      -7.23145000      -0.00644238       0.04393459       0.72582495
O        4.70901000       0.37493000      -7.23163000       0.00321041       0.05213765       0.72094443
O        3.13933000       1.37281000      -4.61426000       0.02142303      -0.10187442       0.08636612
O        6.27867000       1.37281000      -4.61445000      -0.02607198      -0.12767476       0.07474083
O        3.13933000       1.37281000      -9.84882000      -0.00786110      -0.12375048       0.12466211
O        6.27867000       1.37281000      -9.84900000       0.02248583      -0.13425584       0.13660231
O        0.00000000       3.36856000      -1.99680000      -0.02660426      -0.64595528      -0.00695120
O        3.13934000       3.36856000      -1.99698000       0.07565240      -0.53542615      -0.01818389
O        0.00000000       3.36856000      -7.23136000       0.01744558      -0.20699292       0.04048087
O        3.13934000       3.36856000      -7.23154000      -0.16970189      -0.33789736       0.07097615
O        1.56967000       4.36645000      -4.61417000      -0.23336586       0.36817877      -0.20969769
O        4.70900000       4.36645000      -4.61435000       0.06712289       0.29610362       0.01094217
O        1.56967000       4.36645000      -9.84873000       0.18296124       0.74043557       0.16762050
O        4.70900000       4.36645000      -9.84891000       0.17655685       0.47134446      -0.04590512
O        1.55236000       6.15570000      -2.11276000      -0.10059187       2.25060334       1.28800657
O        4.77662000       6.13095000      -1.80962000      -0.15471516       0.81705832      -0.33673744
O        1.43543000       6.54915000      -7.05704000      -1.79865128      -1.29981987      -0.15775646
O        4.43464000       6.25649000      -7.48275000       0.37524919       0.75312494       1.54295453
O        3.03607000       7.20894000      -4.58593000       1.70933497       1.15449083       0.62365958
O        6.02598000       7.44878000      -4.45831000       0.61871453      -0.04589968      -0.69393737
O        3.31685000       7.56421000      -9.79985000      -0.88720966      -0.81680032      -0.64972483
O        0.28407000       7.41633000      -9.56307000      -0.73797263      -0.24776120      -1.03863016
O        0.22466000       9.18081000      -1.98270000       0.00530203       0.00768437       1.21284812
O        3.39917000       9.10432000      -2.12525000      -2.03707337      -1.28569132       0.94636915
O        6.25364000       9.31143000      -7.02356000      -1.12690886       0.80793464       0.00770211
O        3.23103000       9.55712000      -7.15593000       0.87614947      -0.58365793       0.67846477
O        1.31841000      10.64432000      -4.46077000       0.50938428      -1.33813787      -0.85657999
O        4.71967000      10.66304000      -4.29639000      -1.36848139      -0.47932912      -0.80312330
O        1.41790000      10.52450000      -9.76172000       0.27282476      -1.27977388       0.31595152
O        4.48932000      10.17946000     -10.04112000       1.61858844       0.33930239      -0.85925967
Zn       1.56967000       0.37493000      -0.00603000      -0.00172862       0.98581691      -1.41414483
Zn       4.70901000       0.37493000      -0.00622000      -0.00039985       0.99750507      -1.41823257
Zn       1.56967000       0.37493000      -5.24059000      -0.00531778       0.99776456      -1.38900810
Zn       4.70901000       0.37493000      -5.24077000       0.00543994       0.98324647      -1.38166685
Zn       3.13933000       1.37281000      -2.62340000      -0.00288394      -0.16939658       0.71081470
Zn       6.27867000       1.37281000      -2.62359000       0.00414387      -0.12740828       0.71964036
Zn       3.13933000       1.37281000      -7.85796000      -0.00564900      -0.22335160       0.65464716
Zn       6.27867000       1.37281000      -7.85814000       0.00006434      -0.26010299       0.64162188
Zn       0.00000000       3.36856000      -0.00594000      -0.18713187      -0.36403801      -0.31352545
Zn       3.13934000       3.36856000      -0.00613000       0.20127040      -0.38893008      -0.26209252
Zn       0.00000000       3.36856000      -5.24050000       0.27832376      -0.49644615      -0.16817653
Zn       3.13934000       3.36856000      -5.24068000      -0.26790158      -0.40702612      -0.23847816
Zn       1.56967000       4.36645000      -2.62331000      -0.10973112      -1.17166528      -0.33397922
Zn       4.70900000       4.36645000      -2.62350000       0.11362310      -0.72511813       0.11607996
Zn       1.56967000       4.36645000      -7.85787000      -0.06021953       0.58122779       0.23395573
Zn       4.70900000       4.36645000      -7.85805000       0.01495504      -0.14505438      -0.23996592
Zn       1.76918000       6.31498000      -0.07066000      -0.09073176       0.19877075       0.41926964
Zn       4.93198000       6.42337000     -10.36715000      -0.27520955      -0.18822220       1.32210498
Zn       1.47173000       6.42574000      -5.13690000      -1.00385723      -0.91033195       0.03519179
Zn       4.71337000       6.24475000      -5.23946000      -1.11089137       0.06791021      -0.61052946
Zn       3.25751000       7.08179000      -2.62353000      -0.69034664       0.10130294      -0.36230988
Zn       6.05216000       7.41219000      -2.50994000       1.13646882      -1.49478197      -0.07517472
Zn       2.78694000       7.44931000      -7.87257000       1.69537473       0.42404711      -0.76961173
Zn       5.86323000       7.53738000      -7.58897000       1.03992013      -1.68734042      -0.72194061
Zn       0.07816000       9.23980000     -10.43249000      -0.38125390       0.53063390       0.28785388
Zn       2.88232000       9.43675000      -0.25384000      -0.34218758       0.03094521       1.51144411
Zn       5.88640000       9.37186000      -5.04745000       1.23460406       0.69335755      -0.17169393
Zn       3.00807000       9.74473000      -5.12426000       0.43037160       0.82716250      -0.63861044
Zn       1.78876000       9.74465000      -2.92557000       0.01429888       0.57836309      -0.05731419
Zn       4.89893000      10.02405000      -2.55645000       1.02284077       1.46404128      -0.47791258
Zn       1.55213000       9.92421000      -7.85016000       0.38169503       0.99667152      -1.61619224
Zn       4.93453000      10.08951000      -8.30794000      -0.91145562      -0.23652910       1.45630291
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.41043585 magmom=5.74e-05 free_energy=-276.41081655 stress="-0.005975179300282049 -0.0018824331293100843 0.002232161644085326 -0.0018824331293100843 0.023000557592457914 0.001345392781305026 0.002232161644085326 0.001345392781305026 0.004876212253115409" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.01333771       0.04863120       0.72299372
O        4.70901000       0.37493000      -1.99708000      -0.00928349       0.05345306       0.71826824
O        1.56967000       0.37493000      -7.23145000       0.00114673       0.02626383       0.72133790
O        4.70901000       0.37493000      -7.23163000      -0.00531627       0.01654714       0.72322141
O        3.13933000       1.37281000      -4.61426000       0.00899051      -0.11476406       0.12782929
O        6.27867000       1.37281000      -4.61445000      -0.01172838      -0.16099387       0.11810496
O        3.13933000       1.37281000      -9.84882000       0.01509235      -0.13146421       0.08577958
O        6.27867000       1.37281000      -9.84900000      -0.00515396      -0.12731962       0.09278714
O        0.00000000       3.36856000      -1.99680000       0.14579964      -0.37134339       0.04194517
O        3.13934000       3.36856000      -1.99698000       0.00573972      -0.20001708       0.02491208
O        0.00000000       3.36856000      -7.23136000      -0.17698808      -0.46732736       0.00626673
O        3.13934000       3.36856000      -7.23154000      -0.03525581      -0.39518356       0.01854097
O        1.56967000       4.36645000      -4.61417000      -0.15511683       0.42354967       0.37496255
O        4.70900000       4.36645000      -4.61435000       0.09790854      -0.13682228       0.18449576
O        1.56967000       4.36645000      -9.84873000       0.28176884       0.39446006      -0.14180825
O        4.70900000       4.36645000      -9.84891000      -0.03831306       0.29216191       0.13119688
O        1.66303000       6.47483000      -1.99313000      -1.33995564      -1.58843419      -1.70088925
O        4.92639000       6.24328000      -1.91060000      -1.46871316      -0.61668627       0.39453353
O        1.28304000       6.22656000      -7.03459000       0.18218767       0.81111030      -0.66809304
O        4.46009000       6.30165000      -7.19496000      -0.98088529      -0.28934968      -1.07564128
O        3.17859000       7.12971000      -4.56503000      -0.64305814       1.20863544      -2.09985301
O        6.09954000       7.40525000      -4.59843000       0.32362291       0.55014853       0.74802027
O        3.17033000       7.45684000      -9.84391000       0.20337206      -0.36548625       0.68667049
O        0.26456000       7.20496000      -9.68585000      -1.25209787       0.73452127       0.05495428
O        0.32011000       9.14273000      -1.87555000      -1.00268156       1.50090193      -1.62867267
O        3.19791000       8.97162000      -2.07398000       1.65388037       0.22177194       0.92154173
O        6.25117000       9.41193000      -6.91721000      -1.12502624      -0.60517005      -0.93462766
O        3.35248000       9.52973000      -7.09529000      -0.71056726      -0.64320181       0.38455792
O        1.37871000      10.55967000      -4.52135000       0.14266848      -0.75652616      -0.47492673
O        4.74284000      10.68572000      -4.30209000      -1.54526161      -0.38865521       0.11069680
O        1.32857000      10.48133000      -9.62694000       0.61691072      -1.78060198       0.08817297
O        4.58367000      10.25598000     -10.12456000       0.29782905      -0.74290881       0.32852956
Zn       1.56967000       0.37493000      -0.00603000      -0.00142794       0.99583434      -1.38951405
Zn       4.70901000       0.37493000      -0.00622000      -0.00135843       0.99038949      -1.38251801
Zn       1.56967000       0.37493000      -5.24059000      -0.00951205       0.99677022      -1.40463177
Zn       4.70901000       0.37493000      -5.24077000       0.00862504       0.99051936      -1.40807961
Zn       3.13933000       1.37281000      -2.62340000      -0.01055155      -0.28006505       0.64004000
Zn       6.27867000       1.37281000      -2.62359000       0.01415099      -0.21106313       0.65555080
Zn       3.13933000       1.37281000      -7.85796000      -0.00019473      -0.19086188       0.68640921
Zn       6.27867000       1.37281000      -7.85814000      -0.00846295      -0.17868694       0.69424042
Zn       0.00000000       3.36856000      -0.00594000       0.05288598      -0.36409133      -0.20020453
Zn       3.13934000       3.36856000      -0.00613000      -0.03614960      -0.47392703      -0.10900845
Zn       0.00000000       3.36856000      -5.24050000       0.16547707      -0.40437126      -0.23436846
Zn       3.13934000       3.36856000      -5.24068000      -0.16394667      -0.34147395      -0.24723377
Zn       1.56967000       4.36645000      -2.62331000      -0.14696935       0.20109437      -0.11641705
Zn       4.70900000       4.36645000      -2.62350000       0.20540207       0.07319110       0.10643883
Zn       1.56967000       4.36645000      -7.85787000      -0.16491396       0.46579678       0.17266676
Zn       4.70900000       4.36645000      -7.85805000      -0.00742456       0.19611257       0.06708374
Zn       1.80228000       6.28188000      -0.21916000      -0.49711273      -0.29834457       3.05166172
Zn       4.82436000       6.32938000     -10.33475000       0.17478652       0.27175412       0.09937860
Zn       1.44780000       6.45362000      -5.07673000       0.20926243      -0.77469022      -0.37475948
Zn       4.69130000       6.21537000      -5.30953000      -0.00882457      -0.18592539       0.62726045
Zn       3.23686000       7.00935000      -2.79175000       1.62977815       0.58213062       1.94411447
Zn       6.23935000       7.42266000      -2.47671000       0.45596508      -1.18000001      -1.34291300
Zn       2.67979000       7.33095000      -7.87026000       0.78275704      -0.55464895      -0.30896729
Zn       5.84845000       7.48266000      -7.56858000       1.95803227       0.19800980      -0.87869466
Zn       0.01155000       9.11457000      -0.08724000      -0.37555653       0.82220834       3.51689823
Zn       2.80002000       9.36402000      -0.15345000       0.51554500       0.68978929       1.30134768
Zn       5.93804000       9.40465000      -4.94570000       1.22704194      -0.12860542      -0.75717628
Zn       3.01866000       9.74811000      -5.16367000       0.97269370       0.68185674      -0.18903542
Zn       1.81476000       9.77037000      -2.92658000      -0.63368244       0.86779757      -0.31960810
Zn       4.86351000      10.06732000      -2.52842000      -0.26617370      -0.28357972       0.52058031
Zn       1.58827000       9.95370000      -7.71590000       0.06684080       0.66935856      -1.71129192
Zn       4.77976000      10.16956000      -8.21257000       0.40816504      -0.24217890      -0.79505740
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.30028911 magmom=0.0002374 free_energy=-277.3004467 stress="-0.010144565511063536 0.001594960310133618 -0.0007018878851437051 0.001594960310133618 0.021185297450571815 -0.0005072399942986361 -0.0007018878851437051 -0.0005072399942986361 0.0093378687004743" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00995470       0.03823430       0.71777374
O        4.70901000       0.37493000      -1.99708000      -0.00968012       0.04567254       0.71356587
O        1.56967000       0.37493000      -7.23145000      -0.00042087       0.00946027       0.73067547
O        4.70901000       0.37493000      -7.23163000      -0.01118038      -0.00588274       0.73349310
O        3.13933000       1.37281000      -4.61426000       0.00878568      -0.11384257       0.13391973
O        6.27867000       1.37281000      -4.61445000      -0.01111030      -0.12735087       0.12774310
O        3.13933000       1.37281000      -9.84882000       0.01142378      -0.15088690       0.07784976
O        6.27867000       1.37281000      -9.84900000      -0.00582753      -0.12572799       0.08160028
O        0.00000000       3.36856000      -1.99680000       0.11514186      -0.39421720       0.02406182
O        3.13934000       3.36856000      -1.99698000      -0.05884916      -0.25050130       0.01182624
O        0.00000000       3.36856000      -7.23136000      -0.29750056      -0.66179118       0.02399078
O        3.13934000       3.36856000      -7.23154000      -0.09517897      -0.51241496       0.02220767
O        1.56967000       4.36645000      -4.61417000      -0.06532623       0.48945836       0.29670847
O        4.70900000       4.36645000      -4.61435000       0.10674128      -0.13766839       0.20860524
O        1.56967000       4.36645000      -9.84873000       0.20797766       0.24048887      -0.33210746
O        4.70900000       4.36645000      -9.84891000      -0.10915344      -0.41384472       0.18889744
O        1.58554000       6.42393000      -2.12170000       1.67437108      -2.35108575       0.46251256
O        4.79870000       6.26248000      -1.93990000       0.32553780      -0.25079772       0.22673903
O        1.13873000       6.11087000      -7.12551000       0.41717570       1.55605344       0.35989372
O        4.32583000       6.31516000      -7.19632000       0.53076718      -0.36032699      -1.31983217
O        3.20399000       7.33292000      -4.81401000      -0.99085654       0.17473355       1.11562505
O        6.20928000       7.46943000      -4.58054000      -0.88098641      -0.20849393       0.54446304
O        3.07204000       7.29307000      -9.76259000       0.45199802       0.40968526       0.02798479
O        0.01980000       7.17272000      -9.80186000       0.82702961       0.68814899       0.32187144
O        0.19434000       9.37660000      -2.00487000       0.32336227      -0.84872025       0.53866444
O        3.26412000       8.90796000      -1.86981000      -0.61680523       1.03986152      -0.78529412
O        6.02626000       9.39004000      -6.99629000       1.12470690      -0.13536004      -0.38349460
O        3.33313000       9.37123000      -7.00671000      -1.10170372      -0.05093592      -1.71005011
O        1.42859000      10.33828000      -4.66989000      -0.88472415       0.75583691       0.39465397
O        4.47875000      10.61369000      -4.29458000       1.32070724      -0.27818065       0.65844179
O        1.37193000      10.08807000      -9.51050000      -0.29858857       0.20777172      -0.52717599
O        4.72510000      10.19794000     -10.13135000      -1.33502791       0.05125661       1.13173499
Zn       1.56967000       0.37493000      -0.00603000      -0.00120631       1.00259072      -1.38287765
Zn       4.70901000       0.37493000      -0.00622000      -0.00096921       0.99947425      -1.37504141
Zn       1.56967000       0.37493000      -5.24059000      -0.00868056       0.99669273      -1.41801705
Zn       4.70901000       0.37493000      -5.24077000       0.00778484       0.98976409      -1.42303364
Zn       3.13933000       1.37281000      -2.62340000      -0.01312377      -0.27184853       0.65004772
Zn       6.27867000       1.37281000      -2.62359000       0.01367087      -0.21287035       0.66226560
Zn       3.13933000       1.37281000      -7.85796000       0.00082788      -0.16178002       0.69820300
Zn       6.27867000       1.37281000      -7.85814000      -0.01452986      -0.13121554       0.71317215
Zn       0.00000000       3.36856000      -0.00594000       0.04244300      -0.38782164      -0.19289265
Zn       3.13934000       3.36856000      -0.00613000      -0.01690020      -0.54192626      -0.11176975
Zn       0.00000000       3.36856000      -5.24050000       0.16995582      -0.44721795      -0.33469121
Zn       3.13934000       3.36856000      -5.24068000      -0.17428617      -0.40774322      -0.32549011
Zn       1.56967000       4.36645000      -2.62331000      -0.16752806      -0.01356467      -0.12894306
Zn       4.70900000       4.36645000      -2.62350000       0.22322258       0.19299443       0.22430973
Zn       1.56967000       4.36645000      -7.85787000      -0.05981246      -0.14534286      -0.00793506
Zn       4.70900000       4.36645000      -7.85805000      -0.04068088       0.40358867       0.20072226
Zn       1.79966000       6.23927000      -0.21639000      -1.33473591      -0.21931530       1.04953235
Zn       4.73216000       6.25943000     -10.29812000      -0.49141768       0.33700266      -0.64830831
Zn       1.43389000       6.43080000      -5.04762000       1.01982988      -0.69441333      -1.02957015
Zn       4.67207000       6.18035000      -5.33363000       0.25171149       0.68482999       0.72957730
Zn       3.29081000       6.98005000      -2.86802000       0.34612569       1.39936537      -0.22630702
Zn       0.12855000       7.37623000      -2.51409000      -2.67755407       1.01649587      -0.85575944
Zn       2.63470000       7.20216000      -7.88423000       0.58173632      -0.20153093       0.63241318
Zn       5.92934000       7.43304000      -7.59604000       0.26978662      -0.00798917      -0.67141464
Zn       6.21476000       9.04196000      -0.04028000       0.10794955       0.22149496       0.94061729
Zn       2.75691000       9.32940000     -10.46727000       2.03255839      -0.25191517      -0.27194690
Zn       6.04180000       9.43406000      -4.89781000      -0.83220032       0.28426230      -1.11618795
Zn       3.08491000       9.78010000      -5.20936000       1.04568672      -0.87252106       0.01391227
Zn       1.81767000       9.83119000      -2.93408000       0.91959350      -0.33825630       0.97965263
Zn       4.82006000      10.09681000      -2.48177000      -1.39980074      -0.03811543      -0.10554129
Zn       1.62247000      10.01110000      -7.68116000      -0.88792802      -0.73346814       0.44238657
Zn       4.65824000      10.22299000      -8.16111000       0.40571039      -0.77833240      -1.12863386
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.54017964 magmom=0.0009649 free_energy=-276.54048154 stress="-0.012542947749397093 -0.0009284715933860169 -0.0023847322201544885 -0.0009284715933860169 0.014607962372034634 0.0005641414425013186 -0.0023847322201544885 0.0005641414425013186 0.007420590118250215" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00123737       0.00054376       0.71734217
O        4.70901000       0.37493000      -1.99708000       0.00313886      -0.01125984       0.72107340
O        1.56967000       0.37493000      -7.23145000      -0.00235751       0.01323964       0.73778096
O        4.70901000       0.37493000      -7.23163000      -0.00743590       0.02283435       0.73606981
O        3.13933000       1.37281000      -4.61426000       0.01437944      -0.06606308       0.08035447
O        6.27867000       1.37281000      -4.61445000      -0.01893213      -0.07102252       0.08232492
O        3.13933000       1.37281000      -9.84882000      -0.00455241      -0.13260655       0.12777322
O        6.27867000       1.37281000      -9.84900000       0.00646243      -0.12441506       0.12439747
O        0.00000000       3.36856000      -1.99680000      -0.00899899      -0.65933682      -0.02458387
O        3.13934000       3.36856000      -1.99698000       0.12945486      -0.74283367       0.01016467
O        0.00000000       3.36856000      -7.23136000      -0.15609814      -0.47767848       0.03394449
O        3.13934000       3.36856000      -7.23154000      -0.24536931      -0.43628118       0.07716019
O        1.56967000       4.36645000      -4.61417000      -0.06890902       0.40662726      -0.31988035
O        4.70900000       4.36645000      -4.61435000      -0.01958908       0.20584471      -0.03848619
O        1.56967000       4.36645000      -9.84873000       0.02657403      -0.05547768       0.12883397
O        4.70900000       4.36645000      -9.84891000       0.00220230      -1.03168706       0.13407482
O        1.72152000       6.05392000      -2.20015000      -0.23292607       4.50495565       1.45619761
O        4.72851000       6.21801000      -1.90674000       0.92182868       0.32171109      -0.14567042
O        1.11657000       6.27425000      -7.12873000       0.66789137      -1.38752888       1.05136910
O        4.32918000       6.24375000      -7.46531000       1.30149166       0.06793871       1.80191806
O        3.02779000       7.55713000      -4.85694000       0.76429945      -1.17902488       1.04211473
O        6.14593000       7.47649000      -4.46549000      -0.44527793      -0.85972840      -1.13560173
O        3.06473000       7.21870000      -9.70645000      -0.22324732       0.49635397      -1.03750970
O        6.20366000       7.23890000      -9.83996000       0.75371650      -1.63505355       0.31422878
O        0.15295000       9.44582000      -2.06221000       0.33370434      -1.28901774       1.01619653
O        3.22143000       9.05917000      -1.82197000      -0.63820907      -0.23215828      -0.25815523
O        6.02281000       9.33957000      -7.15280000       0.11238770       0.28886793       0.91822707
O        3.11808000       9.20273000      -7.18727000       1.66806175       0.05484702       0.79689964
O        1.40905000      10.30345000      -4.73152000       1.47842626       0.91273131       0.78641606
O        4.47596000      10.50626000      -4.18102000       0.99301459       0.46231917      -1.51560789
O        1.32354000       9.75099000      -9.46296000      -0.24206445       1.21787660      -0.11339578
O        4.59642000      10.13718000      -9.94827000      -0.37936708       0.28822722      -1.57982467
Zn       1.56967000       0.37493000      -0.00603000       0.00195637       0.99429951      -1.41477254
Zn       4.70901000       0.37493000      -0.00622000      -0.00259889       0.99873554      -1.41814334
Zn       1.56967000       0.37493000      -5.24059000      -0.00073842       0.99247072      -1.40613036
Zn       4.70901000       0.37493000      -5.24077000       0.00134844       0.98213591      -1.40197550
Zn       3.13933000       1.37281000      -2.62340000       0.00162564      -0.13632102       0.74327549
Zn       6.27867000       1.37281000      -2.62359000       0.00208243      -0.14215061       0.73801812
Zn       3.13933000       1.37281000      -7.85796000      -0.00653230      -0.21038009       0.66031360
Zn       6.27867000       1.37281000      -7.85814000      -0.00572951      -0.19626917       0.66764881
Zn       0.00000000       3.36856000      -0.00594000      -0.09898900      -0.43028509      -0.31676109
Zn       3.13934000       3.36856000      -0.00613000       0.10951102      -0.59252823      -0.31148692
Zn       0.00000000       3.36856000      -5.24050000       0.24032778      -0.56802627      -0.32013066
Zn       3.13934000       3.36856000      -5.24068000      -0.23344626      -0.56531366      -0.31284691
Zn       1.56967000       4.36645000      -2.62331000      -0.42924026      -3.42197865      -0.66632660
Zn       4.70900000       4.36645000      -2.62350000       0.13731351      -0.02142522       0.46557467
Zn       1.56967000       4.36645000      -7.85787000      -0.26486969       0.12671350       0.18909636
Zn       4.70900000       4.36645000      -7.85805000       0.11140711      -0.10795505      -0.01024116
Zn       1.72744000       6.18898000      -0.14239000      -1.11731817       0.51028685      -0.06485230
Zn       4.62690000       6.21668000     -10.29626000       0.27140991       0.76494382      -0.59619029
Zn       1.46896000       6.37332000      -5.07334000      -0.13821495       0.02339590      -0.53287459
Zn       4.66636000       6.18573000      -5.31442000      -0.42733191       1.46821407      -0.52689758
Zn       3.36259000       7.02785000      -2.94097000      -0.43939480       1.14247343       0.07583795
Zn       0.17659000       7.36081000      -2.58761000      -0.59098984      -0.26042007       1.14030692
Zn       2.62494000       7.07574000      -7.86680000       1.13233132       1.19637794       0.20004472
Zn       6.01941000       7.39429000      -7.66609000      -1.41284311       0.99756589      -1.17193082
Zn       6.14200000       8.99882000     -10.39972000      -0.42881682       1.42894470      -0.76095547
Zn       2.83459000       9.28436000     -10.33689000       1.54374342      -0.57133575      -0.74033064
Zn       6.08879000       9.46655000      -4.91452000      -1.60058070      -0.44041127      -1.01363610
Zn       3.19282000       9.76297000      -5.26591000      -0.48809680      -1.18762700      -0.81989618
Zn       1.86008000       9.87402000      -2.89571000      -0.29757296       0.06450957      -0.23884994
Zn       4.70796000      10.11848000      -2.43283000       0.12240476      -0.39287195       1.19221423
Zn       1.59334000      10.03394000      -7.64149000      -2.56194059      -0.06831305      -0.21309715
Zn       4.56847000      10.22850000      -8.16537000       0.38484608      -1.25119991       1.45984897
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.12029494 magmom=0.0001687 free_energy=-277.12053745 stress="-0.010547888329291492 -0.003317691620881253 -0.001833735177419461 -0.003317691620881253 0.018080998726304722 0.00026034406855326894 -0.001833735177419461 0.00026034406855326894 0.007912142803376002" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00041426      -0.00094507       0.72533965
O        4.70901000       0.37493000      -1.99708000       0.00315677       0.00701402       0.72256797
O        1.56967000       0.37493000      -7.23145000       0.00713647       0.01227664       0.72825742
O        4.70901000       0.37493000      -7.23163000      -0.01363723       0.02072763       0.72627328
O        3.13933000       1.37281000      -4.61426000      -0.00404794      -0.10988440       0.09034732
O        6.27867000       1.37281000      -4.61445000      -0.00266647      -0.11902715       0.09949357
O        3.13933000       1.37281000      -9.84882000      -0.00832425      -0.13790254       0.11908001
O        6.27867000       1.37281000      -9.84900000       0.00508216      -0.11079456       0.10569499
O        0.00000000       3.36856000      -1.99680000       0.16377609      -0.49076150       0.03700461
O        3.13934000       3.36856000      -1.99698000       0.01649880      -0.52812012       0.04829180
O        0.00000000       3.36856000      -7.23136000      -0.02307168      -0.59380083      -0.00217804
O        3.13934000       3.36856000      -7.23154000      -0.18720025      -0.36746710       0.01984782
O        1.56967000       4.36645000      -4.61417000       0.01422672       0.16186903       0.20954373
O        4.70900000       4.36645000      -4.61435000      -0.21380237       0.28490309      -0.12059351
O        1.56967000       4.36645000      -9.84873000       0.10191345      -0.62335636       0.46136305
O        4.70900000       4.36645000      -9.84891000      -0.11434473      -0.92800223       0.16403612
O        1.82382000       6.35367000      -2.01832000      -0.60508086      -0.71620380      -0.62088909
O        4.85553000       6.24255000      -1.90737000      -0.37760226       0.32026762      -0.49480500
O        1.22091000       6.22461000      -6.95130000      -0.08080543      -0.28109923      -2.07208925
O        4.59063000       6.21063000      -7.36953000      -1.22680165       0.74754480       1.00731025
O        2.97843000       7.55232000      -4.69566000       0.14139213      -0.14885814      -1.70287015
O        5.98745000       7.31212000      -4.55567000       1.58376897       0.95157089       0.20043652
O        3.01949000       7.25499000      -9.82467000       0.07038858      -0.18613742       1.17365160
O        0.00219000       7.04231000      -9.80253000      -0.90827970       0.74405830       0.47001148
O        0.18792000       9.21995000      -1.89276000      -1.09919986       0.38230392      -0.14245660
O        3.07688000       9.16944000      -1.79876000       1.06898750      -0.97699408       0.88551412
O        6.04929000       9.33929000      -7.10647000      -1.13865264      -0.13107125       0.94930208
O        3.14184000       9.07137000      -7.27258000      -0.42514243       0.60764894       0.82126281
O        1.63139000      10.45744000      -4.63620000      -0.72218206      -0.56531584      -0.50398286
O        4.72706000      10.49057000      -4.28759000      -1.39717952       0.34948572       0.71999429
O        1.25014000       9.68679000      -9.42859000       1.30705808       0.81155013      -0.37697405
O        4.43095000      10.20169000      -9.99434000       2.50194245       1.38098097       0.48853633
Zn       1.56967000       0.37493000      -0.00603000       0.00227764       0.99307577      -1.40985117
Zn       4.70901000       0.37493000      -0.00622000      -0.00308171       1.00025165      -1.40817573
Zn       1.56967000       0.37493000      -5.24059000       0.00015354       0.99574799      -1.40209956
Zn       4.70901000       0.37493000      -5.24077000       0.00053136       0.99773268      -1.40023409
Zn       3.13933000       1.37281000      -2.62340000      -0.00325053      -0.16305124       0.70228260
Zn       6.27867000       1.37281000      -2.62359000       0.00954501      -0.17245042       0.69965185
Zn       3.13933000       1.37281000      -7.85796000      -0.00383349      -0.22584142       0.66470347
Zn       6.27867000       1.37281000      -7.85814000      -0.00312853      -0.15845597       0.69196100
Zn       0.00000000       3.36856000      -0.00594000      -0.15219506      -0.44722982      -0.29603162
Zn       3.13934000       3.36856000      -0.00613000       0.12140492      -0.60093810      -0.30580385
Zn       0.00000000       3.36856000      -5.24050000       0.02051311      -0.43858431      -0.30453375
Zn       3.13934000       3.36856000      -5.24068000      -0.01093258      -0.49639362      -0.21678343
Zn       1.56967000       4.36645000      -2.62331000       0.05954622       0.50500087       0.22264045
Zn       4.70900000       4.36645000      -2.62350000       0.09767188       0.38931763       0.28965714
Zn       1.56967000       4.36645000      -7.85787000      -0.32764512      -0.04715211       0.27521844
Zn       4.70900000       4.36645000      -7.85805000       0.22411837      -0.56060448      -0.08162188
Zn       1.57830000       6.16391000      -0.06215000      -0.34910009       0.71663363      -0.68352354
Zn       4.52651000       6.21194000     -10.33462000       0.95940130       0.51411207      -0.91609310
Zn       1.50421000       6.30902000      -5.12811000      -0.43420748       0.45779118       1.49644763
Zn       4.63551000       6.27191000      -5.32273000      -0.67440987      -0.20733937      -0.63965304
Zn       3.42310000       7.14640000      -3.00310000       0.41923324      -0.30529990       3.10064070
Zn       0.17906000       7.33828000      -2.61304000      -0.34184629      -0.12837159       0.48408060
Zn       2.68690000       7.00270000      -7.83812000       1.73321050       1.03611361      -0.57481637
Zn       6.05400000       7.39812000      -7.80757000       0.30709396       0.14556420      -0.31121960
Zn       6.03931000       9.01510000     -10.32164000       0.11641821       0.03885866      -0.98813472
Zn       2.98800000       9.18785000     -10.24649000      -2.97072454      -1.10699729      -0.60495221
Zn       6.06561000       9.47955000      -4.99477000       1.90738280      -0.84673692      -0.62474853
Zn       3.28717000       9.67111000      -5.36842000      -0.30630302      -0.41518896       0.61224332
Zn       1.87793000       9.92764000      -2.87119000      -2.19145979       0.44919624      -0.80539691
Zn       4.58449000      10.12199000      -2.33438000       1.99196767      -0.45769771      -0.80031800
Zn       1.43861000      10.04044000      -7.60377000       0.53573686      -0.52024404      -0.36826038
Zn       4.49870000      10.15931000      -8.11013000       0.82819040      -0.70727900      -0.03359799
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-275.97770221 magmom=0.000111 free_energy=-275.97786573 stress="-0.006357678471749175 -0.00017611098323174333 0.0005613980433386187 -0.00017611098323174333 0.020233455730875184 -0.001225898783256044 0.0005613980433386187 -0.001225898783256044 0.004995841891640715" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00188210       0.04571500       0.72440533
O        4.70901000       0.37493000      -1.99708000       0.00056606       0.05285851       0.72081611
O        1.56967000       0.37493000      -7.23145000       0.00777229       0.01803252       0.72057269
O        4.70901000       0.37493000      -7.23163000      -0.01296708      -0.00851415       0.72336716
O        3.13933000       1.37281000      -4.61426000      -0.02115343      -0.13046666       0.13209805
O        6.27867000       1.37281000      -4.61445000       0.01501539      -0.14575210       0.14335854
O        3.13933000       1.37281000      -9.84882000      -0.00793878      -0.11240567       0.07898134
O        6.27867000       1.37281000      -9.84900000      -0.00165954      -0.11228492       0.06453901
O        0.00000000       3.36856000      -1.99680000       0.19674652      -0.25943288       0.08247119
O        3.13934000       3.36856000      -1.99698000      -0.05995156      -0.22540172       0.07011636
O        0.00000000       3.36856000      -7.23136000      -0.16812360      -0.71054078      -0.01705156
O        3.13934000       3.36856000      -7.23154000      -0.00078691      -0.47319776      -0.02614830
O        1.56967000       4.36645000      -4.61417000       0.03777302      -0.04609373       0.54867352
O        4.70900000       4.36645000      -4.61435000      -0.20426415       0.35581574       0.05682603
O        1.56967000       4.36645000      -9.84873000       0.09627964      -0.60179164       0.07467497
O        4.70900000       4.36645000      -9.84891000      -0.21397634      -0.32723261       0.09194418
O        1.82172000       6.64498000      -1.90150000       0.04230003      -2.04291685      -0.52935543
O        4.90388000       6.31700000      -1.99021000      -0.89939028      -0.93597257       0.54563979
O        1.33796000       6.09549000      -7.10600000      -0.32177005       1.33430790      -0.04830764
O        4.64738000       6.31847000      -7.12953000      -0.47847532      -0.54767690      -3.07506573
O        3.00048000       7.47773000      -4.78046000       0.53391016       0.04678984       0.63038855
O        6.13851000       7.31045000      -4.64024000       0.56648278       0.59089171       0.65512104
O        2.98257000       7.22311000      -9.72920000       0.22138149      -0.97892809       0.12385389
O        6.16645000       6.95074000      -9.68725000      -0.76003640       1.02929664      -1.95937366
O        0.00012000       9.06334000      -1.73927000      -0.09532284       1.33573284      -1.03102830
O        3.07801000       9.11106000      -1.66804000      -0.43264190       0.32943828      -1.26645789
O        5.89279000       9.32457000      -6.91420000       0.43282089      -0.37925331      -2.22593012
O        3.10665000       9.04353000      -7.19844000      -1.23302542       0.20920306      -0.79959867
O        1.73745000      10.51662000      -4.63552000      -0.81340654      -0.94182897      -0.55405929
O        4.73758000      10.53286000      -4.31827000      -0.56163157      -0.91354749       0.92721376
O        1.41572000       9.81144000      -9.45656000      -0.79588631       0.07813021       0.12597320
O        4.64680000      10.46972000      -9.99620000      -0.75313838      -1.11515745       1.46192467
Zn       1.56967000       0.37493000      -0.00603000       0.00056612       0.98589762      -1.38432106
Zn       4.70901000       0.37493000      -0.00622000      -0.00101767       0.98879801      -1.37822111
Zn       1.56967000       0.37493000      -5.24059000      -0.00133735       0.98364088      -1.41486345
Zn       4.70901000       0.37493000      -5.24077000       0.00130719       0.99451726      -1.42239474
Zn       3.13933000       1.37281000      -2.62340000      -0.00246099      -0.26316268       0.63437688
Zn       6.27867000       1.37281000      -2.62359000       0.00755514      -0.26531100       0.63478683
Zn       3.13933000       1.37281000      -7.85796000       0.00704799      -0.19086002       0.70865531
Zn       6.27867000       1.37281000      -7.85814000      -0.01218423      -0.11679832       0.73716587
Zn       0.00000000       3.36856000      -0.00594000      -0.08166196      -0.54218282      -0.18411239
Zn       3.13934000       3.36856000      -0.00613000       0.02404825      -0.59489062      -0.19480440
Zn       0.00000000       3.36856000      -5.24050000      -0.17272842      -0.33734799      -0.34347171
Zn       3.13934000       3.36856000      -5.24068000       0.17018849      -0.41618100      -0.24599853
Zn       1.56967000       4.36645000      -2.62331000       0.13563380       0.57005567       0.17298045
Zn       4.70900000       4.36645000      -2.62350000       0.09173786       0.46169857      -0.06427786
Zn       1.56967000       4.36645000      -7.85787000      -0.14353468      -0.69030772      -0.02539703
Zn       4.70900000       4.36645000      -7.85805000       0.18534617       0.35611344       0.31343172
Zn       1.40526000       6.17587000      -0.02027000       0.90014607       0.60029606      -0.91784170
Zn       4.47071000       6.23618000     -10.42779000       0.49526137      -0.10759802      -0.89138172
Zn       1.51286000       6.26555000      -5.12444000      -0.71583295       0.51508357      -0.23061836
Zn       4.56761000       6.36209000      -5.34715000       0.38419025      -0.23166997       2.35819556
Zn       3.49799000       7.26892000      -2.92206000      -1.01658501       0.29928088       1.03953147
Zn       0.16416000       7.30895000      -2.61182000       0.12419125       0.45719788      -0.60234109
Zn       2.85122000       6.98600000      -7.83230000       0.84257884       0.71662047       0.69791950
Zn       6.09251000       7.41428000      -7.96706000       0.14123806      -0.10282384       3.14309931
Zn       5.94153000       9.04838000     -10.29246000       1.65890249       0.49329403      -0.05478021
Zn       3.03049000       9.05705000     -10.18188000      -0.34388123       1.60296064      -0.43694236
Zn       6.12695000       9.45237000      -5.09862000       1.06617632       0.07880569       2.55190837
Zn       3.36946000       9.54986000      -5.43798000      -0.31126640       0.60530324       2.51766834
Zn       1.79364000       9.99609000      -2.87271000      -0.59074433      -0.85574362       0.82985549
Zn       4.56223000      10.09754000      -2.25947000       1.65579753      -0.15952724      -1.41604670
Zn       1.28016000      10.01739000      -7.58712000       0.83757959      -0.68525934      -0.68681198
Zn       4.47061000      10.04716000      -8.04786000       0.34635847       0.43228431      -1.61553147
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.5514621 magmom=0.0003539 free_energy=-276.55166556 stress="-0.011301770525748019 0.003192532042719469 -0.0020263730152165755 0.003192532042719469 0.0183170921850965 0.0017621417659872522 -0.0020263730152165755 0.0017621417659872522 0.007698900539343085" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00079099       0.04144304       0.70426121
O        4.70901000       0.37493000      -1.99708000       0.00428799       0.04517170       0.70129248
O        1.56967000       0.37493000      -7.23145000       0.00751403       0.01431479       0.74298392
O        4.70901000       0.37493000      -7.23163000      -0.01124074       0.00212656       0.74528294
O        3.13933000       1.37281000      -4.61426000      -0.01985642      -0.07754359       0.10934441
O        6.27867000       1.37281000      -4.61445000       0.01590765      -0.07880867       0.12427311
O        3.13933000       1.37281000      -9.84882000      -0.01592757      -0.15519380       0.10198324
O        6.27867000       1.37281000      -9.84900000      -0.00120267      -0.16714036       0.08688061
O        0.00000000       3.36856000      -1.99680000       0.16573317      -0.28568820      -0.05732663
O        3.13934000       3.36856000      -1.99698000      -0.06416132      -0.36460364      -0.05191556
O        0.00000000       3.36856000      -7.23136000      -0.09683104      -0.58138337       0.10770185
O        3.13934000       3.36856000      -7.23154000      -0.08292396      -0.38738176       0.09396911
O        1.56967000       4.36645000      -4.61417000       0.02251489       0.18268073       0.21723654
O        4.70900000       4.36645000      -4.61435000      -0.06998404       0.81266775      -0.16189694
O        1.56967000       4.36645000      -9.84873000      -0.21225117      -0.23341846      -0.13718899
O        4.70900000       4.36645000      -9.84891000      -0.09795012      -0.22305771      -0.07366267
O        1.79568000       6.48627000      -1.92633000      -0.45732095      -1.16908793      -0.66124161
O        4.79488000       6.22219000      -1.99204000       0.62272890       0.18611872      -0.63754843
O        1.36418000       6.23754000      -7.34160000      -0.48338399       0.31705406       1.20745026
O        4.63018000       6.30206000      -7.32202000       1.91869130      -1.05568576       1.56986703
O        3.09687000       7.43839000      -4.78826000      -0.59466982       0.55338557       1.39639225
O        0.14596000       7.47827000      -4.57188000      -1.56107665      -0.32742279      -0.14685864
O        2.97206000       7.03040000      -9.65970000      -0.67299557       1.06043376      -1.53709640
O        5.91064000       7.14800000      -9.89213000       1.81405028       1.09706472       0.38430899
O        6.10418000       9.16318000      -1.79309000       2.61490509      -0.62280729       0.03044220
O        3.00747000       9.10538000      -1.75618000      -0.12934984       0.38875840       0.14191061
O        5.81291000       9.21254000      -7.04813000       0.56199442      -0.63670052       1.05631983
O        2.83825000       9.09312000      -7.22695000       1.41048467       0.12240532       0.56046948
O        1.64700000      10.36483000      -4.74356000      -0.19596640      -0.35603087       0.80667492
O        4.58580000      10.40776000      -4.15000000       0.70762791      -0.76443435      -1.02427500
O        1.44464000       9.95392000      -9.49079000      -0.46178299      -0.50787033      -0.58094344
O        4.74986000      10.54003000      -9.72061000      -0.79921398      -0.50936275      -1.62595255
Zn       1.56967000       0.37493000      -0.00603000      -0.00409501       0.99874172      -1.37844392
Zn       4.70901000       0.37493000      -0.00622000       0.00334168       1.00464098      -1.37501110
Zn       1.56967000       0.37493000      -5.24059000      -0.00249980       0.97275569      -1.42215568
Zn       4.70901000       0.37493000      -5.24077000       0.00101412       0.98387378      -1.42643443
Zn       3.13933000       1.37281000      -2.62340000      -0.00124635      -0.22281810       0.69115510
Zn       6.27867000       1.37281000      -2.62359000       0.00409117      -0.25226037       0.68071485
Zn       3.13933000       1.37281000      -7.85796000       0.00169339      -0.20497895       0.66375054
Zn       6.27867000       1.37281000      -7.85814000      -0.00726999      -0.14194573       0.68248552
Zn       0.00000000       3.36856000      -0.00594000      -0.10644701      -0.47223055      -0.10199317
Zn       3.13934000       3.36856000      -0.00613000       0.04131593      -0.41150808      -0.15070936
Zn       0.00000000       3.36856000      -5.24050000      -0.21311813      -0.47773232      -0.39326251
Zn       3.13934000       3.36856000      -5.24068000       0.19305033      -0.52967646      -0.31009149
Zn       1.56967000       4.36645000      -2.62331000       0.19512582       0.61855486       0.44377147
Zn       4.70900000       4.36645000      -2.62350000      -0.03555157      -0.22768432      -0.14882138
Zn       1.56967000       4.36645000      -7.85787000      -0.16319813      -0.11077171      -0.02589200
Zn       4.70900000       4.36645000      -7.85805000       0.18412471       0.09190052      -0.05653745
Zn       1.27861000       6.22038000      -0.02648000       0.70122572       0.30739650       0.03909115
Zn       4.43688000       6.24991000      -0.10367000      -0.68573407      -1.23969700      -0.04718768
Zn       1.49005000       6.24983000      -5.12094000       0.25661509       0.27946271      -1.07867602
Zn       4.52282000       6.42448000      -5.29085000       2.30243227      -1.36228627      -0.50745378
Zn       3.51938000       7.40565000      -2.76412000      -1.77516891       0.13013655      -0.04979922
Zn       0.15097000       7.30078000      -2.63275000       0.04911849       0.24772710       0.54821341
Zn       3.05466000       7.01827000      -7.78744000      -1.81825407       1.45952179       0.43501692
Zn       6.14783000       7.41790000      -7.98165000       0.25791080      -0.85802692       0.81141111
Zn       5.93467000       9.10800000     -10.27276000       1.65871304       0.89621872      -0.22656745
Zn       3.03513000       8.99825000     -10.14186000      -0.91845408       0.81405379      -0.34850018
Zn       6.25739000       9.41984000      -5.09437000      -0.44478007       0.46798050       0.91755939
Zn       3.43038000       9.45366000      -5.38373000      -1.06212432       0.39910016       0.85911171
Zn       1.66611000      10.02173000      -2.84013000      -0.44281482      -0.59158613      -0.27922330
Zn       4.62563000      10.06613000      -2.26577000      -1.17593655       0.75591422      -1.25114048
Zn       1.17402000       9.95794000      -7.61084000       0.89586872       0.17269421      -1.05596597
Zn       4.45221000       9.95360000      -8.06611000      -1.72650849       0.18252616       0.66844727
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.78456244 magmom=0.000387 free_energy=-276.78588342 stress="-0.009768449231387012 -0.0022440748125538996 -0.001317974786665917 -0.0022440748125538996 0.010590939637808003 -0.0011072835584844405 -0.001317974786665917 -0.0011072835584844405 0.008766480204277864" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00121890      -0.00234337       0.72191822
O        4.70901000       0.37493000      -1.99708000       0.00052494      -0.01805013       0.72541154
O        1.56967000       0.37493000      -7.23145000       0.01157294       0.02087245       0.73052466
O        4.70901000       0.37493000      -7.23163000      -0.01364368       0.03675652       0.72690567
O        3.13933000       1.37281000      -4.61426000      -0.01458084      -0.09812385       0.07231184
O        6.27867000       1.37281000      -4.61445000       0.01032332      -0.11274587       0.08576288
O        3.13933000       1.37281000      -9.84882000      -0.01177836      -0.12575552       0.14011519
O        6.27867000       1.37281000      -9.84900000      -0.00875018      -0.16361537       0.12485874
O        0.00000000       3.36856000      -1.99680000      -0.04631607      -0.65480249       0.00927144
O        3.13934000       3.36856000      -1.99698000       0.13038296      -0.70518153       0.02774533
O        0.00000000       3.36856000      -7.23136000       0.12168788      -0.52005957       0.03642268
O        3.13934000       3.36856000      -7.23154000      -0.13739439      -0.23297410       0.01423678
O        1.56967000       4.36645000      -4.61417000      -0.01329573       0.25300022      -0.34820728
O        4.70900000       4.36645000      -4.61435000      -0.04442130       0.76670865      -0.28133404
O        1.56967000       4.36645000      -9.84873000      -0.36190144       0.28144740       0.13688198
O        4.70900000       4.36645000      -9.84891000      -0.09556964       0.26979180      -0.18787472
O        1.68002000       6.11191000      -2.06503000      -0.20065898       2.58309971       0.91069544
O        4.78756000       6.18805000      -2.10439000       0.16614160       1.39867988      -0.23980166
O        1.37939000       6.43369000      -7.29505000       1.88580875      -1.51365931       0.96365113
O        4.85805000       6.14818000      -7.28778000      -1.42444565       1.42057434       1.12241302
O        3.11897000       7.47183000      -4.53538000       0.01188781      -0.83823725      -0.82622240
O        0.11258000       7.53368000      -4.53538000      -0.99518528      -1.69936217      -0.59630899
O        2.86938000       7.05020000      -9.85199000       0.71644228       0.77545216       0.88337759
O        5.94867000       7.42937000     -10.10793000      -0.15846604      -2.65717044       1.29960581
O        0.09240000       9.22116000      -1.88485000      -1.15501034       0.04024545       0.58271792
O        2.93525000       9.19598000      -1.81489000       1.08358769       0.46207221       1.14952960
O        5.82711000       9.02103000      -7.04949000      -0.26147482       1.32603406       0.68161459
O        2.84150000       9.15870000      -7.17024000       0.54209385      -0.45578114       0.52966999
O        1.61327000      10.19439000      -4.68704000       2.00503391       1.42215298       0.38508205
O        4.60592000      10.13675000      -4.17441000       1.98203037       0.89440131      -0.27872023
O        1.37543000      10.00248000      -9.60201000       0.71111928       0.06345680       0.73092145
O        4.65932000      10.48951000      -9.75679000      -1.03513917      -0.63964921      -0.54236890
Zn       1.56967000       0.37493000      -0.00603000      -0.00848717       1.00351062      -1.41118730
Zn       4.70901000       0.37493000      -0.00622000       0.00840917       1.00364981      -1.41749970
Zn       1.56967000       0.37493000      -5.24059000      -0.00536403       0.99519789      -1.39101948
Zn       4.70901000       0.37493000      -5.24077000       0.00350258       1.00400464      -1.38533038
Zn       3.13933000       1.37281000      -2.62340000       0.01273014      -0.11470800       0.73358163
Zn       6.27867000       1.37281000      -2.62359000      -0.01038358      -0.12729131       0.72599459
Zn       3.13933000       1.37281000      -7.85796000      -0.01064379      -0.25596988       0.63977891
Zn       6.27867000       1.37281000      -7.85814000       0.01025944      -0.17214753       0.66195499
Zn       0.00000000       3.36856000      -0.00594000      -0.01381985      -0.51599614      -0.28911400
Zn       3.13934000       3.36856000      -0.00613000      -0.05769231      -0.46695451      -0.32085544
Zn       0.00000000       3.36856000      -5.24050000      -0.16394672      -0.45820056      -0.27570710
Zn       3.13934000       3.36856000      -5.24068000       0.14234686      -0.46927148      -0.17677307
Zn       1.56967000       4.36645000      -2.62331000      -0.01046492      -1.14744704      -0.11052957
Zn       4.70900000       4.36645000      -2.62350000      -0.07280595      -0.92364851      -0.35979462
Zn       1.56967000       4.36645000      -7.85787000      -0.20145531       0.36910492      -0.00240777
Zn       4.70900000       4.36645000      -7.85805000       0.05292941      -1.07664079      -0.37018316
Zn       1.19229000       6.27975000      -0.04077000       0.54453336      -0.53151233      -0.58876961
Zn       4.38416000       6.20766000      -0.24319000       0.40183455      -0.28979067       1.15227889
Zn       1.47467000       6.25542000      -5.17168000       0.27265875       0.71534712      -0.20671649
Zn       4.59082000       6.42263000      -5.24028000       0.98328029      -0.53975671       0.25424567
Zn       3.44480000       7.53749000      -2.60909000      -1.09138503      -1.34519400      -0.22605839
Zn       0.14361000       7.30434000      -2.62820000       0.32302193      -0.33221400       0.65226352
Zn       3.18329000       7.11335000      -7.71725000      -0.71424073       0.04045403      -0.61245300
Zn       6.20837000       7.38504000      -7.93731000      -0.41978501      -0.50500298      -1.22764587
Zn       6.01977000       9.23155000     -10.26893000       0.71077776       2.04831595      -1.00784256
Zn       2.99218000       8.99278000     -10.12567000      -0.62190715       1.21569218      -0.88399813
Zn       0.06389000       9.40169000      -5.03333000      -2.47857454      -0.43562636      -0.42072666
Zn       3.42711000       9.37781000      -5.27787000      -2.30058915      -0.46650536      -0.54694410
Zn       1.51461000      10.01306000      -2.81746000       0.44612910       0.11543270      -0.47144864
Zn       4.65305000      10.05885000      -2.32873000       0.00797271      -0.47677637       0.32217288
Zn       1.11736000       9.90403000      -7.69483000       0.75777016       0.07443927      -0.99066116
Zn       4.35606000       9.86939000      -8.05369000       0.10156445       0.48827077       0.06058779
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.33056222 magmom=0.0010027 free_energy=-277.33124135 stress="-0.013380363813632303 -0.0005190989927095059 0.0031929180675758866 -0.0005190989927095059 0.016090980198629548 -0.0011121801409823694 0.0031929180675758866 -0.0011121801409823694 0.004144066018567134" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00476517       0.02443045       0.73391723
O        4.70901000       0.37493000      -1.99708000      -0.00393561       0.01020516       0.73735265
O        1.56967000       0.37493000      -7.23145000       0.00300666       0.00785965       0.70803524
O        4.70901000       0.37493000      -7.23163000      -0.00095791       0.01786639       0.70796499
O        3.13933000       1.37281000      -4.61426000      -0.01058133      -0.19447446       0.11547741
O        6.27867000       1.37281000      -4.61445000       0.00892678      -0.20472746       0.11198349
O        3.13933000       1.37281000      -9.84882000      -0.00254457      -0.11499130       0.09655774
O        6.27867000       1.37281000      -9.84900000      -0.01502506      -0.14234658       0.09970475
O        0.00000000       3.36856000      -1.99680000      -0.11249911      -0.42594760       0.12621803
O        3.13934000       3.36856000      -1.99698000       0.11409804      -0.36597361       0.12742133
O        0.00000000       3.36856000      -7.23136000       0.07542992      -0.40815685      -0.09213011
O        3.13934000       3.36856000      -7.23154000       0.00748690      -0.36723054      -0.08874003
O        1.56967000       4.36645000      -4.61417000      -0.04494557       0.08227988      -0.00537077
O        4.70900000       4.36645000      -4.61435000      -0.04675909       0.12431940       0.03949805
O        1.56967000       4.36645000      -9.84873000      -0.29068859       0.42627763       0.04991199
O        4.70900000       4.36645000      -9.84891000      -0.19360651       0.44019918      -0.21063181
O        1.54911000       6.21982000      -2.02775000       1.44590967       0.18427395       0.70828744
O        4.79619000       6.37943000      -2.24378000      -0.91232782      -0.95876508       1.26664108
O        1.66862000       6.34471000      -7.10261000      -1.19559779      -0.45737298      -1.58022330
O        4.84655000       6.22364000      -7.06099000      -0.39237320      -0.01966960      -1.71295088
O        3.11158000       7.36640000      -4.43480000      -0.27388345      -0.10566579      -0.61611585
O        6.17972000       7.29621000      -4.59882000       2.13736812       1.25790270       0.87279823
O        2.89095000       7.19561000      -9.87377000       0.40207061      -1.08854935       0.70238008
O        5.97006000       7.31420000     -10.00968000      -0.72572837       0.59591469       1.40480919
O        0.12925000       9.21185000      -1.79247000      -1.03796704      -0.02295687       0.06431513
O        3.05683000       9.37010000      -1.66844000      -0.60220788      -0.21599223      -0.83974197
O        5.83409000       9.07060000      -6.93205000       0.65941226       0.66699385      -1.15188301
O        2.93535000       9.11438000      -7.01366000      -1.43119157      -0.15217665      -0.93519971
O        1.86995000      10.28988000      -4.56177000      -1.71967884       0.46039613      -0.29088031
O        4.90893000      10.05503000      -4.27400000      -2.77692494       1.56783335       1.42876077
O        1.43885000      10.07193000      -9.57384000       0.01436880       0.93273638       0.02006525
O        4.39696000      10.32115000      -9.95588000       1.04690957      -0.38775337       1.72887945
Zn       1.56967000       0.37493000      -0.00603000      -0.00337538       1.00432029      -1.39505845
Zn       4.70901000       0.37493000      -0.00622000       0.00484753       0.99812516      -1.40068311
Zn       1.56967000       0.37493000      -5.24059000      -0.00196945       1.01255508      -1.38477610
Zn       4.70901000       0.37493000      -5.24077000       0.00184046       1.01924158      -1.38221218
Zn       3.13933000       1.37281000      -2.62340000       0.01299545      -0.20984635       0.64073262
Zn       6.27867000       1.37281000      -2.62359000      -0.01139409      -0.18473831       0.64754002
Zn       3.13933000       1.37281000      -7.85796000      -0.00447761      -0.19132687       0.69100950
Zn       6.27867000       1.37281000      -7.85814000       0.00879941      -0.18305813       0.69095142
Zn       0.00000000       3.36856000      -0.00594000       0.10094995      -0.56166243      -0.24755282
Zn       3.13934000       3.36856000      -0.00613000      -0.17958812      -0.57976203      -0.21028576
Zn       0.00000000       3.36856000      -5.24050000      -0.10501404      -0.29822410      -0.15053670
Zn       3.13934000       3.36856000      -5.24068000       0.09494402      -0.24941040      -0.14022065
Zn       1.56967000       4.36645000      -2.62331000       0.07646323      -0.07430506      -0.18700267
Zn       4.70900000       4.36645000      -2.62350000       0.01660980       0.08750827      -0.43695105
Zn       1.56967000       4.36645000      -7.85787000       0.03374181       0.39441389       0.14546058
Zn       4.70900000       4.36645000      -7.85805000       0.03421128       0.10897278       0.20448305
Zn       1.15503000       6.30461000      -0.08121000       1.56191772      -0.82249712       0.05704777
Zn       4.35261000       6.15040000      -0.31477000       0.47348805       0.42720431       1.04007862
Zn       1.47781000       6.29605000      -5.22559000       0.54404247       0.25897418       1.28288095
Zn       4.70778000       6.38435000      -5.17932000      -1.59943166      -0.99477871       0.91659615
Zn       3.30940000       7.59608000      -2.48015000      -1.15785821      -0.72598328      -0.70594033
Zn       0.15258000       7.29978000      -2.59634000      -0.37868581       0.88045141      -0.84264235
Zn       3.25890000       7.21027000      -7.68435000      -0.10902737      -0.23140664      -0.79409029
Zn       6.25245000       7.32154000      -7.94563000       0.18758429      -0.78921172       0.05274322
Zn       6.12969000       9.42785000     -10.31733000      -0.99612177      -0.42412271      -0.37595849
Zn       2.92402000       9.05373000     -10.15911000       0.29207787       0.54134868      -1.03136027
Zn       0.05309000       9.36167000      -4.99640000       2.75801996      -1.35618974      -1.29857545
Zn       3.32680000       9.29033000      -5.18399000       0.76330801      -0.49994855       1.32655789
Zn       1.41194000      10.01515000      -2.82827000       1.30589743       0.05821690       0.48418860
Zn       4.66727000      10.03567000      -2.38217000       0.28632518      -0.13139926      -0.46458032
Zn       1.10276000       9.85746000      -7.81615000       0.35952984      -0.46798594       1.38593532
Zn       4.27139000       9.81807000      -8.03506000       1.49902153       1.01778632      -1.44489052
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.57077391 magmom=0.00014 free_energy=-277.57093916 stress="-0.008551998295392927 -0.0006561172572067031 0.0014748836547247165 -0.0006561172572067031 0.020132300322728565 0.0024253544019758053 0.0014748836547247165 0.0024253544019758053 -0.0019410233239124295" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00543715       0.07773738       0.70697977
O        4.70901000       0.37493000      -1.99708000       0.00557706       0.07651684       0.70582372
O        1.56967000       0.37493000      -7.23145000      -0.00370794       0.00496025       0.73534744
O        4.70901000       0.37493000      -7.23163000       0.00453192      -0.01633190       0.73634435
O        3.13933000       1.37281000      -4.61426000       0.00458204      -0.12706630       0.15682041
O        6.27867000       1.37281000      -4.61445000      -0.00623498      -0.14023079       0.15744596
O        3.13933000       1.37281000      -9.84882000      -0.00511146      -0.14768909       0.05588484
O        6.27867000       1.37281000      -9.84900000      -0.01493881      -0.15837809       0.05698429
O        0.00000000       3.36856000      -1.99680000       0.00786313      -0.02946513       0.00682376
O        3.13934000       3.36856000      -1.99698000       0.00152324      -0.16481834       0.02566777
O        0.00000000       3.36856000      -7.23136000      -0.07087265      -0.53089021       0.01641935
O        3.13934000       3.36856000      -7.23154000       0.15165988      -0.64322803       0.03487115
O        1.56967000       4.36645000      -4.61417000      -0.10089433       0.25330586       0.40840276
O        4.70900000       4.36645000      -4.61435000       0.07964547       0.00058168       0.28567845
O        1.56967000       4.36645000      -9.84873000      -0.31645038       0.16083431      -0.29012010
O        4.70900000       4.36645000      -9.84891000      -0.15448101       0.05229595      -0.22270507
O        1.69546000       6.45560000      -1.87268000      -0.49958007      -1.27370427      -1.14399895
O        4.66901000       6.40017000      -2.14665000       0.66950508      -0.45201054      -0.33196754
O        1.71942000       6.16903000      -7.18639000      -1.12740496       1.04867909       0.12257853
O        4.75916000       6.30189000      -7.10363000       0.94060774      -1.04874561       0.60944685
O        3.07286000       7.24782000      -4.47280000       0.68991713       0.75293502       0.38212069
O        0.05882000       7.29698000      -4.50996000      -0.60264929       0.86235107      -0.11782819
O        2.99143000       7.15810000      -9.75032000      -0.55537394       0.32687883      -0.29301855
O        5.88983000       7.25156000      -9.70449000       0.75324166      -0.02109581      -2.55634266
O        6.21009000       9.16393000      -1.71648000       1.52072351      -0.04290990      -1.20392134
O        3.04738000       9.48404000      -1.68922000      -1.19422333      -0.59455632      -0.86893975
O        5.92400000       9.25715000      -6.99865000      -1.32340123      -0.75107848       0.72505778
O        2.77215000       9.06058000      -7.02191000       0.87813904       0.56857366      -0.01823251
O        1.80106000      10.46208000      -4.53435000      -0.82198746      -0.86240022      -0.45825251
O        4.83939000      10.23634000      -4.21072000       0.05574188      -0.60378964      -2.06757752
O        1.51046000      10.32673000      -9.55786000      -0.48902228       0.09999669      -0.72994295
O        4.41317000      10.13805000      -9.80896000       1.38600370       0.91035345      -0.99737061
Zn       1.56967000       0.37493000      -0.00603000       0.00053100       1.00619360      -1.35121784
Zn       4.70901000       0.37493000      -0.00622000      -0.00107464       1.00202976      -1.34896960
Zn       1.56967000       0.37493000      -5.24059000      -0.00060897       0.99038819      -1.43192552
Zn       4.70901000       0.37493000      -5.24077000      -0.00185490       0.98567878      -1.43545751
Zn       3.13933000       1.37281000      -2.62340000      -0.00173518      -0.29600717       0.62334811
Zn       6.27867000       1.37281000      -2.62359000       0.00159929      -0.32917803       0.60968268
Zn       3.13933000       1.37281000      -7.85796000       0.00550765      -0.10974356       0.72200399
Zn       6.27867000       1.37281000      -7.85814000      -0.00346196      -0.13794621       0.71128391
Zn       0.00000000       3.36856000      -0.00594000       0.08186139      -0.49835018      -0.00226784
Zn       3.13934000       3.36856000      -0.00613000      -0.16818823      -0.53179273      -0.02224951
Zn       0.00000000       3.36856000      -5.24050000       0.04625457      -0.40966627      -0.33493814
Zn       3.13934000       3.36856000      -5.24068000      -0.05361214      -0.33681947      -0.36664104
Zn       1.56967000       4.36645000      -2.62331000       0.18750105       0.34007872      -0.09783734
Zn       4.70900000       4.36645000      -2.62350000      -0.08671806       0.18818339      -0.23484494
Zn       1.56967000       4.36645000      -7.85787000       0.04468159      -0.08347817      -0.07497837
Zn       4.70900000       4.36645000      -7.85805000      -0.03812387       0.49391590       0.23858628
Zn       1.19078000       6.29016000      -0.09796000       0.13712455       0.26032032       2.48237692
Zn       4.35020000       6.12148000      -0.31315000       0.43420085       0.67366143       2.25900449
Zn       1.51361000       6.34288000      -5.22433000       0.94597945      -0.97538085      -0.63693565
Zn       4.74305000       6.30160000      -5.08549000      -0.62137254       0.01935876      -0.28233282
Zn       3.12940000       7.60603000      -2.40202000       0.31162494      -0.01710685      -1.01793554
Zn       0.13796000       7.33079000      -2.60028000      -0.81175388      -0.03588435       0.54142059
Zn       3.30748000       7.28431000      -7.70165000      -1.41345185      -0.33644960      -1.00256592
Zn       0.02475000       7.22098000      -7.94737000       0.62936890      -0.49763247       1.98684655
Zn       6.18484000       9.59250000     -10.36814000      -0.22810344      -0.25983997       1.27340116
Zn       2.86012000       9.12456000     -10.24318000      -0.24372814      -0.70295770      -0.17694447
Zn       0.13286000       9.27914000      -5.01478000      -0.46555233       0.88370903      -0.48049567
Zn       3.25297000       9.19043000      -5.04684000       0.27464937       0.68101349       0.07828581
Zn       1.39255000      10.02504000      -2.81541000       0.38096844      -0.13977922       1.24264768
Zn       4.68845000      10.00776000      -2.44377000      -0.75140365       0.35684985       0.41333375
Zn       1.11732000       9.79380000      -7.86349000       1.30115621       0.49211047       0.13084388
Zn       4.26770000       9.82027000      -8.07687000       0.25024336      -0.26309027       2.35699228
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.93132706 magmom=-0.0003877 free_energy=-276.9323476 stress="-0.011402480121622306 -0.00032875771195375067 -0.00017932418078634842 -0.00032875771195375067 0.01542320304715309 0.0012581090460510608 -0.00017932418078634842 0.0012581090460510608 0.008123663746573128" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00690906       0.04620676       0.70315028
O        4.70901000       0.37493000      -1.99708000       0.00935102       0.04765519       0.70508915
O        1.56967000       0.37493000      -7.23145000       0.00427599       0.01143429       0.74503323
O        4.70901000       0.37493000      -7.23163000      -0.00237247       0.01555882       0.74372554
O        3.13933000       1.37281000      -4.61426000       0.01576420      -0.06679064       0.11899962
O        6.27867000       1.37281000      -4.61445000      -0.00987979      -0.06679640       0.13183215
O        3.13933000       1.37281000      -9.84882000      -0.00274271      -0.13990544       0.08853450
O        6.27867000       1.37281000      -9.84900000      -0.01284022      -0.13382830       0.07813107
O        0.00000000       3.36856000      -1.99680000       0.01595168      -0.20169787      -0.03544270
O        3.13934000       3.36856000      -1.99698000       0.01629992      -0.39861330      -0.01277280
O        0.00000000       3.36856000      -7.23136000       0.00088760      -0.62196726       0.07429557
O        3.13934000       3.36856000      -7.23154000       0.00716597      -0.50445047       0.08113808
O        1.56967000       4.36645000      -4.61417000      -0.03493212       0.50880971       0.11743697
O        4.70900000       4.36645000      -4.61435000       0.13880485      -0.72333979       0.40367155
O        1.56967000       4.36645000      -9.84873000      -0.14785372      -0.01014270      -0.07122300
O        4.70900000       4.36645000      -9.84891000      -0.16780647      -0.27049081       0.04236913
O        1.71631000       6.33719000      -1.88261000      -1.44852743      -0.97306413      -0.26585515
O        4.65241000       6.31194000      -2.09054000       0.21859529       0.50383527      -0.28066991
O        1.54371000       6.20936000      -7.26509000       2.08163943      -0.04007604       1.52794337
O        4.80658000       6.19487000      -7.08317000      -0.81136567       0.48724738       0.46550799
O        3.16172000       7.27032000      -4.44582000       0.06605863      -0.25137367       0.12190643
O        0.21619000       7.48205000      -4.44146000      -0.89234998      -1.90073776      -0.91663560
O        2.97836000       7.17548000      -9.69017000      -0.40016813       0.89132562      -0.93601914
O        5.97178000       7.20521000      -9.81659000       0.32226451       0.29427241       0.22558208
O        0.00245000       9.14825000      -1.85997000      -0.85283399       0.65985433       1.23780149
O        2.85123000       9.45833000      -1.87317000       2.50279383      -0.54265384       1.58470980
O        5.82808000       9.30596000      -6.98749000       1.10130653      -0.74407477      -0.38707814
O        2.77651000       9.11284000      -7.06092000       0.53156596      -0.20089292       0.49150778
O        1.52721000      10.46694000      -4.58581000       1.12047101      -0.46604649       0.54122444
O        4.67698000      10.31861000      -4.43124000       0.23945142      -1.01495176       0.96524108
O        1.49972000      10.59495000      -9.69141000       0.65027344      -1.42354524       0.71354810
O        4.65870000      10.16901000      -9.78325000      -3.56464152       0.33733913       0.18090192
Zn       1.56967000       0.37493000      -0.00603000       0.00376606       0.99263086      -1.37759395
Zn       4.70901000       0.37493000      -0.00622000      -0.00176782       0.99003010      -1.37656890
Zn       1.56967000       0.37493000      -5.24059000      -0.00233380       0.97258716      -1.43652123
Zn       4.70901000       0.37493000      -5.24077000       0.00216037       0.96569857      -1.43432129
Zn       3.13933000       1.37281000      -2.62340000      -0.00114912      -0.23629543       0.68971783
Zn       6.27867000       1.37281000      -2.62359000       0.00384439      -0.28341840       0.66892230
Zn       3.13933000       1.37281000      -7.85796000      -0.00247897      -0.17445092       0.68750026
Zn       6.27867000       1.37281000      -7.85814000       0.00470549      -0.15082055       0.69835643
Zn       0.00000000       3.36856000      -0.00594000       0.06577821      -0.48093923      -0.11413949
Zn       3.13934000       3.36856000      -0.00613000      -0.14580457      -0.54825062      -0.15008881
Zn       0.00000000       3.36856000      -5.24050000       0.11536730      -0.53843270      -0.41081777
Zn       3.13934000       3.36856000      -5.24068000      -0.12005557      -0.53508694      -0.38045572
Zn       1.56967000       4.36645000      -2.62331000       0.18032322       0.42549329       0.13986705
Zn       4.70900000       4.36645000      -2.62350000      -0.10436155       0.10097682       0.18605442
Zn       1.56967000       4.36645000      -7.85787000       0.07785884      -0.43234392      -0.11998456
Zn       4.70900000       4.36645000      -7.85805000      -0.01323599       0.11725080       0.10402132
Zn       1.24599000       6.28532000     -10.46178000       0.39524561      -0.03655176       0.64056589
Zn       4.37637000       6.13337000      -0.18849000       0.71681255       0.86289717       0.97673328
Zn       1.59695000       6.34281000      -5.24234000       0.13923080      -0.55700320      -0.13474900
Zn       4.72690000       6.21099000      -5.00359000       0.35940786       1.35257373      -0.69130692
Zn       2.97318000       7.61500000      -2.38896000       1.41283676      -1.25707192      -1.00142552
Zn       0.07170000       7.36055000      -2.57667000      -0.51131871      -1.37615389       1.12578102
Zn       3.29145000       7.33206000      -7.76996000      -0.22457937      -1.18167280       0.32425215
Zn       0.09712000       7.09388000      -7.86689000      -2.18933602       1.29965808      -1.09150590
Zn       6.24041000       9.73556000     -10.36869000       1.64027214      -1.11632412      -0.88740420
Zn       2.78548000       9.16333000     -10.34051000       0.85232985       0.67817240       0.56314962
Zn       0.20364000       9.23970000      -5.07361000      -1.92384277       1.71044417      -0.94701527
Zn       3.19947000       9.12973000      -4.89879000      -0.14079415       1.97522487      -0.88828747
Zn       1.39015000      10.03626000      -2.75070000      -0.80849061       1.70093760      -2.06937778
Zn       4.67327000       9.99836000      -2.50801000      -0.47067561       0.28775270      -1.34317632
Zn       1.18541000       9.75272000      -7.89053000      -0.41522002       0.91767972      -0.46544209
Zn       4.28267000       9.81695000      -8.01204000       0.41780718       0.44670907       0.33167575
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.05811517 magmom=-4.12e-05 free_energy=-277.05865955 stress="-0.008199388275582557 -0.0025257104101166026 -0.0002871092512698835 -0.0025257104101166026 0.014140835377242823 -0.0012858347408485668 -0.0002871092512698835 -0.0012858347408485668 0.007891512687088638" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00259545      -0.00055554       0.74134579
O        4.70901000       0.37493000      -1.99708000      -0.00496193      -0.02510644       0.74738041
O        1.56967000       0.37493000      -7.23145000      -0.00580384       0.01936611       0.71310366
O        4.70901000       0.37493000      -7.23163000       0.00804559       0.04332494       0.71084708
O        3.13933000       1.37281000      -4.61426000       0.01944024      -0.13554842       0.08480600
O        6.27867000       1.37281000      -4.61445000      -0.01218137      -0.13223083       0.07347918
O        3.13933000       1.37281000      -9.84882000      -0.00273621      -0.08504127       0.11912368
O        6.27867000       1.37281000      -9.84900000      -0.00911037      -0.06480054       0.13156661
O        0.00000000       3.36856000      -1.99680000      -0.22542452      -0.77926579       0.12491697
O        3.13934000       3.36856000      -1.99698000       0.09353432      -0.62742035       0.11616049
O        0.00000000       3.36856000      -7.23136000       0.11860941      -0.36294895      -0.06678677
O        3.13934000       3.36856000      -7.23154000      -0.04971286      -0.47674348      -0.05521590
O        1.56967000       4.36645000      -4.61417000       0.11864132       0.07743755      -0.14027220
O        4.70900000       4.36645000      -4.61435000       0.06014651      -1.43311195       0.41951883
O        1.56967000       4.36645000      -9.84873000       0.03879326      -0.10358717       0.50469185
O        4.70900000       4.36645000      -9.84891000      -0.21747185      -0.05518023       0.29672872
O        1.38791000       6.04156000      -1.93011000       0.85973953       3.22567433       0.94918237
O        4.67246000       6.31083000      -2.08706000      -1.38240645       0.01025335       0.98589741
O        1.73229000       6.31063000      -7.07988000      -0.48811597      -0.60874954      -2.43035381
O        4.72594000       6.15811000      -6.96623000       0.01450603       0.74578280      -1.29923320
O        3.27520000       7.28049000      -4.37206000      -1.27661068       0.02840100      -0.07673863
O        0.15338000       7.33942000      -4.55872000      -0.32532368      -0.04116642       0.46802160
O        2.88525000       7.38584000      -9.81693000       0.76726252      -0.68534020       0.32426995
O        6.09536000       7.25311000      -9.97068000      -0.85736703       0.67566256       1.85877394
O        6.24084000       9.26330000      -1.79532000      -0.14298401       0.24558821      -0.16403953
O        3.02697000       9.34959000      -1.83162000      -0.84470970       0.41377615      -0.76500565
O        5.92340000       9.16399000      -7.04106000       1.01795098      -0.44223554      -1.24378884
O        2.87739000       9.13128000      -6.98217000      -0.93844925      -0.35703658       0.21584054
O        1.48612000      10.38511000      -4.53233000       1.22705241       0.34380500      -0.51106736
O        4.59684000      10.20932000      -4.53098000       1.80489782       0.51343241       0.76398187
O        1.59966000      10.60373000      -9.68326000      -0.51029076      -0.26740596       1.00905779
O        4.36881000      10.25901000      -9.84300000       1.69964538      -0.52133612       1.01784243
Zn       1.56967000       0.37493000      -0.00603000       0.00461311       0.97835429      -1.43390424
Zn       4.70901000       0.37493000      -0.00622000      -0.00296873       0.97576538      -1.44026289
Zn       1.56967000       0.37493000      -5.24059000       0.00131458       1.00069007      -1.38898192
Zn       4.70901000       0.37493000      -5.24077000      -0.00243713       0.99090240      -1.38096581
Zn       3.13933000       1.37281000      -2.62340000       0.00714778      -0.13987675       0.70675043
Zn       6.27867000       1.37281000      -2.62359000      -0.01024800      -0.10497576       0.72087854
Zn       3.13933000       1.37281000      -7.85796000      -0.00798456      -0.20125478       0.69304583
Zn       6.27867000       1.37281000      -7.85814000       0.01131129      -0.24277914       0.68183335
Zn       0.00000000       3.36856000      -0.00594000       0.05511717      -0.54825461      -0.49773194
Zn       3.13934000       3.36856000      -0.00613000      -0.09832364      -0.64275078      -0.42712560
Zn       0.00000000       3.36856000      -5.24050000       0.14582040      -0.42457926      -0.18840206
Zn       3.13934000       3.36856000      -5.24068000      -0.14382546      -0.47681703      -0.22686292
Zn       1.56967000       4.36645000      -2.62331000       0.19618298      -1.21013892      -0.56425080
Zn       4.70900000       4.36645000      -2.62350000       0.00035959       0.26129008       0.39216130
Zn       1.56967000       4.36645000      -7.85787000       0.17760821      -0.05337918       0.28965623
Zn       4.70900000       4.36645000      -7.85805000      -0.09787487       0.01005020       0.35108161
Zn       1.34280000       6.26932000     -10.29897000       0.53687671      -0.67535702      -1.21159953
Zn       4.44912000       6.20198000     -10.44756000       0.52450989       1.01727038      -0.84385449
Zn       1.70765000       6.30355000      -5.26416000      -0.21391250       0.02522082       2.50365571
Zn       4.73160000       6.18615000      -4.94879000       0.99913933       1.64428667      -0.47607512
Zn       2.87812000       7.54619000      -2.43947000       0.44805479      -2.69871125      -0.05861306
Zn       6.24538000       7.32277000      -2.48660000       0.22590759      -0.25884047      -0.40238378
Zn       3.24956000       7.32177000      -7.83793000       0.30752102      -0.36113420       0.43387647
Zn       0.07088000       7.00800000      -7.80721000      -1.11311514       0.77870382      -0.38399281
Zn       0.06784000       9.84573000     -10.39615000      -2.79668064      -0.29516262       0.28206093
Zn       2.75393000       9.24425000     -10.41805000       1.37338494       0.55956035       0.84535399
Zn       0.16355000       9.27481000      -5.19612000      -1.89616183      -0.37635522       0.25756230
Zn       3.12143000       9.16387000      -4.78335000      -1.06903984       0.18036082      -1.78738045
Zn       1.36558000      10.12775000      -2.76119000       0.29694008      -0.20150960       0.83980157
Zn       4.62704000      10.00473000      -2.65194000       0.53710436       0.09876126      -0.44792503
Zn       1.26026000       9.75910000      -7.95033000       0.16188303       0.37372248       0.19359519
Zn       4.32706000       9.83842000      -7.89822000       0.88457518       0.87924449      -1.65503626
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.14199321 magmom=0.0003712 free_energy=-277.14210744 stress="-0.009911910655686931 -0.0016261766625324109 0.0008745278091128167 -0.0016261766625324109 0.01657367436602655 0.0017464212519858536 0.0008745278091128167 0.0017464212519858536 0.005129168022622041" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00223432       0.01584385       0.73252403
O        4.70901000       0.37493000      -1.99708000      -0.00153624       0.01088597       0.73373176
O        1.56967000       0.37493000      -7.23145000      -0.01450387       0.00998793       0.72210416
O        4.70901000       0.37493000      -7.23163000       0.01982641       0.00459802       0.72063114
O        3.13933000       1.37281000      -4.61426000       0.01229732      -0.14370635       0.11746133
O        6.27867000       1.37281000      -4.61445000      -0.00353252      -0.08717181       0.10166982
O        3.13933000       1.37281000      -9.84882000      -0.01238230      -0.09030375       0.08443091
O        6.27867000       1.37281000      -9.84900000       0.00355135      -0.07129720       0.10271823
O        0.00000000       3.36856000      -1.99680000      -0.13343773      -0.49836458       0.05302851
O        3.13934000       3.36856000      -1.99698000      -0.11901688      -0.44459582       0.06179853
O        0.00000000       3.36856000      -7.23136000       0.05714468      -0.40460204      -0.00074641
O        3.13934000       3.36856000      -7.23154000       0.06723229      -0.73410923       0.02118308
O        1.56967000       4.36645000      -4.61417000       0.13893645      -0.10889545       0.22642260
O        4.70900000       4.36645000      -4.61435000      -0.10418874      -0.75166749       0.37421363
O        1.56967000       4.36645000      -9.84873000       0.00114311      -0.61477248       0.30257685
O        4.70900000       4.36645000      -9.84891000      -0.16095498       0.22417022       0.22370233
O        1.26168000       6.24599000      -1.82835000       1.78026410      -0.66447565       0.39575412
O        4.44784000       6.32747000      -1.90138000       0.40547957      -0.32732789       0.10451534
O        1.87310000       6.21697000      -7.19314000      -2.48531949      -0.68757342       0.26452334
O        4.63578000       6.25744000      -7.06558000       0.36592609      -0.85041023       0.17852294
O        3.16311000       7.28471000      -4.34003000       0.44803063       0.33263479      -0.80620935
O        0.05134000       7.16029000      -4.59247000       1.47679247       1.59668898       0.90149474
O        2.92781000       7.47372000      -9.89757000       0.39238029      -0.67497137       0.76780564
O        6.09296000       7.41602000      -9.74930000       0.77838874      -0.79890646       0.19053789
O        6.14934000       9.44393000      -1.75114000       0.66362678      -0.13034476      -0.98528888
O        3.09989000       9.30132000      -1.89352000      -1.37588612       0.19554041      -0.62697600
O        6.19910000       8.91872000      -7.28217000      -1.71184112       0.51140089       1.45838389
O        2.85390000       9.09004000      -6.86644000       1.01102077       0.24914315      -0.83703861
O        1.67305000      10.40454000      -4.54895000      -2.05394935       0.80552967       0.09332970
O        4.82970000      10.15418000      -4.55733000      -0.75097455       0.38065238      -1.26857715
O        1.61123000      10.56312000      -9.53067000      -0.42828890       1.24686570      -2.29102991
O        4.35812000      10.26956000      -9.69193000       1.86780644       0.12813074       0.05551827
Zn       1.56967000       0.37493000      -0.00603000       0.00742592       0.98324052      -1.40933170
Zn       4.70901000       0.37493000      -0.00622000      -0.00556726       0.98775547      -1.41020283
Zn       1.56967000       0.37493000      -5.24059000       0.01030325       0.99560645      -1.41014699
Zn       4.70901000       0.37493000      -5.24077000      -0.01087205       0.99023614      -1.40962074
Zn       3.13933000       1.37281000      -2.62340000      -0.00404804      -0.19002119       0.67360044
Zn       6.27867000       1.37281000      -2.62359000      -0.00345853      -0.17617839       0.68702621
Zn       3.13933000       1.37281000      -7.85796000       0.00475816      -0.11462476       0.73053344
Zn       6.27867000       1.37281000      -7.85814000       0.00023633      -0.21560271       0.69857421
Zn       0.00000000       3.36856000      -0.00594000      -0.07962007      -0.45978229      -0.37363382
Zn       3.13934000       3.36856000      -0.00613000       0.08159739      -0.50895414      -0.33334314
Zn       0.00000000       3.36856000      -5.24050000       0.07033825      -0.40536662      -0.26741332
Zn       3.13934000       3.36856000      -5.24068000      -0.04110600      -0.50353889      -0.36087319
Zn       1.56967000       4.36645000      -2.62331000      -0.11970171       0.39602495       0.23797705
Zn       4.70900000       4.36645000      -2.62350000      -0.10637003       0.55971076       0.53372155
Zn       1.56967000       4.36645000      -7.85787000       0.17218880      -0.08743826       0.41506727
Zn       4.70900000       4.36645000      -7.85805000      -0.19839533       0.23640865       0.43749374
Zn       1.46541000       6.23087000     -10.18797000      -1.02016701       1.23637740      -0.97005982
Zn       4.55394000       6.32818000     -10.27091000       0.26715299       0.42985088      -1.05749456
Zn       1.80584000       6.26202000      -5.18823000      -1.28547121      -0.02259550      -0.50408065
Zn       4.77699000       6.24524000      -4.92542000      -0.89780756       0.32324745      -1.09605574
Zn       2.80686000       7.33461000      -2.48736000       0.31598596      -0.41469256       1.44618356
Zn       6.13134000       7.26694000      -2.41044000      -1.32995920       0.67520969      -0.72248320
Zn       3.22631000       7.29827000      -7.89090000       0.25196917       1.17125356      -0.06992569
Zn       6.24558000       6.97524000      -7.78205000       0.89300221       0.54234194      -0.22315377
Zn       0.04838000       9.93872000     -10.40717000      -2.15511209      -0.23049678       1.06984583
Zn       2.79358000       9.35795000     -10.45940000       1.28788106       0.23326664       0.24228121
Zn       0.01919000       9.29861000      -5.32076000       0.84917975      -0.72224103      -0.05710632
Zn       3.00854000       9.21876000      -4.76184000       1.76256238      -0.95062549      -1.96253350
Zn       1.34626000      10.22365000      -2.74759000       0.08546047      -0.76114659       0.44229663
Zn       4.60149000      10.01444000      -2.80878000       0.09910723      -0.20789718       1.71165694
Zn       1.34939000       9.78489000      -7.99384000       1.03923705      -0.60535189       2.10981930
Zn       4.41361000       9.89782000      -7.85839000      -0.07253069      -0.81255297       0.02866513
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.37209291 magmom=0.0001343 free_energy=-277.37238124 stress="-0.011515841955543784 -0.00012910627162735343 0.0020559435940060372 -0.00012910627162735343 0.01858439375749503 0.0003001289768913847 0.0020559435940060372 0.0003001289768913847 0.00796998294958518" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00826878       0.04545677       0.70207689
O        4.70901000       0.37493000      -1.99708000       0.00302990       0.04964363       0.70178532
O        1.56967000       0.37493000      -7.23145000      -0.00858712       0.00054293       0.74911276
O        4.70901000       0.37493000      -7.23163000       0.00722418      -0.01219595       0.75123799
O        3.13933000       1.37281000      -4.61426000       0.00466720      -0.07890482       0.13291283
O        6.27867000       1.37281000      -4.61445000       0.00516894      -0.04465062       0.13250272
O        3.13933000       1.37281000      -9.84882000      -0.01187056      -0.13927388       0.06621505
O        6.27867000       1.37281000      -9.84900000       0.01028542      -0.12603998       0.06874593
O        0.00000000       3.36856000      -1.99680000      -0.04299546      -0.24282876      -0.09958215
O        3.13934000       3.36856000      -1.99698000      -0.15945932      -0.37840398      -0.09285827
O        0.00000000       3.36856000      -7.23136000      -0.07947878      -0.66781310       0.15910415
O        3.13934000       3.36856000      -7.23154000       0.01935577      -0.79302603       0.16254374
O        1.56967000       4.36645000      -4.61417000       0.11572200      -0.09511947       0.47752912
O        4.70900000       4.36645000      -4.61435000      -0.00563093       0.22250952       0.43837149
O        1.56967000       4.36645000      -9.84873000       0.03969897      -0.69618962       0.13352467
O        4.70900000       4.36645000      -9.84891000      -0.04174591       0.42460214       0.20946549
O        1.37687000       6.35696000      -1.65751000      -1.98128131      -1.26274921      -0.38261256
O        4.34757000       6.27591000      -1.72100000       1.57354650      -0.14229630      -0.78550726
O        1.57354000       6.10987000      -7.27949000       0.89975813       1.85935734       1.41375207
O        4.59582000       6.19787000      -7.12276000      -0.50843708      -0.18699476       0.97064605
O        3.14851000       7.35250000      -4.42554000       0.83593743      -0.36140047       0.38564240
O        0.17094000       7.28024000      -4.44514000      -0.59047235       0.04628946       0.34769066
O        3.04135000       7.44237000      -9.82044000      -0.28612882       0.90528575      -0.10848342
O        6.22276000       7.41414000      -9.57244000       0.38808831      -0.35255643      -1.92239982
O        6.15929000       9.55814000      -1.85668000      -0.95634340      -0.77661737       0.93324102
O        2.91435000       9.30434000      -2.06200000       0.72224617       0.03625573       0.83915254
O        6.17223000       8.86780000      -7.25951000       0.02954229       1.39573575      -0.03742591
O        2.99713000       9.10092000      -6.93131000      -0.16707404       0.00494746      -0.48680669
O        1.52297000      10.51670000      -4.59205000      -0.14553014      -0.94445247      -0.03258243
O        4.81903000      10.23334000      -4.71580000      -1.71048783       0.08737586       0.49809076
O        1.53957000      10.69672000      -9.69372000       0.78832713      -0.96823068       0.63052719
O        4.67513000      10.30900000      -9.57907000      -3.06606179       0.42534372      -0.08928316
Zn       1.56967000       0.37493000      -0.00603000       0.00476385       0.99471426      -1.37314645
Zn       4.70901000       0.37493000      -0.00622000      -0.00497910       1.00172838      -1.37139372
Zn       1.56967000       0.37493000      -5.24059000       0.00702497       0.97084098      -1.44955503
Zn       4.70901000       0.37493000      -5.24077000      -0.00877019       0.96975178      -1.45280271
Zn       3.13933000       1.37281000      -2.62340000      -0.00622624      -0.23544348       0.67920307
Zn       6.27867000       1.37281000      -2.62359000      -0.00195472      -0.26315477       0.67614642
Zn       3.13933000       1.37281000      -7.85796000       0.00631687      -0.09012367       0.71927476
Zn       6.27867000       1.37281000      -7.85814000      -0.00877891      -0.13091987       0.70714476
Zn       0.00000000       3.36856000      -0.00594000      -0.11816276      -0.31031843      -0.15817129
Zn       3.13934000       3.36856000      -0.00613000       0.12538280      -0.30744420      -0.18192740
Zn       0.00000000       3.36856000      -5.24050000      -0.02509151      -0.51504064      -0.48186316
Zn       3.13934000       3.36856000      -5.24068000       0.05911844      -0.64076587      -0.51548723
Zn       1.56967000       4.36645000      -2.62331000      -0.15317469       0.32433875       0.56808507
Zn       4.70900000       4.36645000      -2.62350000      -0.15140831       0.34742290       0.60762925
Zn       1.56967000       4.36645000      -7.85787000       0.13255571      -1.49912372      -0.09874272
Zn       4.70900000       4.36645000      -7.85805000      -0.13312610      -0.24777255       0.11919789
Zn       1.52047000       6.25312000     -10.14409000      -0.78864158       0.92431480      -0.44640192
Zn       4.66074000       6.45408000     -10.17775000       0.52120413      -0.65210424      -0.96448294
Zn       1.82058000       6.22312000      -5.13808000      -1.52168539       0.13536575      -1.19058721
Zn       4.79053000       6.32230000      -4.95941000       0.26454192       0.27615387      -0.89180493
Zn       2.77501000       7.13936000      -2.47503000       1.44826048       1.58007352      -0.53915148
Zn       5.99118000       7.24366000      -2.37871000       0.46307515       0.07983886      -0.19038243
Zn       3.21196000       7.32112000      -7.92665000      -0.74293878      -0.31172570       1.42263949
Zn       6.20043000       6.96981000      -7.76202000       0.50703646       0.23454779       0.72952346
Zn       6.20481000      10.00059000     -10.37609000       1.31600939      -0.79092110      -1.22805158
Zn       2.89240000       9.46511000      -0.01166000       0.87259316       0.24906829       0.03609406
Zn       6.22716000       9.27415000      -5.42722000       1.35169835      -0.04610006       1.47457241
Zn       2.97618000       9.23774000      -4.84139000       0.20801274       1.22218725      -1.05923199
Zn       1.34000000      10.26942000      -2.71684000       0.56704192       0.03373800      -1.40866155
Zn       4.58858000      10.01269000      -2.87389000      -0.19782718      -0.19407084       0.21404504
Zn       1.46963000       9.78691000      -7.95405000      -0.02861962       0.19592075      -0.39550910
Zn       4.48738000       9.91010000      -7.81892000       0.36400403      -0.53857895       0.57746998
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.46240177 magmom=0.0002278 free_energy=-277.46268784 stress="-0.0108071472927587 -0.00010428503813554088 -0.0014677950417387592 -0.00010428503813554088 0.02173254040032988 -0.00013915787255007735 -0.0014677950417387592 -0.00013915787255007735 0.009861943829957054" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00489563       0.01992300       0.71420473
O        4.70901000       0.37493000      -1.99708000      -0.01100070       0.02092613       0.71415021
O        1.56967000       0.37493000      -7.23145000      -0.00809883       0.01618220       0.73858992
O        4.70901000       0.37493000      -7.23163000       0.00530724       0.03578463       0.73850103
O        3.13933000       1.37281000      -4.61426000      -0.00624533      -0.08539399       0.09737925
O        6.27867000       1.37281000      -4.61445000       0.01916010      -0.07338379       0.08297336
O        3.13933000       1.37281000      -9.84882000      -0.00894589      -0.13335954       0.10419664
O        6.27867000       1.37281000      -9.84900000       0.01474855      -0.14537649       0.11878631
O        0.00000000       3.36856000      -1.99680000      -0.05394212      -0.59789437      -0.06542068
O        3.13934000       3.36856000      -1.99698000      -0.16208488      -0.44435508      -0.06016006
O        0.00000000       3.36856000      -7.23136000       0.05566320      -0.38404023       0.12155168
O        3.13934000       3.36856000      -7.23154000      -0.19583734      -0.54356203       0.11811473
O        1.56967000       4.36645000      -4.61417000       0.07161955      -0.26126783       0.45973424
O        4.70900000       4.36645000      -4.61435000       0.14389637       0.45953082       0.37428559
O        1.56967000       4.36645000      -9.84873000       0.18692570      -0.06677071       0.60399008
O        4.70900000       4.36645000      -9.84891000       0.00598676       0.61253830       0.47278471
O        1.20822000       6.21489000      -1.63668000       1.06321222      -0.03173068      -1.36890152
O        4.52996000       6.19248000      -1.70918000      -1.52943960      -0.20629630      -0.02587617
O        1.49543000       6.29998000      -7.06928000       1.13993811      -0.56338887      -0.41855263
O        4.48407000       6.11929000      -6.98899000       0.71051848       1.00634495      -0.60059736
O        3.27854000       7.35560000      -4.43412000      -1.23769742      -0.19537831       0.54553175
O        0.19858000       7.43268000      -4.24876000      -0.66941704      -0.47018876      -1.21538160
O        3.10837000       7.56565000      -9.77320000       0.09809710      -0.52325038      -0.38230998
O        0.11362000       7.35442000      -9.71288000      -1.38874500       1.29183486       1.52167657
O        6.03100000       9.51951000      -1.80871000       0.33279724      -0.12027054      -0.19299094
O        2.86857000       9.30959000      -2.05088000       0.56097014      -0.08759374       0.59093725
O        6.14496000       9.08415000      -7.27062000       1.40884668      -0.87481679      -0.43474896
O        3.07146000       9.10044000      -7.06162000      -0.89320292      -0.37226081       1.16788751
O        1.29662000      10.45138000      -4.63546000       0.46248643      -0.70730744      -0.14214504
O        4.45058000      10.35607000      -4.75749000       1.89987805       0.04024386       0.14771682
O        1.58790000      10.64972000      -9.76783000      -0.96344332      -0.92733191       1.11503033
O        4.45092000      10.42606000      -9.55215000       0.98384051       0.16735773      -0.26165876
Zn       1.56967000       0.37493000      -0.00603000       0.00119878       0.99015835      -1.40127670
Zn       4.70901000       0.37493000      -0.00622000      -0.00105507       0.99884507      -1.40265216
Zn       1.56967000       0.37493000      -5.24059000       0.00011708       0.97598576      -1.41213949
Zn       4.70901000       0.37493000      -5.24077000      -0.00070163       0.98472685      -1.40933595
Zn       3.13933000       1.37281000      -2.62340000      -0.00065802      -0.19980090       0.70599634
Zn       6.27867000       1.37281000      -2.62359000      -0.00735881      -0.14523313       0.72498952
Zn       3.13933000       1.37281000      -7.85796000      -0.00660382      -0.16775914       0.66904412
Zn       6.27867000       1.37281000      -7.85814000       0.00186614      -0.21833614       0.65245569
Zn       0.00000000       3.36856000      -0.00594000      -0.14429115      -0.23657241      -0.31642806
Zn       3.13934000       3.36856000      -0.00613000       0.14804464      -0.24820057      -0.23400263
Zn       0.00000000       3.36856000      -5.24050000      -0.17760420      -0.50511503      -0.29345148
Zn       3.13934000       3.36856000      -5.24068000       0.20228947      -0.56074136      -0.36479572
Zn       1.56967000       4.36645000      -2.62331000      -0.30889878       0.32980078       0.70322679
Zn       4.70900000       4.36645000      -2.62350000       0.04986043       0.08174227       0.41014885
Zn       1.56967000       4.36645000      -7.85787000       0.11126499      -0.02513876       0.24310187
Zn       4.70900000       4.36645000      -7.85805000      -0.10292000      -0.45523791      -0.10577079
Zn       1.53840000       6.31979000     -10.13566000       1.46725280      -0.71119968      -1.19793254
Zn       4.77796000       6.53651000     -10.14957000      -1.00457298      -0.99943647      -1.14157938
Zn       1.75116000       6.20125000      -5.15391000      -0.35690728       1.27931079       0.50695508
Zn       4.81335000       6.40315000      -5.04038000       0.88590657      -0.37818533       0.08026528
Zn       2.80836000       7.03248000      -2.47145000       0.08319095       0.74949921       0.27558105
Zn       5.88678000       7.23470000      -2.36563000       1.91365823       1.13046714      -0.51676682
Zn       3.16012000       7.32756000      -7.88468000      -0.41401937      -0.82238106       0.96290428
Zn       6.17445000       6.98942000      -7.72241000      -0.85841151       1.01386322      -0.50850930
Zn       6.13631000      10.01945000     -10.39323000       0.14464326       0.15337296       0.32740824
Zn       3.03475000       9.57645000      -0.03060000      -0.26125420      -0.32746931      -0.63420165
Zn       6.24288000       9.24428000      -5.43375000      -0.32789786       0.72008378       2.79467742
Zn       2.96231000       9.30192000      -4.97833000      -1.46016653      -0.24956011      -0.48637053
Zn       1.35347000      10.30132000      -2.75288000      -0.43224709      -1.01113485      -0.24434684
Zn       4.56727000       9.99986000      -2.91682000      -0.22900316      -0.09693056      -0.00803790
Zn       1.58055000       9.79728000      -7.92947000      -0.81274678       0.93477334      -1.68144870
Zn       4.57817000       9.89878000      -7.75879000      -0.14266278       1.16035532      -1.07698687
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.76983696 magmom=0.0003139 free_energy=-276.7709127 stress="-0.007553988301212891 -0.004169738600145226 -0.0026791577184896594 -0.004169738600145226 0.021567417718744434 -0.0003099999797475512 -0.0026791577184896594 -0.0003099999797475512 0.004629487513240838" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00309683      -0.01877021       0.73520190
O        4.70901000       0.37493000      -1.99708000      -0.01612974      -0.02335740       0.73763315
O        1.56967000       0.37493000      -7.23145000      -0.00894764       0.04692312       0.71800629
O        4.70901000       0.37493000      -7.23163000       0.00789457       0.04980545       0.71501569
O        3.13933000       1.37281000      -4.61426000      -0.01230482      -0.13303899       0.06648896
O        6.27867000       1.37281000      -4.61445000       0.01950995      -0.13900504       0.05001820
O        3.13933000       1.37281000      -9.84882000      -0.01479197      -0.11897328       0.13622901
O        6.27867000       1.37281000      -9.84900000       0.02214907      -0.12113368       0.15814426
O        0.00000000       3.36856000      -1.99680000      -0.15396507      -0.88925313       0.04383191
O        3.13934000       3.36856000      -1.99698000      -0.19298870      -0.66435626       0.00990910
O        0.00000000       3.36856000      -7.23136000       0.09213447      -0.13887386       0.03263552
O        3.13934000       3.36856000      -7.23154000      -0.13567147      -0.34745112       0.02438318
O        1.56967000       4.36645000      -4.61417000      -0.04569848      -0.12546936       0.14192844
O        4.70900000       4.36645000      -4.61435000       0.21676898       0.57431179       0.16231402
O        1.56967000       4.36645000      -9.84873000       0.11729823       0.65833803       0.57526760
O        4.70900000       4.36645000      -9.84891000       0.09189343       0.73358088       0.62339696
O        1.19321000       6.06829000      -1.89006000       0.41534466       1.97318191       0.96139408
O        4.47336000       6.09867000      -1.72863000       0.06996786       1.05310164       0.26658867
O        1.64237000       6.41762000      -6.98125000      -2.03404103      -1.40646405      -1.41366917
O        4.51982000       6.23873000      -6.97438000       0.74863558      -0.39223200      -1.01978474
O        3.18912000       7.29547000      -4.32961000      -0.18184771       0.27173946      -0.66040458
O        0.05265000       7.49299000      -4.29470000      -0.04417860      -0.54612757      -0.63098890
O        3.18743000       7.60389000      -9.79678000      -0.20896937      -0.84548069       0.44445125
O        0.08449000       7.51111000      -9.61236000       0.41822811      -0.55661497      -0.04557564
O        5.94022000       9.42799000      -1.78044000       0.79291601       0.11982763      -0.64379253
O        2.94556000       9.30594000      -1.91686000      -0.70465684       0.45836127      -1.21142974
O        0.06920000       9.15357000      -7.36429000      -1.60533810      -0.80537841       2.20634124
O        3.00579000       9.04654000      -6.97829000       1.15927082       0.63891621      -1.03602291
O        1.23798000      10.27899000      -4.65868000       1.88395626       1.73850857       1.00170375
O        4.41706000      10.47156000      -4.76635000       0.93335994      -0.77333864       0.19729636
O        1.46607000      10.38845000      -9.64405000       0.18052367       0.98248860      -2.47483909
O        4.30900000      10.65720000      -9.46157000       1.81599783      -0.03849099      -0.14402595
Zn       1.56967000       0.37493000      -0.00603000      -0.00177592       0.98700556      -1.43017377
Zn       4.70901000       0.37493000      -0.00622000       0.00004566       0.99846722      -1.43348446
Zn       1.56967000       0.37493000      -5.24059000      -0.00494672       0.99661218      -1.36773736
Zn       4.70901000       0.37493000      -5.24077000       0.00278832       1.00712678      -1.36589610
Zn       3.13933000       1.37281000      -2.62340000      -0.00041379      -0.11813850       0.72251844
Zn       6.27867000       1.37281000      -2.62359000      -0.01224738      -0.05083922       0.74271298
Zn       3.13933000       1.37281000      -7.85796000      -0.00237198      -0.22369623       0.64475861
Zn       6.27867000       1.37281000      -7.85814000      -0.00098889      -0.28730598       0.62306031
Zn       0.00000000       3.36856000      -0.00594000      -0.19501664      -0.27207595      -0.45380830
Zn       3.13934000       3.36856000      -0.00613000       0.20791596      -0.28116936      -0.36968387
Zn       0.00000000       3.36856000      -5.24050000      -0.18717496      -0.43315086      -0.08902216
Zn       3.13934000       3.36856000      -5.24068000       0.19801154      -0.36397996      -0.19180786
Zn       1.56967000       4.36645000      -2.62331000      -0.03749973      -0.89968237       0.05359151
Zn       4.70900000       4.36645000      -2.62350000       0.15500004      -0.34804589       0.05481232
Zn       1.56967000       4.36645000      -7.85787000       0.10814966       0.15703905       0.31221537
Zn       4.70900000       4.36645000      -7.85805000      -0.16314645      -0.10411240       0.01357307
Zn       1.62010000       6.37211000     -10.19383000      -0.11735989       0.19258434      -0.89378969
Zn       4.85471000       6.56532000     -10.19031000      -1.12476609      -1.03247594      -0.99705370
Zn       1.64527000       6.24608000      -5.13115000       0.16338939       0.69276570       1.42554932
Zn       4.88364000       6.47646000      -5.12400000      -0.87768065      -0.59650956       1.14771208
Zn       2.86026000       6.96369000      -2.45640000      -0.22907329       0.65197336       0.26729941
Zn       5.87324000       7.28099000      -2.37573000       0.99662785       0.16600876       0.06125810
Zn       3.07562000       7.28939000      -7.78171000       0.56031443       0.28014954      -1.13811177
Zn       6.10511000       7.07401000      -7.69860000       1.15019620       0.83837806      -0.23303722
Zn       6.09314000      10.03689000     -10.41110000      -0.81282613      -0.14462823       0.64036870
Zn       3.17438000       9.67855000      -0.09333000      -1.05602826      -0.40939641       0.65272779
Zn       6.22429000       9.23790000      -5.28748000      -2.44844546      -0.66929682      -0.97936271
Zn       2.87369000       9.37234000      -5.16080000       0.30487619      -0.29361442       1.39613080
Zn       1.35030000      10.27630000      -2.81355000       0.11341069      -1.58661499       1.02921357
Zn       4.52714000       9.97775000      -2.96452000      -0.34845500      -0.08537427      -0.05526309
Zn       1.66715000       9.86169000      -7.99496000       0.55130789       0.00310009       0.80176591
Zn       4.67402000       9.94055000      -7.74893000      -0.52123331       0.01362181      -0.31868256
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.57276176 magmom=-0.0001964 free_energy=-276.57494597 stress="-0.010654244762026676 -0.0012056994434455303 -0.0003000834076332566 -0.0012056994434455303 0.021988740487555617 0.0005467999648893641 -0.0003000834076332566 0.0005467999648893641 0.005888659082597943" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00365163       0.01646497       0.71318535
O        4.70901000       0.37493000      -1.99708000      -0.00995493       0.02381512       0.71358921
O        1.56967000       0.37493000      -7.23145000       0.00389219       0.00616887       0.73470828
O        4.70901000       0.37493000      -7.23163000      -0.00375127      -0.00461427       0.73538166
O        3.13933000       1.37281000      -4.61426000      -0.00949924      -0.11878317       0.11080068
O        6.27867000       1.37281000      -4.61445000       0.01279406      -0.14147673       0.10975388
O        3.13933000       1.37281000      -9.84882000      -0.00721019      -0.16148964       0.09724593
O        6.27867000       1.37281000      -9.84900000       0.01897154      -0.17869531       0.10068223
O        0.00000000       3.36856000      -1.99680000      -0.07109437      -0.44967255      -0.03397911
O        3.13934000       3.36856000      -1.99698000      -0.20155753      -0.39263928      -0.06074951
O        0.00000000       3.36856000      -7.23136000      -0.05056819      -0.48854353       0.09703669
O        3.13934000       3.36856000      -7.23154000      -0.03527961      -0.42232966       0.08547118
O        1.56967000       4.36645000      -4.61417000      -0.13119578       0.38158561       0.17473674
O        4.70900000       4.36645000      -4.61435000       0.17444221       0.87503232       0.22066531
O        1.56967000       4.36645000      -9.84873000       0.12140799       0.86004999      -0.05798864
O        4.70900000       4.36645000      -9.84891000       0.16348407       0.60176115       0.31324887
O        1.26404000       6.27184000      -2.01316000      -1.19957953      -0.33437988       1.30766505
O        4.41306000       6.17246000      -1.69078000       1.86313258       0.09493552      -0.57428710
O        1.41807000       6.24347000      -7.19914000       0.73961038      -0.14219127       1.14918772
O        4.65429000       6.28499000      -7.14626000      -1.83098651      -1.12060469       1.04210784
O        3.01560000       7.29611000      -4.34349000       1.21466041       0.71548580      -0.85290971
O        6.20400000       7.46507000      -4.45467000       1.74835068       0.10670767       1.82196815
O        3.24131000       7.46719000      -9.73869000      -0.18540980       0.46813158       0.23607944
O        0.07440000       7.61856000      -9.51691000       0.02960080      -0.86231763      -2.18527697
O        6.01086000       9.34870000      -1.89038000      -0.09302383       0.39917561       0.12108199
O        2.91209000       9.39999000      -1.98195000       0.69891038      -0.08553900       0.26629005
O        0.09122000       9.09290000      -7.03065000       0.13142119       1.19204466      -0.97060022
O        3.17900000       9.10733000      -7.09895000       0.00249470       0.28194365      -0.44205439
O        1.47367000      10.40698000      -4.56121000      -1.55779466       0.73063499      -0.93395640
O        4.66446000      10.46832000      -4.75007000      -0.76895132      -0.47338584      -0.60365609
O        1.41487000      10.24655000      -9.86258000       2.32784712       0.64929249       0.55219038
O        4.58942000      10.93720000      -9.39579000      -0.69226920      -1.09522992      -0.94616705
Zn       1.56967000       0.37493000      -0.00603000      -0.00381963       1.00974644      -1.37931752
Zn       4.70901000       0.37493000      -0.00622000       0.00348974       1.01787161      -1.37896424
Zn       1.56967000       0.37493000      -5.24059000      -0.00801959       0.99720466      -1.40315198
Zn       4.70901000       0.37493000      -5.24077000       0.00824424       1.00365141      -1.40603790
Zn       3.13933000       1.37281000      -2.62340000      -0.00506309      -0.20262600       0.67634121
Zn       6.27867000       1.37281000      -2.62359000      -0.00395498      -0.16903673       0.68070888
Zn       3.13933000       1.37281000      -7.85796000       0.00541161      -0.15583949       0.66711236
Zn       6.27867000       1.37281000      -7.85814000      -0.00805318      -0.14197304       0.67099031
Zn       0.00000000       3.36856000      -0.00594000      -0.13148246      -0.21583946      -0.17657595
Zn       3.13934000       3.36856000      -0.00613000       0.14931868      -0.22538142      -0.15085498
Zn       0.00000000       3.36856000      -5.24050000      -0.10920522      -0.42477197      -0.29112725
Zn       3.13934000       3.36856000      -5.24068000       0.11993405      -0.29936570      -0.30698315
Zn       1.56967000       4.36645000      -2.62331000      -0.23960401      -0.31607287       0.21755002
Zn       4.70900000       4.36645000      -2.62350000       0.07312658      -0.13890415       0.09974299
Zn       1.56967000       4.36645000      -7.85787000      -0.04567889       0.01292621       0.10394246
Zn       4.70900000       4.36645000      -7.85805000      -0.02307021      -0.01734792      -0.04582584
Zn       1.72347000       6.43530000     -10.32112000      -1.21542551      -0.09721487       0.08009713
Zn       4.88358000       6.53842000     -10.29521000       0.18842502      -0.43419701       0.67246504
Zn       1.52508000       6.34228000      -5.02591000      -0.02426343      -0.65890728      -0.93245812
Zn       4.90519000       6.51021000      -5.17904000      -3.44631345      -2.39037458      -0.79490987
Zn       2.91344000       6.93299000      -2.42909000       0.30225162       1.79048627      -0.96640109
Zn       5.92873000       7.35824000      -2.39066000       0.38657046      -0.03514787       0.08277795
Zn       3.00145000       7.24627000      -7.70988000       0.08529663      -0.63625584      -0.72110510
Zn       6.09314000       7.23382000      -7.68909000       1.62823247       0.96904059      -0.62270140
Zn       5.98063000      10.04668000     -10.40438000      -0.50150010      -0.87114221      -0.53518976
Zn       3.27671000       9.77287000      -0.14474000      -0.87737862       0.04104806       1.20426270
Zn       6.08577000       9.22250000      -5.14131000       0.50605523       1.79574478       0.00875255
Zn       2.77232000       9.43021000      -5.30534000       1.96399159      -0.57578183       0.91460749
Zn       1.34677000      10.14859000      -2.81280000      -0.50940827      -0.79726707       1.74590298
Zn       4.45695000       9.94416000      -3.02025000      -0.25714191      -0.08497971       0.68401713
Zn       1.77490000       9.94777000      -8.06387000      -1.41192618      -0.55571549      -0.43779826
Zn       4.76039000       9.99900000      -7.76093000       0.99441481      -0.12491513      -0.00132019
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-275.85979942 magmom=-0.0011017 free_energy=-275.8637372 stress="-0.010687479281435288 0.0034412352723303457 0.0026140612561858204 0.0034412352723303457 0.023587726970532016 -0.0017119117233345164 0.0026140612561858204 -0.0017119117233345164 0.011373546470114614" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.01031231       0.05499254       0.69102724
O        4.70901000       0.37493000      -1.99708000      -0.01478528       0.05564890       0.68654449
O        1.56967000       0.37493000      -7.23145000       0.00408962      -0.01839301       0.75112152
O        4.70901000       0.37493000      -7.23163000      -0.01233259      -0.02585614       0.75366810
O        3.13933000       1.37281000      -4.61426000      -0.00926815      -0.09245033       0.14413828
O        6.27867000       1.37281000      -4.61445000       0.01046006      -0.12747875       0.13785542
O        3.13933000       1.37281000      -9.84882000       0.00650212      -0.21628480       0.06893832
O        6.27867000       1.37281000      -9.84900000       0.00579870      -0.22679141       0.07307945
O        0.00000000       3.36856000      -1.99680000       0.02497989      -0.28328601      -0.11197412
O        3.13934000       3.36856000      -1.99698000      -0.14621967      -0.08915248      -0.11273797
O        0.00000000       3.36856000      -7.23136000      -0.18014791      -0.80457376       0.16032004
O        3.13934000       3.36856000      -7.23154000      -0.10328366      -0.61770980       0.13683892
O        1.56967000       4.36645000      -4.61417000      -0.04667140       0.79558884       0.49253531
O        4.70900000       4.36645000      -4.61435000       0.08895473       0.87549176       0.31323548
O        1.56967000       4.36645000      -9.84873000       0.16748892       0.63033469      -0.21863816
O        4.70900000       4.36645000      -9.84891000       0.15892739       0.54533278       0.02037521
O        1.22595000       6.43861000      -1.86262000       1.77171617      -1.29530488      -0.19605047
O        4.64983000       6.28078000      -1.79681000      -1.24780304      -0.64359432      -0.81478446
O        1.24364000       6.08390000      -7.16949000       0.86755084       2.36707360       1.15922519
O        4.52452000       6.17704000      -7.14512000       0.68317897       1.11693815       0.07646292
O        3.07906000       7.42437000      -4.53030000       0.29296584      -0.02412072       0.27250628
O        0.02482000       7.43152000      -4.33149000      -1.57396559       0.41442558      -0.55347863
O        3.25606000       7.39626000      -9.64157000       0.07882083       0.09607778      -0.44171261
O        0.08623000       7.54760000      -9.78512000       0.18535584       0.33321694       0.81276592
O        6.04400000       9.35940000      -1.95480000      -1.19973002       0.58102363       1.00005035
O        2.99479000       9.45704000      -2.00602000      -0.25681467      -0.92236809       1.22412198
O        0.11015000       9.22073000      -6.89957000       0.84622190       0.18607492      -1.74793329
O        3.31140000       9.19125000      -7.32973000      -1.24066937      -0.49184251       1.40353439
O        1.45886000      10.64030000      -4.59862000      -0.29834832      -1.54427417       0.74241916
O        4.65467000      10.43169000      -4.80866000      -2.26466657       0.71987711       0.13181172
O        1.68231000      10.27957000     -10.02465000      -2.76558086       0.66195588       1.53845104
O        4.72049000      11.00892000      -9.49094000      -1.18487837      -0.39517404       0.62953902
Zn       1.56967000       0.37493000      -0.00603000      -0.00738020       1.02020691      -1.34322143
Zn       4.70901000       0.37493000      -0.00622000       0.00620507       1.02055983      -1.33900090
Zn       1.56967000       0.37493000      -5.24059000      -0.00990395       0.98540128      -1.42455849
Zn       4.70901000       0.37493000      -5.24077000       0.01005130       0.99235937      -1.42850017
Zn       3.13933000       1.37281000      -2.62340000      -0.00625425      -0.30546231       0.64235453
Zn       6.27867000       1.37281000      -2.62359000       0.00164590      -0.22881288       0.66051696
Zn       3.13933000       1.37281000      -7.85796000       0.00004274      -0.08949228       0.67835363
Zn       6.27867000       1.37281000      -7.85814000      -0.00906297      -0.04725683       0.69041369
Zn       0.00000000       3.36856000      -0.00594000       0.00024290      -0.15349060      -0.01509809
Zn       3.13934000       3.36856000      -0.00613000       0.01184876      -0.16297382       0.06031739
Zn       0.00000000       3.36856000      -5.24050000      -0.08392439      -0.43505572      -0.45189840
Zn       3.13934000       3.36856000      -5.24068000       0.08536583      -0.33788842      -0.43247321
Zn       1.56967000       4.36645000      -2.62331000      -0.32768577      -0.04760232       0.26431734
Zn       4.70900000       4.36645000      -2.62350000       0.14935194      -0.02048619       0.08551199
Zn       1.56967000       4.36645000      -7.85787000       0.07797267      -0.82899707      -0.39581659
Zn       4.70900000       4.36645000      -7.85805000       0.11757604      -0.32705715      -0.20645593
Zn       1.76184000       6.49410000     -10.44128000      -0.86389678      -0.17286624       0.98147361
Zn       4.91021000       6.48504000     -10.36205000      -0.75235679      -0.73658537       1.11541987
Zn       1.42036000       6.40231000      -4.96831000       1.48004262      -1.47211137      -1.36350506
Zn       4.77371000       6.43957000      -5.25165000      -0.76621436      -0.63215180       0.72607436
Zn       2.97274000       6.98702000      -2.44458000       0.15453527       0.93603005      -0.93088154
Zn       5.99980000       7.43758000      -2.40302000       0.20812452       0.64005132       0.00915947
Zn       2.94335000       7.18364000      -7.68626000      -0.32604239      -0.39013612      -0.50381642
Zn       6.15834000       7.42616000      -7.71460000       0.04364052      -0.91032244      -1.01803935
Zn       5.87224000      10.00298000     -10.43297000       3.35659308      -1.57529148      -1.29682272
Zn       3.34020000       9.86299000      -0.13368000       0.60865644      -0.40830460       0.04936919
Zn       5.98962000       9.26798000      -5.00211000       2.53408823      -0.24387146      -0.24178208
Zn       2.76516000       9.46709000      -5.37986000       0.73590461       0.32380812       0.54577002
Zn       1.32472000       9.99007000      -2.74216000       0.55788644       0.85026110      -1.37443364
Zn       4.38252000       9.91244000      -3.05080000       0.87758359       0.69393042      -0.58863689
Zn       1.81868000      10.00167000      -8.13922000      -1.21970740      -0.30450981      -0.83091868
Zn       4.89799000      10.05665000      -7.77751000       0.69691213       0.75272000      -0.54644847
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.07586781 magmom=-0.0002959 free_energy=-277.0770088 stress="-0.004578909094514732 -0.0008041512547828085 -0.0009074623428683101 -0.0008041512547828085 0.026969247372006094 -0.0005769674254380433 -0.0009074623428683101 -0.0005769674254380433 0.006083072061764041" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00646454       0.02412530       0.70139522
O        4.70901000       0.37493000      -1.99708000      -0.00810182       0.03465216       0.69919712
O        1.56967000       0.37493000      -7.23145000       0.00386276       0.01610262       0.74273259
O        4.70901000       0.37493000      -7.23163000      -0.00802071       0.02114422       0.74164556
O        3.13933000       1.37281000      -4.61426000      -0.01231508      -0.07945482       0.10505980
O        6.27867000       1.37281000      -4.61445000       0.00711349      -0.10281667       0.10327704
O        3.13933000       1.37281000      -9.84882000       0.01597287      -0.19041789       0.10450657
O        6.27867000       1.37281000      -9.84900000      -0.00668669      -0.19686192       0.10490941
O        0.00000000       3.36856000      -1.99680000       0.02402025      -0.38688755      -0.06217255
O        3.13934000       3.36856000      -1.99698000      -0.08788086      -0.30931784      -0.05821352
O        0.00000000       3.36856000      -7.23136000      -0.01620273      -0.43990420       0.10418463
O        3.13934000       3.36856000      -7.23154000      -0.15259963      -0.34643568       0.12036214
O        1.56967000       4.36645000      -4.61417000      -0.04647648       0.72749062       0.40289120
O        4.70900000       4.36645000      -4.61435000      -0.02068215       0.53651305       0.02751399
O        1.56967000       4.36645000      -9.84873000       0.07944012       0.61712150       0.24628331
O        4.70900000       4.36645000      -9.84891000       0.19309770       0.55996535      -0.00707851
O        1.44520000       6.32990000      -1.83654000      -0.76254995      -0.22028214      -1.73272790
O        4.67205000       6.25304000      -2.03427000       0.04231345       0.08779337       1.04246886
O        1.28910000       6.34811000      -6.92722000      -0.01936415      -0.45783146      -0.97608814
O        4.53407000       6.25971000      -7.14757000       1.16609072       0.19772989      -0.98304346
O        3.19065000       7.54151000      -4.62632000      -1.20965635      -0.47531915       1.08263881
O        6.15521000       7.45220000      -4.32453000      -0.02124791      -0.07037539      -0.93267680
O        3.27918000       7.35709000      -9.64048000       0.00624717      -0.08846433      -0.31524873
O        0.11456000       7.53382000      -9.90028000      -0.36701273       0.24778168       0.88664230
O        5.87743000       9.47907000      -1.85866000       0.38481765      -0.31038968      -1.35931706
O        3.04290000       9.31671000      -1.82934000      -0.81984754      -0.43578153      -1.09978118
O        0.29335000       9.38401000      -7.12481000      -0.39502239      -0.38281875       1.01721333
O        3.21056000       9.18531000      -7.27088000       0.49701711       0.23025238      -0.37385931
O        1.33285000      10.54738000      -4.49136000      -0.39417557      -1.29812927       0.04402305
O        4.27922000      10.50691000      -4.83801000       2.24075375      -0.14364711       0.44295495
O        1.49098000      10.43257000      -9.94498000      -0.07315749       0.26346282      -1.41193708
O        4.61324000      10.94137000      -9.49560000       0.18650967      -0.66392015      -0.24981711
Zn       1.56967000       0.37493000      -0.00603000      -0.00764216       1.01469329      -1.37797348
Zn       4.70901000       0.37493000      -0.00622000       0.00481911       1.00914684      -1.37516237
Zn       1.56967000       0.37493000      -5.24059000      -0.00548400       0.98425863      -1.41157357
Zn       4.70901000       0.37493000      -5.24077000       0.00446593       0.99190508      -1.41056243
Zn       3.13933000       1.37281000      -2.62340000      -0.00433275      -0.22555028       0.68582430
Zn       6.27867000       1.37281000      -2.62359000       0.00054700      -0.18796115       0.69576744
Zn       3.13933000       1.37281000      -7.85796000      -0.01093644      -0.19791629       0.64180436
Zn       6.27867000       1.37281000      -7.85814000       0.00305520      -0.16640236       0.64730794
Zn       0.00000000       3.36856000      -0.00594000       0.09624021      -0.23050547      -0.13099729
Zn       3.13934000       3.36856000      -0.00613000      -0.08610406      -0.19469820      -0.09846490
Zn       0.00000000       3.36856000      -5.24050000      -0.09541227      -0.43278113      -0.32238432
Zn       3.13934000       3.36856000      -5.24068000       0.08222692      -0.41451946      -0.29526939
Zn       1.56967000       4.36645000      -2.62331000      -0.18291455       0.03272369       0.35101637
Zn       4.70900000       4.36645000      -2.62350000       0.14247875      -0.14371821       0.02792783
Zn       1.56967000       4.36645000      -7.85787000      -0.23475118       0.33268160       0.02786231
Zn       4.70900000       4.36645000      -7.85805000       0.07189730       0.28440586       0.00200166
Zn       1.75272000       6.53751000      -0.01332000      -0.06002000      -0.21299041       1.69015308
Zn       4.89780000       6.40136000     -10.36484000      -0.80258520      -0.42733000       0.12269943
Zn       1.39444000       6.38760000      -4.98574000       0.84126838       0.00782339       0.00617577
Zn       4.60804000       6.33747000      -5.27799000       0.14246461      -0.13713751       1.21973575
Zn       3.03609000       7.09258000      -2.51309000       0.32948683       1.11463065      -1.10852959
Zn       6.07895000       7.53115000      -2.40263000       0.46491165      -0.79606065       0.77282128
Zn       2.87856000       7.11260000      -7.69499000       0.63640605       0.89970791      -0.65660946
Zn       6.22134000       7.55313000      -7.78971000      -0.32760266      -1.16787006      -0.61226397
Zn       5.93855000       9.89420000      -0.03907000       1.64966180       0.06536861       1.34121712
Zn       3.39584000       9.92902000      -0.10248000      -1.66473620       0.07280530       1.05086023
Zn       6.02060000       9.31990000      -4.89553000       0.43561061       1.25447708      -1.57854907
Zn       2.79978000       9.50758000      -5.41950000      -1.03318057      -0.42889410       0.21804643
Zn       1.32630000       9.88811000      -2.73395000       0.74462524       0.40581497       0.42592157
Zn       4.34935000       9.91688000      -3.09562000      -0.26620239       0.38691994       0.55364015
Zn       1.79501000      10.02895000      -8.23824000       0.45969179      -0.49786131       0.86173082
Zn       5.04326000      10.14182000      -7.81984000      -1.76067398       0.03975431      -0.12211255
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.39130568 magmom=0.0006901 free_energy=-276.39194363 stress="-0.008079671268412508 -0.004432227912834116 -0.003146350723481984 -0.004432227912834116 0.025424449977094563 0.0002511694121457499 -0.003146350723481984 0.0002511694121457499 0.007684948226152522" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00389477      -0.00362780       0.71931177
O        4.70901000       0.37493000      -1.99708000      -0.00608608      -0.00647268       0.71872408
O        1.56967000       0.37493000      -7.23145000       0.01065199       0.04441169       0.73075931
O        4.70901000       0.37493000      -7.23163000      -0.01321728       0.05048625       0.72709699
O        3.13933000       1.37281000      -4.61426000      -0.00318606      -0.09811500       0.06424907
O        6.27867000       1.37281000      -4.61445000      -0.01026245      -0.10634044       0.07159135
O        3.13933000       1.37281000      -9.84882000       0.01435338      -0.15587073       0.14648548
O        6.27867000       1.37281000      -9.84900000      -0.00720588      -0.17180856       0.13733950
O        0.00000000       3.36856000      -1.99680000      -0.05336171      -0.60710510      -0.00801274
O        3.13934000       3.36856000      -1.99698000      -0.00638098      -0.54981922      -0.00611504
O        0.00000000       3.36856000      -7.23136000       0.06399884      -0.31874576       0.06625006
O        3.13934000       3.36856000      -7.23154000      -0.07921900      -0.12543630       0.07134552
O        1.56967000       4.36645000      -4.61417000      -0.03467232       0.38803239      -0.03936570
O        4.70900000       4.36645000      -4.61435000      -0.19853451       0.22985458      -0.15280028
O        1.56967000       4.36645000      -9.84873000       0.01842307       0.81590886       0.30718591
O        4.70900000       4.36645000      -9.84891000       0.18881100       0.12585347       0.08566540
O        1.52706000       6.21081000      -2.10665000      -0.71362412       1.69272919       1.16131220
O        4.66977000       6.23837000      -2.03983000       0.54429949       0.71705892       1.09731318
O        1.33769000       6.53789000      -6.89757000      -0.35701987      -1.37055574      -1.03369533
O        4.76168000       6.39424000      -7.30763000      -0.87721253      -0.57380007       0.63960297
O        3.05751000       7.54453000      -4.52167000      -0.40216859      -0.41834013      -0.94785258
O        5.98055000       7.46833000      -4.49235000       0.53502106      -0.32115474       0.47765025
O        3.29502000       7.30720000      -9.70460000      -0.23465298       0.30147989       0.21015687
O        0.07979000       7.57841000      -9.83726000      -0.08781648      -0.07895497      -0.89213922
O        5.77759000       9.53833000      -1.97446000       0.97346293      -0.61428003       0.41194477
O        2.91590000       9.11067000      -1.80998000       0.45713337       1.10891211       0.19941258
O        0.35845000       9.46697000      -7.14777000      -1.01640244      -0.17287577       0.64055097
O        3.20540000       9.22432000      -7.28039000       0.47034306       0.33757450      -0.66848032
O        1.22804000      10.24826000      -4.41534000       3.11830093       1.91421742      -0.56741338
O        4.32681000      10.54873000      -4.80388000       0.70848400      -0.14414956      -0.48545906
O        1.31426000      10.65513000     -10.03486000       2.45631584       0.19127918       0.55653489
O        4.56675000      10.78133000      -9.51381000       1.32682390       0.72404111      -0.34004367
Zn       1.56967000       0.37493000      -0.00603000      -0.01016975       1.00410141      -1.41454437
Zn       4.70901000       0.37493000      -0.00622000       0.00748618       0.99743733      -1.41510625
Zn       1.56967000       0.37493000      -5.24059000      -0.00257977       0.99415293      -1.38279749
Zn       4.70901000       0.37493000      -5.24077000       0.00201947       0.99400096      -1.37844141
Zn       3.13933000       1.37281000      -2.62340000      -0.00228044      -0.13560441       0.72862468
Zn       6.27867000       1.37281000      -2.62359000       0.00002837      -0.11883438       0.73609468
Zn       3.13933000       1.37281000      -7.85796000      -0.00893916      -0.28960603       0.61349963
Zn       6.27867000       1.37281000      -7.85814000       0.00690397      -0.21343477       0.63070868
Zn       0.00000000       3.36856000      -0.00594000       0.11553704      -0.31935188      -0.28990811
Zn       3.13934000       3.36856000      -0.00613000      -0.10570892      -0.25880373      -0.29346585
Zn       0.00000000       3.36856000      -5.24050000       0.05498295      -0.39684199      -0.25302304
Zn       3.13934000       3.36856000      -5.24068000      -0.08304582      -0.51831605      -0.15559124
Zn       1.56967000       4.36645000      -2.62331000      -0.10063051      -0.48536789       0.16290570
Zn       4.70900000       4.36645000      -2.62350000       0.12304821       0.03808753       0.20660440
Zn       1.56967000       4.36645000      -7.85787000      -0.27367249       0.30044211       0.01929937
Zn       4.70900000       4.36645000      -7.85805000       0.18515200       0.74365644       0.10993560
Zn       1.73342000       6.56279000     -10.44380000      -0.69717667      -0.69679654      -0.65144174
Zn       4.84226000       6.29776000     -10.35874000      -0.15146253       0.26474103      -0.31455356
Zn       1.41818000       6.36752000      -5.00196000      -0.39844134       0.55571460       0.71581515
Zn       4.45854000       6.23979000      -5.24641000       0.78846249       1.08301546      -0.19916446
Zn       3.11236000       7.24832000      -2.63380000       0.15742946      -0.33420159       0.49401011
Zn       6.17758000       7.57582000      -2.37343000      -0.31546165      -1.87268738      -0.78144591
Zn       2.86057000       7.09067000      -7.74155000       2.43440171       1.08086013      -0.83322339
Zn       6.26247000       7.60818000      -7.89115000      -0.46765509      -0.61044620       0.70576668
Zn       6.08776000       9.77626000      -0.06228000      -0.85408810      -0.75605018       0.19982411
Zn       3.35510000       9.97751000      -0.04277000      -2.77254601      -1.30421652      -1.34677111
Zn       6.06033000       9.41462000      -4.88651000      -2.90608220      -1.58318784      -2.50088781
Zn       2.78664000       9.52708000      -5.43977000      -0.25542237      -0.31955299       0.26215115
Zn       1.37325000       9.81275000      -2.69553000       0.29091626       0.12351338       1.58324043
Zn       4.30874000       9.94276000      -3.11070000      -0.86965183      -0.07367859       1.15108244
Zn       1.79157000      10.03329000      -8.30942000       0.52440246       0.01991068      -0.13764188
Zn       5.09515000      10.22183000      -7.86238000      -1.20505027      -0.71704200       0.92933903
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.53200212 magmom=-0.0001079 free_energy=-276.53213166 stress="-0.007827292532666072 0.0027900197718326364 0.0003993452917073049 0.0027900197718326364 0.02624977747397174 -0.001219886262616971 0.0003993452917073049 -0.001219886262616971 0.012634245068369932" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00817341       0.03461561       0.71178431
O        4.70901000       0.37493000      -1.99708000      -0.00979488       0.03360550       0.71060605
O        1.56967000       0.37493000      -7.23145000       0.01417308       0.03076863       0.73575561
O        4.70901000       0.37493000      -7.23163000      -0.01573169       0.03230387       0.73450892
O        3.13933000       1.37281000      -4.61426000       0.00098334      -0.08631879       0.09994369
O        6.27867000       1.37281000      -4.61445000      -0.01921718      -0.09204535       0.10727767
O        3.13933000       1.37281000      -9.84882000       0.01873106      -0.13817934       0.11113460
O        6.27867000       1.37281000      -9.84900000      -0.01376987      -0.16523925       0.10181533
O        0.00000000       3.36856000      -1.99680000      -0.04611436      -0.41161212      -0.02964842
O        3.13934000       3.36856000      -1.99698000       0.00205186      -0.25580718      -0.03377973
O        0.00000000       3.36856000      -7.23136000      -0.03266968      -0.50469280       0.10177888
O        3.13934000       3.36856000      -7.23154000       0.00650565      -0.25117372       0.09162411
O        1.56967000       4.36645000      -4.61417000      -0.05338778       0.30820216       0.04131019
O        4.70900000       4.36645000      -4.61435000      -0.28200549       0.13150838       0.14332994
O        1.56967000       4.36645000      -9.84873000      -0.01176698       0.74509895      -0.03712999
O        4.70900000       4.36645000      -9.84891000       0.13637969      -0.61910605       0.25557320
O        1.46185000       6.39636000      -2.17135000       1.52871575      -0.71122250       1.02400463
O        4.76553000       6.36625000      -1.81833000      -0.95280132      -0.41886135      -1.40500714
O        1.34361000       6.41697000      -7.11956000       0.72007928      -0.78180725       0.01063634
O        4.81824000       6.39920000      -7.36088000      -1.27350068      -0.69445673       0.76023287
O        2.83436000       7.45970000      -4.60189000       2.05767181       0.67097221      -0.47092411
O        5.91719000       7.41684000      -4.58110000       0.38427479      -0.07629323       0.51601443
O        3.25451000       7.31607000      -9.74450000      -0.17563632       0.29693908      -0.26000784
O        0.01943000       7.62308000      -9.94082000       0.33770730      -0.02439626      -0.15074238
O        5.88890000       9.46300000      -2.07523000      -0.02036528      -0.09580325       0.73886248
O        2.91964000       9.10775000      -1.76217000       1.77690165       0.44836374       0.00057905
O        0.22419000       9.49348000      -7.01663000       1.07257430      -0.45674687      -0.83347488
O        3.30170000       9.34113000      -7.42222000      -0.40020272      -0.13570641       0.94790726
O        1.55570000      10.24097000      -4.43170000      -2.35386089       0.67854397       1.87061813
O        4.58195000      10.57997000      -4.81299000      -1.82967476       0.10322846       0.64475546
O        1.57779000      10.88263000     -10.07609000      -1.15787965      -1.03459519       0.41091289
O        4.77375000      10.71250000      -9.66928000      -0.03644810      -0.63083787      -0.69106509
Zn       1.56967000       0.37493000      -0.00603000      -0.01255802       0.99572657      -1.39318778
Zn       4.70901000       0.37493000      -0.00622000       0.01067869       0.98588293      -1.39140919
Zn       1.56967000       0.37493000      -5.24059000      -0.00256855       0.97946023      -1.41110838
Zn       4.70901000       0.37493000      -5.24077000       0.00315917       0.97391840      -1.40931839
Zn       3.13933000       1.37281000      -2.62340000      -0.00477412      -0.23857564       0.68506453
Zn       6.27867000       1.37281000      -2.62359000       0.00380922      -0.19888971       0.70133891
Zn       3.13933000       1.37281000      -7.85796000      -0.00416687      -0.25678598       0.65226758
Zn       6.27867000       1.37281000      -7.85814000       0.00277751      -0.16058366       0.67476201
Zn       0.00000000       3.36856000      -0.00594000       0.19308977      -0.36343635      -0.20605922
Zn       3.13934000       3.36856000      -0.00613000      -0.18943348      -0.32302187      -0.18863811
Zn       0.00000000       3.36856000      -5.24050000       0.14179932      -0.39375010      -0.37883089
Zn       3.13934000       3.36856000      -5.24068000      -0.18171052      -0.61920702      -0.25659446
Zn       1.56967000       4.36645000      -2.62331000      -0.14236696       0.55728298       0.28632898
Zn       4.70900000       4.36645000      -2.62350000       0.14706403       0.74293761       0.45151175
Zn       1.56967000       4.36645000      -7.85787000      -0.30675775       0.77149703       0.14616523
Zn       4.70900000       4.36645000      -7.85805000       0.25045171       0.79577882       0.24671799
Zn       1.67338000       6.55012000     -10.43198000      -0.52171713      -0.60703151      -0.78203523
Zn       4.76797000       6.20371000     -10.36668000      -0.13339521       1.34038437       0.24136110
Zn       1.41475000       6.37311000      -4.98663000      -2.49229928      -0.52414062      -1.02256333
Zn       4.34403000       6.19671000      -5.21870000       1.36024928       1.48872968      -0.66478910
Zn       3.21154000       7.40151000      -2.73689000       0.20250532      -1.51355879       1.26672399
Zn       6.26664000       7.51831000      -2.38272000      -1.30436509      -0.39627623      -1.09997335
Zn       2.97527000       7.13138000      -7.83668000       1.06433361       0.48084492       0.25552877
Zn       0.00157000       7.62901000      -7.96469000      -0.28181479      -0.51524070       0.88644262
Zn       6.22551000       9.62101000      -0.05662000      -0.31132098       0.52484285       0.18976057
Zn       3.16931000       9.96975000      -0.03153000       1.57088118      -0.14884614       0.15258988
Zn       5.99974000       9.45538000      -5.00876000       1.96338148      -1.27631669      -0.61921101
Zn       2.76332000       9.51844000      -5.46551000       2.47999570      -0.83511858      -2.09202547
Zn       1.42818000       9.74810000      -2.58326000      -1.24380822       1.26439387      -1.51876867
Zn       4.21846000       9.97221000      -3.06496000       0.33428787       0.38114766       0.08292743
Zn       1.81795000      10.03673000      -8.38164000      -0.57238278       0.22550755       1.00824036
Zn       5.06882000      10.27142000      -7.86242000      -1.40311947      -0.06680492      -0.45240558
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-275.54636862 magmom=0.0004251 free_energy=-275.54685003 stress="-0.0052128050812711 0.0020849913527835697 0.004199883553811998 0.0020849913527835697 0.02345751387960835 -0.0007582769304131892 0.004199883553811998 -0.0007582769304131892 0.0103246516740085" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00117113       0.06204785       0.70965053
O        4.70901000       0.37493000      -1.99708000       0.00363265       0.06373443       0.70792007
O        1.56967000       0.37493000      -7.23145000       0.00318498       0.00590763       0.73967928
O        4.70901000       0.37493000      -7.23163000      -0.00494975      -0.01165276       0.74463435
O        3.13933000       1.37281000      -4.61426000      -0.01144486      -0.08048166       0.13483443
O        6.27867000       1.37281000      -4.61445000      -0.00591131      -0.08052197       0.14491330
O        3.13933000       1.37281000      -9.84882000       0.03220169      -0.12471838       0.07378738
O        6.27867000       1.37281000      -9.84900000      -0.02989526      -0.13414941       0.06528716
O        0.00000000       3.36856000      -1.99680000      -0.00999027      -0.18676132      -0.04297963
O        3.13934000       3.36856000      -1.99698000       0.03300986      -0.24690420      -0.02804691
O        0.00000000       3.36856000      -7.23136000      -0.17283748      -0.70650184       0.10325576
O        3.13934000       3.36856000      -7.23154000       0.05747549      -0.63035997       0.09823248
O        1.56967000       4.36645000      -4.61417000      -0.10907506       0.63111795       0.22886438
O        4.70900000       4.36645000      -4.61435000      -0.26346049       0.34011003       0.22118237
O        1.56967000       4.36645000      -9.84873000      -0.05475542       0.54178851      -0.47623917
O        4.70900000       4.36645000      -9.84891000       0.14232770      -0.51343720       0.24157930
O        1.68755000       6.50420000      -2.01003000      -0.12453494      -0.86305579      -0.53153912
O        4.69553000       6.42590000      -1.84779000       0.15066832      -1.18010478      -0.97067270
O        1.47078000       6.15972000      -7.35767000      -0.28481231       2.71177783       0.77835701
O        4.62971000       6.25652000      -7.23783000       1.21416506       0.34594809       0.13790369
O        2.94916000       7.48839000      -4.83644000      -0.58807332       0.33317429       1.04330035
O        5.95111000       7.34659000      -4.55800000       0.25182921       0.41613034       0.07713045
O        3.16732000       7.40000000      -9.83491000       0.18994369       0.25587615      -0.00619015
O        0.01833000       7.62507000     -10.07840000      -0.19696945      -1.37915851       1.67540974
O        6.01756000       9.33715000      -2.00326000      -0.67709477      -0.17935903       0.11486716
O        3.24147000       9.21580000      -1.73407000      -1.67920174      -0.86649265       0.07934093
O        0.26704000       9.43536000      -7.07358000       0.14694847      -0.12416445      -1.30562084
O        3.32439000       9.44724000      -7.40072000      -0.42645382      -0.46432758      -0.11053601
O        1.63279000      10.35461000      -4.22048000      -0.16674271      -0.74268548      -2.15087742
O        4.52362000      10.59006000      -4.72491000       0.04055463      -0.93720569      -0.30439505
O        1.63086000      10.97011000     -10.00007000      -1.32038464      -0.38536887       0.21696034
O        4.97099000      10.55344000      -9.93881000      -1.93086249       0.24138255       2.14139672
Zn       1.56967000       0.37493000      -0.00603000      -0.00411502       0.99969554      -1.37529039
Zn       4.70901000       0.37493000      -0.00622000       0.00345948       0.97908181      -1.36976211
Zn       1.56967000       0.37493000      -5.24059000       0.00313771       0.97111936      -1.43963786
Zn       4.70901000       0.37493000      -5.24077000      -0.00124639       0.97159272      -1.44333814
Zn       3.13933000       1.37281000      -2.62340000      -0.00118575      -0.25956885       0.66269702
Zn       6.27867000       1.37281000      -2.62359000       0.00312548      -0.28332406       0.65806017
Zn       3.13933000       1.37281000      -7.85796000      -0.00125240      -0.14342398       0.71643275
Zn       6.27867000       1.37281000      -7.85814000      -0.00100340      -0.10915580       0.72358166
Zn       0.00000000       3.36856000      -0.00594000       0.35108270      -0.41934814      -0.12690190
Zn       3.13934000       3.36856000      -0.00613000      -0.36359785      -0.40562623      -0.17343365
Zn       0.00000000       3.36856000      -5.24050000       0.01630130      -0.44789131      -0.47507976
Zn       3.13934000       3.36856000      -5.24068000      -0.06472731      -0.59564763      -0.41334862
Zn       1.56967000       4.36645000      -2.62331000       0.09711639       0.69824442       0.34891050
Zn       4.70900000       4.36645000      -2.62350000      -0.00171534       0.74189841       0.29706973
Zn       1.56967000       4.36645000      -7.85787000      -0.04303520      -0.57637748      -0.22053399
Zn       4.70900000       4.36645000      -7.85805000       0.14396558       0.09948613       0.36275520
Zn       1.57823000       6.49769000     -10.46430000       0.34994161      -0.71542821      -0.21239979
Zn       4.67729000       6.17691000     -10.36830000      -0.21685064       1.87110033      -0.42694335
Zn       1.29029000       6.36291000      -5.01861000      -0.02174039      -0.05549928      -0.99674031
Zn       4.29875000       6.22889000      -5.22652000       1.66420524      -0.07138552      -0.51945789
Zn       3.33019000       7.48375000      -2.77564000      -0.69413777      -1.08330836       0.29666642
Zn       0.01492000       7.41832000      -2.45650000      -0.46497617      -0.34977593      -0.51180042
Zn       3.16465000       7.20716000      -7.93497000      -1.04547661       0.12783465       0.18934305
Zn       0.00627000       7.61347000      -7.99408000       0.19594326      -1.57225228       0.43554070
Zn       0.07944000       9.47287000      -0.04647000      -0.12744450       0.83203181      -0.54755136
Zn       3.04878000       9.93517000      -0.02180000       3.17152732      -0.27916423       0.10548226
Zn       6.00573000       9.43123000      -5.18094000       0.90225057       0.02575484       1.21975752
Zn       2.83903000       9.48194000      -5.56741000      -0.09769177       0.74025615       1.90359859
Zn       1.43969000       9.73971000      -2.52156000       0.43143031       0.43679474      -0.21195751
Zn       4.13795000      10.03043000      -3.01175000       2.19631777       1.57495535      -1.73223991
Zn       1.81687000      10.05201000      -8.40401000      -0.77349287       0.21859936       1.55145946
Zn       4.96965000      10.31536000      -7.88488000       0.18656412      -0.03285244      -1.82632826
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.05994373 magmom=-0.0001403 free_energy=-276.06078064 stress="-0.0021553292284815246 -0.0006615658138056886 0.002297838186005816 -0.0006615658138056886 0.025693231080506855 -0.0014278267828285614 0.002297838186005816 -0.0014278267828285614 0.005247453639538216" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.01147831       0.01033914       0.72299042
O        4.70901000       0.37493000      -1.99708000       0.01545857       0.02111736       0.71878163
O        1.56967000       0.37493000      -7.23145000      -0.00224781       0.00452698       0.73383084
O        4.70901000       0.37493000      -7.23163000       0.00163997       0.01172826       0.73388176
O        3.13933000       1.37281000      -4.61426000      -0.01999576      -0.10253867       0.10027923
O        6.27867000       1.37281000      -4.61445000       0.00135668      -0.09857126       0.11386967
O        3.13933000       1.37281000      -9.84882000       0.02328946      -0.12912178       0.10713325
O        6.27867000       1.37281000      -9.84900000      -0.02727430      -0.12084572       0.09640509
O        0.00000000       3.36856000      -1.99680000       0.09830500      -0.31130695      -0.00389893
O        3.13934000       3.36856000      -1.99698000       0.00106907      -0.59998973       0.01148144
O        0.00000000       3.36856000      -7.23136000       0.00871522      -0.50257917       0.05047370
O        3.13934000       3.36856000      -7.23154000      -0.05948556      -0.52190448       0.05706706
O        1.56967000       4.36645000      -4.61417000      -0.24138075       0.89694747      -0.05479272
O        4.70900000       4.36645000      -4.61435000      -0.20456951       0.31231960      -0.06446011
O        1.56967000       4.36645000      -9.84873000      -0.04921323       0.48539738      -0.24639173
O        4.70900000       4.36645000      -9.84891000      -0.03333599       0.27935252       0.06890014
O        1.93103000       6.38590000      -1.94699000      -1.93542617      -0.25953939      -1.08230083
O        4.66995000       6.22987000      -2.09256000       1.03086769       0.29052138       0.98278903
O        1.56113000       6.37837000      -7.44180000      -0.07788408      -0.14350808       1.02149975
O        4.65345000       6.19568000      -7.11825000       0.77150434       0.87704800      -1.50432824
O        3.02626000       7.60938000      -4.84264000      -0.70108135      -0.90713069       1.18030168
O        6.02156000       7.38430000      -4.51515000      -0.47507587       0.74921490      -0.54135341
O        3.11193000       7.53590000      -9.92878000      -0.00477516      -0.25682972       0.26345950
O        6.24326000       7.39230000      -9.89900000      -0.57118320       0.25845401      -0.59301612
O        6.02948000       9.17975000      -1.91311000       0.24599567       0.12539332      -0.62969215
O        3.26419000       9.18426000      -1.74005000      -1.07053154       0.52966510      -0.98930270
O        0.31910000       9.35003000      -7.36245000      -1.83664654       0.31437572       1.36567056
O        3.27346000       9.45655000      -7.40436000       0.39718139      -0.51878412      -0.37677868
O        1.59041000      10.31485000      -4.34909000      -0.84185096      -0.90359937      -0.20277624
O        4.44731000      10.45245000      -4.74560000       1.51903279      -0.11517848      -1.36462166
O        1.37978000      10.94756000      -9.89769000       0.69517708      -1.25602239      -1.27326476
O        4.81307000      10.39413000      -9.81253000       0.16687956       0.12384888      -0.92529575
Zn       1.56967000       0.37493000      -0.00603000       0.00590214       1.00418289      -1.40320116
Zn       4.70901000       0.37493000      -0.00622000      -0.00641652       0.98868698      -1.39739714
Zn       1.56967000       0.37493000      -5.24059000       0.00480521       0.98514974      -1.41471829
Zn       4.70901000       0.37493000      -5.24077000      -0.00295103       0.99301297      -1.41450126
Zn       3.13933000       1.37281000      -2.62340000       0.00033671      -0.14322626       0.71026715
Zn       6.27867000       1.37281000      -2.62359000       0.00424305      -0.22579420       0.68348036
Zn       3.13933000       1.37281000      -7.85796000      -0.00928898      -0.16435291       0.68985875
Zn       6.27867000       1.37281000      -7.85814000       0.00902202      -0.16661985       0.69398818
Zn       0.00000000       3.36856000      -0.00594000       0.24386443      -0.40954184      -0.22067459
Zn       3.13934000       3.36856000      -0.00613000      -0.26703469      -0.43396826      -0.31379900
Zn       0.00000000       3.36856000      -5.24050000      -0.12361858      -0.50149553      -0.34931938
Zn       3.13934000       3.36856000      -5.24068000       0.07009431      -0.50130305      -0.33235341
Zn       1.56967000       4.36645000      -2.62331000       0.30517684       0.68813579       0.41603330
Zn       4.70900000       4.36645000      -2.62350000      -0.11299624      -0.14204285      -0.01758999
Zn       1.56967000       4.36645000      -7.85787000      -0.02480515       0.74844115       0.06909185
Zn       4.70900000       4.36645000      -7.85805000       0.08747263      -0.05797827       0.21641470
Zn       1.49987000       6.40133000      -0.04163000       0.94146354      -0.44545937       0.22252220
Zn       4.57302000       6.25184000     -10.39142000       0.07395030       0.82022694      -0.97341731
Zn       1.15128000       6.33699000      -5.11574000       1.93039483      -0.37670210      -1.20577679
Zn       4.34317000       6.26763000      -5.25745000       0.58694369      -0.01899794       0.76792483
Zn       3.41105000       7.50523000      -2.79927000      -1.09514637      -0.90860433      -0.28026049
Zn       0.00565000       7.29972000      -2.56168000       0.50256970      -0.45879307       0.46135461
Zn       3.31206000       7.29025000      -8.02095000      -0.90928307      -0.03415235       0.40690127
Zn       0.02073000       7.50803000      -7.99420000       0.16696634      -1.13585689       1.00933974
Zn       0.19524000       9.36819000      -0.05477000      -1.37247195       0.69928998       0.80479651
Zn       3.10020000       9.88325000     -10.46715000       0.41926081       0.05772400       0.76006907
Zn       6.07894000       9.39592000      -5.30076000       0.89701085       0.44493898       0.82310002
Zn       2.92218000       9.47500000      -5.58175000      -0.74996029       0.30102547       1.90029564
Zn       1.46440000       9.76128000      -2.48989000      -0.15158921       0.27043399      -1.53165591
Zn       4.16450000      10.16323000      -3.02403000       0.99669284      -0.07340299       0.53441955
Zn       1.77583000      10.08178000      -8.34331000      -0.03534370       0.35183229       0.68179282
Zn       4.87044000      10.35384000      -8.00446000       0.80169911      -0.69758914       0.52647344
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.38166367 magmom=-0.0001533 free_energy=-276.38251077 stress="-0.010445062087876399 -0.0034798598903634684 -0.003595329694128065 -0.0034798598903634684 0.0230828646229613 -0.003743012881442241 -0.003595329694128065 -0.003743012881442241 0.010083454770381832" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00368515      -0.02538225       0.73108321
O        4.70901000       0.37493000      -1.99708000       0.00852426      -0.01725421       0.72969408
O        1.56967000       0.37493000      -7.23145000       0.00144811       0.03534858       0.72230598
O        4.70901000       0.37493000      -7.23163000       0.00007381       0.03699054       0.71934481
O        3.13933000       1.37281000      -4.61426000      -0.00977652      -0.11611944       0.06314605
O        6.27867000       1.37281000      -4.61445000      -0.01145544      -0.12486944       0.06833841
O        3.13933000       1.37281000      -9.84882000      -0.01056362      -0.15439602       0.14966058
O        6.27867000       1.37281000      -9.84900000       0.00098710      -0.11605385       0.14451682
O        0.00000000       3.36856000      -1.99680000       0.11662821      -0.64488341       0.03610132
O        3.13934000       3.36856000      -1.99698000       0.04745120      -0.73451977       0.02434662
O        0.00000000       3.36856000      -7.23136000       0.13374957      -0.27516847       0.01585677
O        3.13934000       3.36856000      -7.23154000      -0.06638043      -0.22890151       0.01769478
O        1.56967000       4.36645000      -4.61417000      -0.35129616       0.69946888      -0.44305620
O        4.70900000       4.36645000      -4.61435000      -0.18196384       0.44733965      -0.36898546
O        1.56967000       4.36645000      -9.84873000       0.03271265       0.43455917       0.17413257
O        4.70900000       4.36645000      -9.84891000      -0.30366353       0.50298461      -0.02030712
O        1.77469000       6.23170000      -2.09602000      -0.50158030       0.92335730       0.45813825
O        4.82592000       6.14443000      -2.11870000      -1.36186749       1.45393599       1.34398484
O        1.65957000       6.61514000      -7.27936000       0.53164105      -1.62744326       0.65159932
O        4.83911000       6.30543000      -7.24872000      -0.94815015      -0.36159174       0.43501817
O        2.94084000       7.56012000      -4.62989000       0.13473500      -0.92179128      -1.25695982
O        6.01944000       7.53201000      -4.58934000      -0.00980051      -1.37458990      -0.48747396
O        3.04766000       7.61116000      -9.97440000      -0.61735531      -0.62993669      -0.13723724
O        6.10124000       7.18578000      -9.83495000       1.12701798       0.94874921      -1.00567535
O        6.07522000       9.06128000      -1.94496000      -0.18028844       0.58311272      -0.30973252
O        3.05727000       9.23285000      -1.87348000       1.92723056       0.65798923      -0.12654324
O        0.04736000       9.34424000      -7.42343000       0.61146704       0.31171426       0.44311916
O        3.26997000       9.35847000      -7.46700000      -0.46492719       0.11354473       0.69846453
O        1.40814000      10.11129000      -4.55389000       1.23963549       0.76083424       1.34981862
O        4.63897000      10.30903000      -4.96415000      -1.17328088       1.10835337       1.76532523
O        1.29838000      10.68327000     -10.01876000       2.18798994       0.42640118       0.56403201
O        4.71616000      10.31002000      -9.87215000       3.01329237       1.19748719      -0.54033550
Zn       1.56967000       0.37493000      -0.00603000       0.00889251       1.00036832      -1.42636096
Zn       4.70901000       0.37493000      -0.00622000      -0.00838340       1.00604941      -1.42650165
Zn       1.56967000       0.37493000      -5.24059000      -0.00080888       1.00627802      -1.37438795
Zn       4.70901000       0.37493000      -5.24077000       0.00240763       1.00752166      -1.37031972
Zn       3.13933000       1.37281000      -2.62340000       0.00145615      -0.08364707       0.74209047
Zn       6.27867000       1.37281000      -2.62359000       0.00499064      -0.11390279       0.72778752
Zn       3.13933000       1.37281000      -7.85796000      -0.00358506      -0.24756461       0.63037636
Zn       6.27867000       1.37281000      -7.85814000       0.00754087      -0.24689571       0.64105836
Zn       0.00000000       3.36856000      -0.00594000      -0.10377513      -0.35907346      -0.34416047
Zn       3.13934000       3.36856000      -0.00613000       0.08086954      -0.43654953      -0.35847959
Zn       0.00000000       3.36856000      -5.24050000      -0.03881641      -0.51479336      -0.16760610
Zn       3.13934000       3.36856000      -5.24068000      -0.01205758      -0.41824159      -0.17313629
Zn       1.56967000       4.36645000      -2.62331000       0.11417675      -0.00348481       0.08585481
Zn       4.70900000       4.36645000      -2.62350000      -0.20484872      -1.14120230      -0.13742226
Zn       1.56967000       4.36645000      -7.85787000       0.06907816       0.73580382       0.09064403
Zn       4.70900000       4.36645000      -7.85805000       0.06018208       0.26783474      -0.05554498
Zn       1.46971000       6.28369000      -0.07813000       0.31654731       0.41888141      -0.13501731
Zn       4.47495000       6.37082000     -10.46782000       0.26724311      -0.54331737      -0.90913450
Zn       1.11217000       6.30016000      -5.27345000       1.48641923       0.54929324      -0.21538159
Zn       4.42603000       6.30414000      -5.25948000       0.06480749       0.59913448       0.07490909
Zn       3.43116000       7.47075000      -2.82914000      -0.58299979      -1.19698369       1.19754261
Zn       0.02624000       7.16098000      -2.64525000       1.29186251       0.72306223      -0.12652317
Zn       3.40238000       7.37088000      -8.08237000      -0.96449854      -0.01490909       0.69666760
Zn       0.03960000       7.34715000      -7.94201000       0.24604598       0.57020705       0.22143408
Zn       0.23344000       9.29433000      -0.03436000      -2.61762915      -1.37103717      -0.32913832
Zn       3.16373000       9.82397000     -10.42341000      -2.81010958      -1.26872728      -1.26675382
Zn       6.19976000       9.37899000      -5.37547000       0.16523730      -0.73317491      -0.44423272
Zn       2.96484000       9.48052000      -5.49611000      -0.27072397      -0.59137448       0.32710079
Zn       1.47120000       9.79586000      -2.53966000      -2.12253528       0.25398808      -2.35672356
Zn       4.26081000      10.29657000      -3.04219000       1.05555456      -1.26446525      -0.71140000
Zn       1.72063000      10.12460000      -8.23888000      -0.91524754      -0.34569803       0.20248391
Zn       4.82132000      10.35668000      -8.08389000       0.49415785      -0.53264956       1.08085960
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.10836082 magmom=-0.0001113 free_energy=-277.10863256 stress="-0.010415153968273411 0.0020598159698224454 0.0013779602019767532 0.0020598159698224454 0.024541968631627158 -0.0019853062132511676 0.0013779602019767532 -0.0019853062132511676 0.0063244110283799245" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00140332       0.01042911       0.72834352
O        4.70901000       0.37493000      -1.99708000       0.00354863      -0.00582391       0.73070586
O        1.56967000       0.37493000      -7.23145000      -0.00219375       0.04202660       0.71542794
O        4.70901000       0.37493000      -7.23163000       0.00896930       0.03937786       0.71245129
O        3.13933000       1.37281000      -4.61426000       0.00600177      -0.16989046       0.08934390
O        6.27867000       1.37281000      -4.61445000      -0.01818259      -0.17095935       0.08336706
O        3.13933000       1.37281000      -9.84882000      -0.02754207      -0.15958987       0.12490492
O        6.27867000       1.37281000      -9.84900000       0.02053085      -0.12506983       0.13186086
O        0.00000000       3.36856000      -1.99680000      -0.05799930      -0.46622787       0.05833433
O        3.13934000       3.36856000      -1.99698000       0.02824362      -0.47748348       0.03828497
O        0.00000000       3.36856000      -7.23136000       0.13268781      -0.20542629      -0.01205269
O        3.13934000       3.36856000      -7.23154000      -0.02857906      -0.29231519      -0.00803698
O        1.56967000       4.36645000      -4.61417000      -0.37529273       0.32576811      -0.35116727
O        4.70900000       4.36645000      -4.61435000      -0.08728411       0.56214375      -0.05470824
O        1.56967000       4.36645000      -9.84873000       0.04698447       0.16420787       0.25008730
O        4.70900000       4.36645000      -9.84891000      -0.30497443       0.49012391      -0.05436676
O        1.56467000       6.23977000      -2.13449000       2.02088212      -0.36287329       1.11900118
O        4.72545000       6.33103000      -1.91171000       0.03942041      -1.00691586      -1.86978307
O        1.82587000       6.50690000      -7.08979000      -0.44382166      -0.55461323      -3.03663479
O        4.80549000       6.32723000      -7.30368000      -0.57354880      -0.53302888       0.46453601
O        2.88908000       7.33147000      -4.64596000       0.36928233       0.29062824      -0.28238129
O        6.01274000       7.42455000      -4.74493000       0.55503811      -0.18182548       0.62893616
O        2.89113000       7.55030000     -10.01619000       0.38270283      -0.20654681       0.51580654
O        6.16997000       7.19835000      -9.96474000       0.14419363       0.69846435       1.04428476
O        6.08759000       9.07002000      -2.04407000      -0.15806433       0.03892830       0.04419746
O        3.17743000       9.42107000      -2.04816000      -0.46514850      -0.41097611       0.69574825
O        6.20964000       9.37287000      -7.35659000       1.60291972      -0.48667009      -0.43071071
O        3.19442000       9.30446000      -7.39239000       0.20524960       0.79838852       0.15147290
O        1.47063000      10.07477000      -4.49199000       0.13968539       0.84093515      -1.22132306
O        4.65693000      10.37633000      -4.86755000       0.23121651       0.05456321      -0.93673873
O        1.59228000      10.48801000     -10.04173000      -1.90896899       0.64809174       1.36143492
O        5.01805000      10.42246000     -10.09613000      -1.87946530       0.00828811       1.70768194
Zn       1.56967000       0.37493000      -0.00603000       0.01032680       0.99489553      -1.40785839
Zn       4.70901000       0.37493000      -0.00622000      -0.00733829       1.01052184      -1.41288130
Zn       1.56967000       0.37493000      -5.24059000       0.00035674       1.01513589      -1.37344453
Zn       4.70901000       0.37493000      -5.24077000       0.00338280       1.00798929      -1.36846190
Zn       3.13933000       1.37281000      -2.62340000       0.00343810      -0.16174379       0.68735256
Zn       6.27867000       1.37281000      -2.62359000       0.00009752      -0.16638357       0.68089946
Zn       3.13933000       1.37281000      -7.85796000       0.00526797      -0.22049297       0.64773259
Zn       6.27867000       1.37281000      -7.85814000       0.00231550      -0.26584330       0.64254023
Zn       0.00000000       3.36856000      -0.00594000      -0.29409704      -0.36766340      -0.25990718
Zn       3.13934000       3.36856000      -0.00613000       0.27492907      -0.44605385      -0.23383205
Zn       0.00000000       3.36856000      -5.24050000       0.07548990      -0.44804974      -0.07607923
Zn       3.13934000       3.36856000      -5.24068000      -0.11796072      -0.29318191      -0.14972905
Zn       1.56967000       4.36645000      -2.62331000       0.15175519      -0.23240167      -0.26210462
Zn       4.70900000       4.36645000      -2.62350000      -0.06084043       0.23191439       0.17771417
Zn       1.56967000       4.36645000      -7.85787000       0.24124624       0.53543197       0.21336593
Zn       4.70900000       4.36645000      -7.85805000      -0.04953923       0.22786755      -0.21343452
Zn       1.46238000       6.20058000      -0.11661000       0.05420512       0.54044025      -0.16770459
Zn       4.40648000       6.45241000      -0.10445000       0.62379341      -0.35107443       1.48880575
Zn       1.15907000       6.28825000      -5.41132000       1.03955597      -0.17884182       2.22788433
Zn       4.49842000       6.36115000      -5.25475000      -0.82831830      -0.41606746      -0.41032480
Zn       3.41202000       7.38554000      -2.80300000      -1.28173429       0.47065700       0.22665562
Zn       0.09197000       7.08191000      -2.72500000      -1.55586387       2.09507124      -0.71153896
Zn       3.42793000       7.43791000      -8.10232000      -1.17538612      -0.33347163       0.28536491
Zn       0.08157000       7.23330000      -7.88470000       1.10577460       0.47446901      -0.86630516
Zn       0.14628000       9.17786000      -0.02751000      -0.42365725      -0.29348756      -0.74324115
Zn       3.13769000       9.72049000     -10.43344000       3.21451995      -1.03812816      -1.50335800
Zn       0.02502000       9.33533000      -5.45208000      -0.95922199       0.13311484       1.17284934
Zn       2.98840000       9.45593000      -5.40057000       0.71792366      -0.69812845       0.15786052
Zn       1.38861000       9.83302000      -2.68964000       0.06022293      -0.36142095       0.72019071
Zn       4.39984000      10.34889000      -3.08431000       0.98534462      -0.94599320       0.76920653
Zn       1.63028000      10.14591000      -8.13885000      -0.71244206      -0.46841300      -0.49788625
Zn       4.79748000      10.33393000      -8.10099000      -0.70863469      -0.24679675      -1.57863944
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.77858367 magmom=0.0011524 free_energy=-277.77936424 stress="-0.006257826097221254 0.000889705430408937 0.0021147297532704084 0.000889705430408937 0.024180337303046986 -0.0011543212814305974 0.0021147297532704084 -0.0011543212814305974 0.00499276557038124" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.01008393       0.03092695       0.72336933
O        4.70901000       0.37493000      -1.99708000       0.01193987       0.02380427       0.72505038
O        1.56967000       0.37493000      -7.23145000      -0.01360774       0.01526754       0.72433150
O        4.70901000       0.37493000      -7.23163000       0.01683494       0.01699270       0.72252361
O        3.13933000       1.37281000      -4.61426000      -0.00589352      -0.15333632       0.11951599
O        6.27867000       1.37281000      -4.61445000      -0.00400255      -0.15808296       0.11514559
O        3.13933000       1.37281000      -9.84882000      -0.02302870      -0.15885189       0.09384320
O        6.27867000       1.37281000      -9.84900000       0.01362654      -0.14025468       0.10212610
O        0.00000000       3.36856000      -1.99680000       0.01952548      -0.27213137       0.00827051
O        3.13934000       3.36856000      -1.99698000      -0.01118181      -0.43990077       0.01909733
O        0.00000000       3.36856000      -7.23136000       0.10403593      -0.32136875       0.00518979
O        3.13934000       3.36856000      -7.23154000      -0.00568701      -0.61137481       0.04389133
O        1.56967000       4.36645000      -4.61417000      -0.30730669       0.45075175      -0.22229460
O        4.70900000       4.36645000      -4.61435000      -0.02979936       0.51045519       0.00083795
O        1.56967000       4.36645000      -9.84873000      -0.07500533      -0.14188360      -0.03644531
O        4.70900000       4.36645000      -9.84891000      -0.21881422       0.73126579      -0.23256355
O        1.69186000       6.25466000      -2.00518000      -0.35817898       0.55851226      -1.39558400
O        4.64633000       6.29000000      -2.02779000       1.58406026      -0.52812919      -0.04380342
O        1.83776000       6.26862000      -7.40716000      -0.92054308       0.39526565       0.65633304
O        4.66591000       6.25179000      -7.25602000       1.11487943       0.80381454      -0.33974763
O        2.90560000       7.20216000      -4.73757000      -0.05912049       1.31811786       0.77992930
O        6.12420000       7.28655000      -4.75610000       0.12884705       1.01626081       0.34316735
O        2.84209000       7.46178000      -9.96139000       0.99837479       0.48853703      -0.15519996
O        6.26647000       7.31805000      -9.88650000      -0.96920300      -1.30959365       0.28558045
O        6.05930000       9.08884000      -2.11654000      -0.23834753      -0.21852669       0.41251110
O        3.22850000       9.49926000      -2.05330000      -1.11796524      -0.71707441      -0.13123883
O        0.09349000       9.28970000      -7.36712000      -1.84376997      -1.12555564       0.35212518
O        3.17724000       9.40294000      -7.29399000       0.72829872      -0.26892442      -0.35228974
O        1.58519000      10.24920000      -4.60247000      -1.28888978       0.16727645      -0.01472199
O        4.68743000      10.46829000      -4.92942000       0.66973400      -0.71515001      -0.00643731
O        1.62088000      10.43919000      -9.83253000       0.00938764      -0.48073482      -1.95778767
O        4.98763000      10.51946000      -9.98137000      -0.65502366      -0.83452742      -0.60592240
Zn       1.56967000       0.37493000      -0.00603000       0.01102655       0.99908799      -1.38655442
Zn       4.70901000       0.37493000      -0.00622000      -0.00965395       1.01093704      -1.38839014
Zn       1.56967000       0.37493000      -5.24059000       0.00456893       1.00536126      -1.39762808
Zn       4.70901000       0.37493000      -5.24077000      -0.00327307       1.00633847      -1.39660770
Zn       3.13933000       1.37281000      -2.62340000       0.00279770      -0.18719985       0.66721303
Zn       6.27867000       1.37281000      -2.62359000      -0.00035349      -0.23522656       0.64935567
Zn       3.13933000       1.37281000      -7.85796000       0.00529066      -0.13289789       0.69562501
Zn       6.27867000       1.37281000      -7.85814000      -0.00026920      -0.22284663       0.67260222
Zn       0.00000000       3.36856000      -0.00594000      -0.25505757      -0.41359363      -0.15523521
Zn       3.13934000       3.36856000      -0.00613000       0.23159664      -0.45568089      -0.17459169
Zn       0.00000000       3.36856000      -5.24050000      -0.06520665      -0.46605253      -0.15868229
Zn       3.13934000       3.36856000      -5.24068000       0.02711073      -0.34356639      -0.26591275
Zn       1.56967000       4.36645000      -2.62331000       0.15771615      -0.21826110      -0.24633837
Zn       4.70900000       4.36645000      -2.62350000      -0.09604645      -0.18564901      -0.05891107
Zn       1.56967000       4.36645000      -7.85787000       0.20024774      -0.18226903      -0.01966482
Zn       4.70900000       4.36645000      -7.85805000      -0.14254126      -0.03353279      -0.19045781
Zn       1.45683000       6.15588000      -0.15083000      -0.31417248       0.46478547       1.29361221
Zn       4.38228000       6.50050000      -0.12967000       1.29442166      -0.72038996       0.75943196
Zn       1.27307000       6.26918000      -5.44593000       1.72880214      -0.83699663      -0.15258526
Zn       4.52067000       6.38706000      -5.27344000      -0.28160991      -1.20695293      -0.55436179
Zn       3.32022000       7.33398000      -2.76705000      -1.75036860       1.10640360      -0.64780122
Zn       0.10037000       7.11153000      -2.82329000      -0.29818431       0.45917110       0.73121792
Zn       3.38753000       7.48169000      -8.09933000      -0.72566356      -0.11805347       0.83334314
Zn       0.17079000       7.16083000      -7.87895000      -0.65401469       0.31527857      -0.48965508
Zn       0.02905000       9.06747000      -0.06062000       0.26765423       2.30352059      -0.19636674
Zn       3.23572000       9.58310000      -0.04713000      -0.03187746       0.54229681      -0.21289822
Zn       0.06308000       9.29793000      -5.46752000      -0.69510230       0.74222338       1.18810366
Zn       3.05051000       9.39426000      -5.31254000       1.20985071      -0.51512291      -0.48072832
Zn       1.30714000       9.85188000      -2.80354000       1.52481158       0.16272627       0.13995399
Zn       4.57816000      10.33914000      -3.08814000       0.28195899      -0.87032786       0.26425232
Zn       1.52117000      10.14179000      -8.07454000       1.31971569       0.20050475       0.02267683
Zn       4.74571000      10.29305000      -8.18407000      -0.18826721      -0.90586264       0.91718039
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.39228186 magmom=0.000126 free_energy=-277.39311301 stress="-0.005048434776161727 -0.0006983278406854656 -3.795368076812721e-06 -0.0006983278406854656 0.02057753344543124 -0.0026954040546688773 -3.795368076812721e-06 -0.0026954040546688773 0.010228264622796324" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00256185       0.01734602       0.71582459
O        4.70901000       0.37493000      -1.99708000       0.00624864       0.03547449       0.71258209
O        1.56967000       0.37493000      -7.23145000      -0.00727342       0.02575332       0.73330673
O        4.70901000       0.37493000      -7.23163000       0.00970573       0.01030569       0.73574462
O        3.13933000       1.37281000      -4.61426000      -0.01377089      -0.12915012       0.11138467
O        6.27867000       1.37281000      -4.61445000       0.00743089      -0.11199398       0.10622979
O        3.13933000       1.37281000      -9.84882000      -0.02421234      -0.16164213       0.10432729
O        6.27867000       1.37281000      -9.84900000       0.01413932      -0.13946722       0.10994386
O        0.00000000       3.36856000      -1.99680000       0.23343061      -0.40500262      -0.04263707
O        3.13934000       3.36856000      -1.99698000      -0.06581524      -0.44729718      -0.04465024
O        0.00000000       3.36856000      -7.23136000       0.08219982      -0.40100459       0.05653671
O        3.13934000       3.36856000      -7.23154000       0.00914544      -0.56075029       0.09435946
O        1.56967000       4.36645000      -4.61417000      -0.07790719       0.52709831      -0.29374301
O        4.70900000       4.36645000      -4.61435000      -0.13363918       0.49870570      -0.36977369
O        1.56967000       4.36645000      -9.84873000      -0.03173603      -0.36934005      -0.37357302
O        4.70900000       4.36645000      -9.84891000      -0.24189466       0.60325284      -0.23112842
O        1.76415000       6.33786000      -2.07383000      -1.82938275      -0.95320011       0.60712132
O        4.85164000       6.19495000      -2.22099000      -1.14313095       1.53418213       1.36476640
O        1.71779000       6.16222000      -7.63908000       1.94102058       1.46626279       2.31479394
O        4.73759000       6.32636000      -7.27019000      -0.22438274      -0.07703978      -0.11115624
O        2.94418000       7.35366000      -4.69158000       0.49239997       0.22944324      -0.65370337
O        0.00503000       7.34685000      -4.73738000      -0.33427852      -0.30760702      -1.36410068
O        2.98601000       7.47622000      -9.94017000      -0.54326953       0.30742778      -0.55846680
O        6.15842000       7.22081000      -9.79043000      -0.02950563      -0.01993836      -1.83083293
O        5.99799000       9.07312000      -2.10357000       0.48402391       0.33841694       0.00849828
O        3.03704000       9.41061000      -2.09148000       0.63863435      -0.26977071      -1.06677355
O        6.25104000       9.01134000      -7.36235000       0.14270023       1.08874450      -0.22426168
O        3.27003000       9.45294000      -7.25790000      -1.43807876      -0.76435231       0.01431106
O        1.48614000      10.44479000      -4.77235000       0.90485504      -1.01182326       0.86923499
O        4.83693000      10.41793000      -5.01548000      -1.16585868      -0.17665202       1.69486708
O        1.53703000      10.30962000      -9.92497000       0.02918113      -0.96236733       0.03488951
O        4.79041000      10.46644000     -10.00804000       1.02390477      -0.03406127      -0.53545480
Zn       1.56967000       0.37493000      -0.00603000       0.00673624       0.99752607      -1.39103676
Zn       4.70901000       0.37493000      -0.00622000      -0.00677694       1.01169437      -1.38705496
Zn       1.56967000       0.37493000      -5.24059000       0.00538059       0.98895904      -1.40532940
Zn       4.70901000       0.37493000      -5.24077000      -0.00544194       0.99770277      -1.40905478
Zn       3.13933000       1.37281000      -2.62340000      -0.00214063      -0.19644437       0.69101113
Zn       6.27867000       1.37281000      -2.62359000       0.00763045      -0.21007014       0.68985331
Zn       3.13933000       1.37281000      -7.85796000       0.00829181      -0.16177675       0.67755289
Zn       6.27867000       1.37281000      -7.85814000      -0.00514775      -0.21395803       0.66389185
Zn       0.00000000       3.36856000      -0.00594000      -0.27790134      -0.40755303      -0.17850728
Zn       3.13934000       3.36856000      -0.00613000       0.24592184      -0.42613610      -0.16702423
Zn       0.00000000       3.36856000      -5.24050000      -0.19646401      -0.51468089      -0.24141990
Zn       3.13934000       3.36856000      -5.24068000       0.17401554      -0.54152136      -0.28558802
Zn       1.56967000       4.36645000      -2.62331000       0.10154395       0.04654880       0.02737551
Zn       4.70900000       4.36645000      -2.62350000      -0.13544623      -0.84750287      -0.11819159
Zn       1.56967000       4.36645000      -7.85787000       0.01506698      -2.05264975      -0.23694531
Zn       4.70900000       4.36645000      -7.85805000      -0.11210860       0.36997981      -0.14946253
Zn       1.43728000       6.14294000      -0.12678000      -0.04501885       1.11350007       0.43342632
Zn       4.43584000       6.50355000      -0.10107000       1.74765580      -1.50197337      -0.60022960
Zn       1.47582000       6.20848000      -5.47040000       0.15309130       0.06861717       0.03117152
Zn       4.52493000       6.34835000      -5.32068000       0.73059248      -0.33614349       0.19705213
Zn       3.14762000       7.34095000      -2.75952000       1.48764416       0.91501348       0.23841624
Zn       0.08190000       7.17724000      -2.88166000       0.23704275       0.04124017       1.12046836
Zn       3.30365000       7.51559000      -8.04810000      -0.03394971      -0.31441647       0.85615215
Zn       0.21957000       7.11395000      -7.89795000      -2.30777895       1.36181816       0.03019966
Zn       6.20731000       9.06608000      -0.10355000       0.95634909       1.28129993       0.74122901
Zn       3.35589000       9.45942000      -0.15307000      -2.37653058       0.19818864       0.03391432
Zn       0.06293000       9.29560000      -5.41547000       0.05816463      -0.20467342      -0.26892096
Zn       3.17087000       9.31087000      -5.24677000      -0.31323762       0.99379239      -0.21535792
Zn       1.30401000       9.87636000      -2.90035000       0.89153051       0.36954930      -0.50684313
Zn       4.77405000      10.27756000      -3.07140000      -0.99640592      -0.83662656      -0.44411931
Zn       1.46600000      10.13621000      -8.01782000       0.46026840      -0.81321940      -0.89306444
Zn       4.68424000      10.19909000      -8.21571000       0.81510049      -0.55603756       0.77796884
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.54543671 magmom=-0.000109 free_energy=-277.54684116 stress="-0.009982930990475728 -0.0014415195303791068 -0.0020194522426525223 -0.0014415195303791068 0.016004930284899587 -0.00219350841497437 -0.0020194522426525223 -0.00219350841497437 0.010100410728699607" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00494929       0.01547416       0.70924614
O        4.70901000       0.37493000      -1.99708000      -0.00130814       0.01299842       0.71079353
O        1.56967000       0.37493000      -7.23145000      -0.00778491       0.04173728       0.73260185
O        4.70901000       0.37493000      -7.23163000       0.01470222       0.04708951       0.73014971
O        3.13933000       1.37281000      -4.61426000      -0.00268554      -0.10134732       0.08663866
O        6.27867000       1.37281000      -4.61445000       0.00602687      -0.07899701       0.07524917
O        3.13933000       1.37281000      -9.84882000      -0.02525760      -0.16018060       0.12643869
O        6.27867000       1.37281000      -9.84900000       0.01984694      -0.13861017       0.13754393
O        0.00000000       3.36856000      -1.99680000       0.04985774      -0.51299652      -0.04337243
O        3.13934000       3.36856000      -1.99698000      -0.02995441      -0.39996349      -0.04671873
O        0.00000000       3.36856000      -7.23136000       0.16876261      -0.18915855       0.06440619
O        3.13934000       3.36856000      -7.23154000      -0.00075217      -0.41002498       0.10506113
O        1.56967000       4.36645000      -4.61417000       0.11368019       0.26117767      -0.29203912
O        4.70900000       4.36645000      -4.61435000      -0.13533068       0.48478058      -0.30768594
O        1.56967000       4.36645000      -9.84873000       0.03960987      -0.10679614       0.08858332
O        4.70900000       4.36645000      -9.84891000      -0.21700188       0.27941554      -0.13580438
O        1.51413000       6.26875000      -2.08607000       0.80467180      -0.13431827       0.22942427
O        4.81712000       6.35599000      -2.14087000      -1.58538922      -0.51902097      -0.01032413
O        1.89504000       6.33261000      -7.39213000      -1.56237756      -1.10719182      -0.13490983
O        4.77790000       6.38730000      -7.31403000      -0.70493566      -1.02644541      -0.05589597
O        3.07918000       7.50903000      -4.73515000       0.13405214      -2.54270071       0.10628290
O        0.09573000       7.34394000      -4.94467000      -0.28685907      -0.83107927       0.85816400
O        3.05518000       7.53223000     -10.02527000      -0.22383056      -1.31244463       0.50421888
O        6.10971000       7.11417000      -9.97894000       2.14393865       1.63024099       1.35486286
O        6.05051000       9.10985000      -2.07708000       1.19686548      -0.15743271      -0.11545979
O        2.98049000       9.25675000      -2.32907000       1.22954651       0.75833383       0.94271937
O        6.08903000       8.95662000      -7.37865000       0.74169319       1.96987584      -0.04180984
O        3.10251000       9.36629000      -7.24313000      -0.07174803       0.56061174      -0.17841913
O        1.53406000      10.44261000      -4.78511000       0.37196659      -0.49233419      -0.67041935
O        4.78336000      10.32753000      -4.79816000       0.11422588       0.91800984      -1.79800246
O        1.48973000       9.98404000     -10.06954000       0.93662920       0.46975269       1.68743122
O        4.78334000      10.41266000     -10.16678000      -0.30136657       0.26203482       1.67812736
Zn       1.56967000       0.37493000      -0.00603000       0.00600073       0.98815249      -1.40115035
Zn       4.70901000       0.37493000      -0.00622000      -0.00362194       1.00458615      -1.40393041
Zn       1.56967000       0.37493000      -5.24059000       0.00908902       0.98245018      -1.39093018
Zn       4.70901000       0.37493000      -5.24077000      -0.00741424       0.98594500      -1.38968092
Zn       3.13933000       1.37281000      -2.62340000       0.00321388      -0.19466267       0.70952106
Zn       6.27867000       1.37281000      -2.62359000      -0.00001387      -0.17120141       0.72656013
Zn       3.13933000       1.37281000      -7.85796000       0.00600013      -0.22311318       0.63863741
Zn       6.27867000       1.37281000      -7.85814000       0.00194073      -0.28408197       0.61845275
Zn       0.00000000       3.36856000      -0.00594000      -0.27617247      -0.39001944      -0.24030851
Zn       3.13934000       3.36856000      -0.00613000       0.25222301      -0.37704987      -0.18545125
Zn       0.00000000       3.36856000      -5.24050000      -0.10515500      -0.49889802      -0.18283584
Zn       3.13934000       3.36856000      -5.24068000       0.11312336      -0.67430361      -0.21178109
Zn       1.56967000       4.36645000      -2.62331000       0.00005853       0.03301468       0.07960867
Zn       4.70900000       4.36645000      -2.62350000       0.03960138       0.65922133       0.24195941
Zn       1.56967000       4.36645000      -7.85787000       0.20772044      -0.02963132      -0.20916483
Zn       4.70900000       4.36645000      -7.85805000      -0.12148750       0.62356290      -0.22515605
Zn       1.41469000       6.19216000      -0.07082000       0.87123797       0.81235670      -0.29399864
Zn       4.56805000       6.41835000      -0.10694000      -1.65833893      -1.42679929      -0.90680515
Zn       1.70741000       6.14778000      -5.49444000      -0.60476100       0.93111862       1.24756240
Zn       4.57107000       6.28618000      -5.36283000       0.89207466       0.42510872       0.45418611
Zn       3.02559000       7.39056000      -2.73808000       0.82586807      -1.01501943       0.28629448
Zn       0.07257000       7.25501000      -2.89279000      -0.56021386       0.08834256      -0.60999951
Zn       3.21396000       7.53494000      -7.95177000       1.04161556       0.04608056      -1.03903175
Zn       0.15957000       7.12471000      -7.92830000      -0.09863065       0.09659148      -0.61681830
Zn       6.15367000       9.14105000      -0.11374000       0.83609435      -0.38220026       0.26102178
Zn       3.34902000       9.34063000      -0.26829000      -2.10216853       0.45515809      -0.41850118
Zn       0.06279000       9.28912000      -5.37208000       0.22783883      -0.10298682      -0.71197151
Zn       3.28436000       9.28224000      -5.19436000      -1.36557064       1.64877146      -0.80022580
Zn       1.35338000       9.92331000      -3.02740000       0.11513211       0.08993408       0.68367969
Zn       4.92503000      10.16266000      -3.06547000      -1.50073942      -0.28463880       1.84407460
Zn       1.44214000      10.08556000      -8.00335000      -0.14073968      -1.06048247      -1.66837022
Zn       4.65581000      10.06035000      -8.19693000       0.16175184      -0.24579662      -0.98252908
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-278.05447729 magmom=0.0009443 free_energy=-278.05467718 stress="-0.011324180264807918 0.0018994071942458344 -0.0007510828421645136 0.0018994071942458344 0.017345674128064273 -0.0026766904249661615 -0.0007510828421645136 -0.0026766904249661615 0.004992726679537878" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00300311       0.03097457       0.71623692
O        4.70901000       0.37493000      -1.99708000      -0.00340663       0.01776933       0.71981206
O        1.56967000       0.37493000      -7.23145000      -0.00854384       0.02424262       0.72874605
O        4.70901000       0.37493000      -7.23163000       0.01079031       0.03015568       0.72821281
O        3.13933000       1.37281000      -4.61426000       0.00293798      -0.13938491       0.10086165
O        6.27867000       1.37281000      -4.61445000       0.00650488      -0.09963008       0.09436655
O        3.13933000       1.37281000      -9.84882000      -0.00601587      -0.15194916       0.11468106
O        6.27867000       1.37281000      -9.84900000       0.00398687      -0.15822122       0.12147200
O        0.00000000       3.36856000      -1.99680000      -0.19295644      -0.44431892      -0.02202506
O        3.13934000       3.36856000      -1.99698000      -0.01144725      -0.42466511      -0.00923668
O        0.00000000       3.36856000      -7.23136000       0.10443487      -0.28168692       0.04197199
O        3.13934000       3.36856000      -7.23154000       0.00094686      -0.50489816       0.08007349
O        1.56967000       4.36645000      -4.61417000       0.14576811      -0.15143939      -0.06980569
O        4.70900000       4.36645000      -4.61435000       0.01347295       0.13048106      -0.06363176
O        1.56967000       4.36645000      -9.84873000      -0.06543593       0.16539881       0.05645089
O        4.70900000       4.36645000      -9.84891000       0.04478229       0.19628262      -0.24584298
O        1.35896000       6.18045000      -2.03799000       0.59779812       1.23891928      -0.30059463
O        4.48207000       6.43698000      -2.06038000       1.52486572      -0.85740237      -0.84107730
O        1.82837000       6.33388000      -7.24573000      -1.58382063      -0.50330990      -2.24503584
O        4.69126000       6.27121000      -7.37661000       0.26765817       0.48817142       0.01557949
O        3.24815000       7.27693000      -4.75837000      -0.42602233       1.50619283       1.13651460
O        0.11974000       7.20248000      -4.99381000      -0.04567450       0.68885878       1.25849368
O        3.08180000       7.35622000     -10.01639000       0.65409182      -0.24396690       0.41575728
O        0.03633000       7.31811000      -9.94934000      -1.91734485      -0.01976996       0.54869415
O        0.07102000       9.13377000      -2.07492000       0.13291810       0.05894537       0.09023776
O        3.17975000       9.28544000      -2.40181000      -0.01346308       0.77633015       0.62322206
O        6.11376000       9.26776000      -7.36992000       0.32804008      -1.10823351       1.11243395
O        2.93533000       9.35448000      -7.22925000       2.10506187      -0.14069707       0.41182476
O        1.66861000      10.32344000      -4.90362000      -0.57500547      -0.05294566       0.14787892
O        4.76130000      10.43008000      -4.80631000       1.34172228      -0.02064806       0.44862044
O        1.61145000       9.74123000      -9.88921000       0.01918709       0.78739421      -0.98490010
O        4.74612000      10.40923000     -10.00857000      -0.70345822      -0.61287002      -0.95011237
Zn       1.56967000       0.37493000      -0.00603000      -0.00031256       0.99740766      -1.39590740
Zn       4.70901000       0.37493000      -0.00622000       0.00017802       1.00081331      -1.40198019
Zn       1.56967000       0.37493000      -5.24059000       0.00630673       0.99396571      -1.39785571
Zn       4.70901000       0.37493000      -5.24077000      -0.00841683       0.99519244      -1.39498978
Zn       3.13933000       1.37281000      -2.62340000       0.00479159      -0.19142115       0.69132037
Zn       6.27867000       1.37281000      -2.62359000      -0.01171538      -0.18981820       0.70001866
Zn       3.13933000       1.37281000      -7.85796000      -0.00164684      -0.19482384       0.67172845
Zn       6.27867000       1.37281000      -7.85814000       0.00410090      -0.24223155       0.64991221
Zn       0.00000000       3.36856000      -0.00594000      -0.04495701      -0.44373628      -0.22212888
Zn       3.13934000       3.36856000      -0.00613000       0.02955483      -0.39592737      -0.21127047
Zn       0.00000000       3.36856000      -5.24050000      -0.01757758      -0.44193293      -0.20109523
Zn       3.13934000       3.36856000      -5.24068000       0.05718545      -0.70011642      -0.21320214
Zn       1.56967000       4.36645000      -2.62331000       0.08672393      -0.35946434      -0.09188679
Zn       4.70900000       4.36645000      -2.62350000      -0.09831824       0.68753808       0.12866466
Zn       1.56967000       4.36645000      -7.85787000       0.19157155       0.26289245      -0.10480850
Zn       4.70900000       4.36645000      -7.85805000      -0.15361217       0.00357630      -0.20105032
Zn       1.45080000       6.27570000      -0.03227000       1.54698437      -0.47538524      -0.43458143
Zn       4.64970000       6.26400000      -0.14651000      -0.04013036       0.24128937       0.75383410
Zn       1.90067000       6.12639000      -5.43316000      -1.56039409       0.07239932       1.59104495
Zn       4.67237000       6.23810000      -5.38268000       1.49723101      -0.40141053      -0.11379232
Zn       2.95460000       7.38908000      -2.70411000      -0.18265493      -1.11280844      -0.32834489
Zn       0.03759000       7.32883000      -2.92813000      -0.86415591      -1.26613107      -0.27213627
Zn       3.17227000       7.54674000      -7.90572000       0.39191185      -0.69047805      -1.13835858
Zn       0.07525000       7.15133000      -7.98478000       0.08803686       0.28808219       0.50095337
Zn       6.14942000       9.20664000      -0.10343000       0.70507399       0.32828632       0.51152851
Zn       3.22379000       9.23978000      -0.40013000      -0.29648668       0.48608064       1.12522752
Zn       0.07412000       9.27099000      -5.36959000      -0.28325757      -0.11360597      -0.73181318
Zn       3.32025000       9.31865000      -5.18495000      -0.96797450      -0.54438936      -1.02372920
Zn       1.41974000       9.97570000      -3.12076000       1.14464529       0.21663327       0.44374773
Zn       4.98846000      10.02916000      -2.99201000      -1.52310182       0.18384275      -0.34503767
Zn       1.41034000       9.98190000      -8.08112000       0.06965038       0.35431451      -0.56230994
Zn       4.62799000       9.91462000      -8.23054000      -1.51860448       0.42728704       0.03841817
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.41382331 magmom=0.0001501 free_energy=-277.4139925 stress="-0.011415718936697145 0.0005663128073526312 0.0038675125635686722 0.0005663128073526312 0.017921176477823687 -0.001844698837587732 0.0038675125635686722 -0.001844698837587732 -0.0001234906048630316" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00227077       0.03309726       0.70484720
O        4.70901000       0.37493000      -1.99708000       0.00026367       0.03576863       0.70468904
O        1.56967000       0.37493000      -7.23145000      -0.00004479       0.02177157       0.74311249
O        4.70901000       0.37493000      -7.23163000      -0.00149326       0.01642331       0.74515649
O        3.13933000       1.37281000      -4.61426000      -0.00324042      -0.08796716       0.10795306
O        6.27867000       1.37281000      -4.61445000       0.01814740      -0.05451463       0.11302903
O        3.13933000       1.37281000      -9.84882000       0.01062345      -0.12782110       0.10412019
O        6.27867000       1.37281000      -9.84900000      -0.00889976      -0.15669945       0.09992287
O        0.00000000       3.36856000      -1.99680000      -0.09309737      -0.33821292      -0.10403366
O        3.13934000       3.36856000      -1.99698000      -0.09564294      -0.40143960      -0.06466916
O        0.00000000       3.36856000      -7.23136000      -0.06948342      -0.52958086       0.12283557
O        3.13934000       3.36856000      -7.23154000      -0.01590925      -0.51844358       0.13133291
O        1.56967000       4.36645000      -4.61417000       0.14017496      -0.19502606       0.03492567
O        4.70900000       4.36645000      -4.61435000       0.03985834      -0.10450004      -0.11765363
O        1.56967000       4.36645000      -9.84873000      -0.14627652       0.12878718      -0.35622299
O        4.70900000       4.36645000      -9.84891000       0.20665640      -0.57618146      -0.04915544
O        1.36476000       6.31240000      -2.04135000       0.24678551      -0.39195948       0.21867783
O        4.47590000       6.33456000      -2.13273000       1.39969276      -0.12341462       0.19827067
O        1.49551000       6.23647000      -7.47389000       1.79782894       0.55651841       1.70581904
O        4.64048000       6.25394000      -7.40605000      -0.12318384       0.53577688       0.93948656
O        3.33385000       7.28203000      -4.59666000      -0.10106798       0.60102207      -0.74516364
O        0.13788000       7.19315000      -4.80780000       0.44397474       0.32176407      -1.10805076
O        3.21232000       7.14582000      -9.91699000      -0.26446527       0.94013566      -0.04358541
O        6.19615000       7.48108000      -9.84186000      -0.07457680      -1.71671674      -1.52720847
O        0.34945000       9.15330000      -2.04956000      -1.33580214      -0.02618759      -0.04428967
O        3.32340000       9.45788000      -2.32023000      -1.63790560      -0.99640829      -0.00312117
O        6.17767000       9.37256000      -7.21884000      -0.65437344      -0.75707860      -1.95672123
O        3.13790000       9.32847000      -7.17117000      -1.05601824      -0.64659966      -0.30546311
O        1.67894000      10.22391000      -4.98918000      -0.15881702       0.57698388       0.49839337
O        4.97089000      10.51500000      -4.77297000      -0.69332374      -1.26916264       0.91001456
O        1.73996000       9.69913000      -9.90836000      -1.88746243       1.08732406      -0.00078011
O        4.58102000      10.29884000     -10.03476000       0.61902241      -0.53322094      -0.64358753
Zn       1.56967000       0.37493000      -0.00603000      -0.00619334       1.00082197      -1.38605993
Zn       4.70901000       0.37493000      -0.00622000       0.00559971       0.99456664      -1.38518921
Zn       1.56967000       0.37493000      -5.24059000       0.00385971       0.97401462      -1.42360742
Zn       4.70901000       0.37493000      -5.24077000      -0.00615134       0.97945961      -1.42563493
Zn       3.13933000       1.37281000      -2.62340000      -0.00118207      -0.22223015       0.69966567
Zn       6.27867000       1.37281000      -2.62359000      -0.00600966      -0.23719418       0.70047372
Zn       3.13933000       1.37281000      -7.85796000      -0.00325005      -0.19633825       0.67569572
Zn       6.27867000       1.37281000      -7.85814000      -0.00055724      -0.18362416       0.67055190
Zn       0.00000000       3.36856000      -0.00594000       0.15526830      -0.46179806      -0.13741898
Zn       3.13934000       3.36856000      -0.00613000      -0.15531723      -0.40596232      -0.16466260
Zn       0.00000000       3.36856000      -5.24050000      -0.06686173      -0.58215789      -0.35955300
Zn       3.13934000       3.36856000      -5.24068000       0.15168029      -0.83010832      -0.31998206
Zn       1.56967000       4.36645000      -2.62331000      -0.04123412       0.27115675       0.32471871
Zn       4.70900000       4.36645000      -2.62350000      -0.07948648       0.48287039       0.05658676
Zn       1.56967000       4.36645000      -7.85787000       0.08318147      -0.36873222      -0.27118937
Zn       4.70900000       4.36645000      -7.85805000      -0.07942755      -0.21368439      -0.17550106
Zn       1.55383000       6.33439000      -0.01706000      -0.47569197       0.06846349       0.16572836
Zn       4.71312000       6.13535000      -0.15397000       0.28915016       1.13592424       0.01128819
Zn       1.98893000       6.11970000      -5.30567000      -1.59809047       0.89673727      -0.86720529
Zn       4.83127000       6.18389000      -5.40260000       0.17677469       0.40352458       0.00071207
Zn       2.88835000       7.32918000      -2.68707000       0.68143641       0.11075474       0.12766852
Zn       6.23678000       7.33595000      -2.96868000      -0.77876594      -0.58142021       1.60974009
Zn       3.15683000       7.51891000      -7.92613000      -0.45612045      -1.39009898      -0.58739997
Zn       6.27752000       7.19169000      -8.00866000      -0.79537856       0.69590469       0.85613763
Zn       6.18008000       9.28067000      -0.07382000       0.16584862       0.72383717      -0.17982097
Zn       3.09699000       9.17425000      -0.46694000       1.70150952      -0.25083644       0.63370934
Zn       0.07048000       9.24815000      -5.39685000      -0.31674128      -0.16441661       1.02790418
Zn       3.31110000       9.33474000      -5.22599000       1.31745459       0.17964327       0.00348089
Zn       1.53768000      10.03390000      -3.18056000       0.89772657       0.31551280       0.34387965
Zn       4.98115000       9.92071000      -2.93299000       0.94559399       0.71707444      -0.89913343
Zn       1.38976000       9.89785000      -8.16872000       0.84518094       0.02651565       1.00525783
Zn       4.54359000       9.80284000      -8.25757000       0.94652097       0.80758229      -0.34372158
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.80646832 magmom=0.0007458 free_energy=-277.80657204 stress="-0.013026461601704582 -0.0017934538631360361 0.0008997329328649258 -0.0017934538631360361 0.015805952484411637 -0.0017286171474759796 0.0008997329328649258 -0.0017286171474759796 -0.0008177670195597951" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00731737       0.02093498       0.70294105
O        4.70901000       0.37493000      -1.99708000      -0.00694144       0.03584183       0.69986203
O        1.56967000       0.37493000      -7.23145000      -0.00219873       0.02688795       0.74444335
O        4.70901000       0.37493000      -7.23163000       0.00075660       0.01509322       0.74689207
O        3.13933000       1.37281000      -4.61426000      -0.00032616      -0.06826782       0.10146796
O        6.27867000       1.37281000      -4.61445000       0.02038863      -0.05979500       0.09312390
O        3.13933000       1.37281000      -9.84882000       0.01741238      -0.15000833       0.10888390
O        6.27867000       1.37281000      -9.84900000      -0.01412362      -0.17786289       0.11681234
O        0.00000000       3.36856000      -1.99680000       0.06455174      -0.52094729      -0.07016656
O        3.13934000       3.36856000      -1.99698000      -0.04825169      -0.36817545      -0.07731768
O        0.00000000       3.36856000      -7.23136000      -0.13344962      -0.42775939       0.12828037
O        3.13934000       3.36856000      -7.23154000       0.03863202      -0.43544931       0.12480196
O        1.56967000       4.36645000      -4.61417000       0.20001468      -0.03809975       0.11489447
O        4.70900000       4.36645000      -4.61435000       0.08191026      -0.05516583      -0.22109002
O        1.56967000       4.36645000      -9.84873000      -0.02174506       0.18593636      -0.26111669
O        4.70900000       4.36645000      -9.84891000      -0.01779704      -1.15261425       0.39414770
O        1.41828000       6.36651000      -1.99705000      -0.16576667      -1.16800825       0.12219851
O        4.77944000       6.21385000      -2.16174000      -1.46243224       0.70141427       0.59325039
O        1.49107000       6.26621000      -7.37381000       0.53635432       0.46605432       0.75060848
O        4.58734000       6.34171000      -7.24998000       0.34351247      -0.80091949      -0.51916708
O        3.38087000       7.44551000      -4.56113000      -0.05533431      -0.92485752      -0.45912306
O        0.25198000       7.27016000      -4.82168000      -0.08037052      -0.17569835      -0.10112512
O        3.28420000       7.14704000      -9.85176000      -0.59650448       0.71046206      -1.19303830
O        6.07162000       7.28911000     -10.00699000       2.00851507       0.49944115       0.87311391
O        0.33103000       9.17548000      -2.05704000      -0.59109050      -0.02136001      -0.63146731
O        3.18489000       9.43594000      -2.28089000       0.88650248      -0.84466204      -0.61665440
O        6.10472000       9.27055000      -7.38016000       0.21377259      -0.57189848       0.35125685
O        3.14187000       9.17100000      -7.16814000      -1.21745908       0.41351638      -0.92573180
O        1.65031000      10.25197000      -5.00335000       0.27617926       0.33712265      -0.58342206
O        5.02933000      10.34989000      -4.59518000      -1.34602337       0.28715883      -2.06501934
O        1.55868000       9.90408000     -10.01075000       1.96065348       0.87428895       0.47869991
O        4.52787000      10.08429000     -10.20260000      -0.10595100       0.41274504       1.22257234
Zn       1.56967000       0.37493000      -0.00603000      -0.00403468       1.00414420      -1.39184291
Zn       4.70901000       0.37493000      -0.00622000       0.00246568       0.99332140      -1.38689993
Zn       1.56967000       0.37493000      -5.24059000       0.00087113       0.97203749      -1.41480504
Zn       4.70901000       0.37493000      -5.24077000      -0.00447799       0.97831315      -1.42000200
Zn       3.13933000       1.37281000      -2.62340000      -0.00392108      -0.23078081       0.70621393
Zn       6.27867000       1.37281000      -2.62359000       0.00148226      -0.18907388       0.72545923
Zn       3.13933000       1.37281000      -7.85796000      -0.00194182      -0.20081203       0.65538869
Zn       6.27867000       1.37281000      -7.85814000      -0.00337285      -0.21118470       0.64833995
Zn       0.00000000       3.36856000      -0.00594000       0.26582310      -0.45337960      -0.18552133
Zn       3.13934000       3.36856000      -0.00613000      -0.24243232      -0.42212913      -0.13552086
Zn       0.00000000       3.36856000      -5.24050000      -0.04194954      -0.66763063      -0.33087106
Zn       3.13934000       3.36856000      -5.24068000       0.13918821      -0.75315489      -0.34248434
Zn       1.56967000       4.36645000      -2.62331000      -0.14226329       0.40466283       0.46675571
Zn       4.70900000       4.36645000      -2.62350000      -0.01455702      -0.42780904      -0.13827452
Zn       1.56967000       4.36645000      -7.85787000       0.02510414       0.19970542      -0.21998839
Zn       4.70900000       4.36645000      -7.85805000      -0.11704794       0.35020140      -0.02166932
Zn       1.63301000       6.39291000     -10.46315000      -1.20477793      -0.30013613       0.13696910
Zn       4.78937000       6.07388000      -0.16005000      -0.47118016       0.94373861      -0.60355183
Zn       1.98202000       6.16536000      -5.22593000      -0.66576734       1.34515965      -0.84526720
Zn       5.00634000       6.14936000      -5.41892000      -0.37392012       0.76294855       1.11093090
Zn       2.86535000       7.27654000      -2.67215000       1.86355978       0.54543822      -0.61046155
Zn       6.11656000       7.30428000      -2.92527000       0.90967867       0.31506719       0.64815368
Zn       3.11466000       7.41003000      -7.97842000      -0.72715156      -1.11797139       0.52004279
Zn       6.16815000       7.26545000      -7.99043000       0.32263279      -0.16414825      -0.38056743
Zn       6.21514000       9.38468000      -0.05650000      -1.30647454      -1.24027240      -1.33048442
Zn       3.04747000       9.09690000      -0.47482000      -0.04666477      -0.15905298       1.81356444
Zn       0.05176000       9.21480000      -5.38922000       0.46214588      -0.11565504      -0.44409734
Zn       3.36486000       9.35810000      -5.26834000       0.37834183       0.35451170       0.47679879
Zn       1.70375000      10.10539000      -3.20942000      -0.86180370      -0.14312461       0.90303179
Zn       5.00339000       9.84417000      -2.90463000      -0.24687528      -0.22552975       2.05247573
Zn       1.42068000       9.82134000      -8.19549000       1.09170915      -0.02614276       0.94660504
Zn       4.50089000       9.73864000      -8.30834000       0.22690349       0.85338969      -1.35223235
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.33580537 magmom=0.0002564 free_energy=-276.33594311 stress="-0.01734696119590263 -0.00023305973583209088 -0.003074349011247288 -0.00023305973583209088 0.009144815515210894 -0.002839800307239635 -0.003074349011247288 -0.002839800307239635 0.004110198653823722" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00480522       0.01745004       0.71952362
O        4.70901000       0.37493000      -1.99708000      -0.00307314       0.01396473       0.72013269
O        1.56967000       0.37493000      -7.23145000      -0.00725187       0.02283473       0.73012759
O        4.70901000       0.37493000      -7.23163000       0.00855093       0.01958969       0.73046041
O        3.13933000       1.37281000      -4.61426000       0.01524573      -0.09920400       0.10007127
O        6.27867000       1.37281000      -4.61445000       0.00885136      -0.10312445       0.08687800
O        3.13933000       1.37281000      -9.84882000       0.02350140      -0.15431036       0.11092318
O        6.27867000       1.37281000      -9.84900000      -0.01701558      -0.11815987       0.12236169
O        0.00000000       3.36856000      -1.99680000      -0.08112723      -0.61054329       0.03347134
O        3.13934000       3.36856000      -1.99698000       0.11815421      -0.46541793      -0.00084495
O        0.00000000       3.36856000      -7.23136000      -0.06151673      -0.32935722       0.04753917
O        3.13934000       3.36856000      -7.23154000       0.04560034      -0.48178088       0.04573925
O        1.56967000       4.36645000      -4.61417000       0.17857568       0.24201413       0.05371756
O        4.70900000       4.36645000      -4.61435000       0.26504196       0.23587955      -0.08926927
O        1.56967000       4.36645000      -9.84873000       0.14785674       0.30360250       0.15391746
O        4.70900000       4.36645000      -9.84891000      -0.12195740      -0.69244399       0.40823785
O        1.47561000       6.19667000      -1.94066000       0.20187107       0.81462726      -0.86731601
O        4.78611000       6.19626000      -2.05954000      -1.72340774       0.44234005      -0.65547239
O        1.63148000       6.37139000      -7.08237000      -1.43113379      -1.26604898      -1.64654982
O        4.59621000       6.28487000      -7.18380000       0.42118580      -0.49376377      -1.15491978
O        3.42777000       7.43863000      -4.63719000       0.29448210      -0.73447773       0.45029440
O        0.34628000       7.33468000      -4.88811000      -1.23871726       0.04628576       1.82907683
O        3.25743000       7.32773000     -10.00640000       0.80705542      -1.04964950       0.68233439
O        0.04970000       7.15744000     -10.03765000      -1.65479223       1.58521522       1.48363419
O        0.23819000       9.17233000      -2.15714000       2.32245199      -0.56228848       0.88143214
O        3.18371000       9.18924000      -2.32829000       0.37889988       0.24274532       0.61194438
O        6.05542000       9.08066000      -7.55884000       0.16567189       2.34573284       1.52146542
O        2.89438000       9.06137000      -7.31809000       3.13813265      -0.08287436       1.02854498
O        1.67194000      10.36674000      -5.09960000      -0.22073244      -0.44345053       1.06607519
O        4.84327000      10.19125000      -4.69398000       2.75557353       1.49381587       1.52409774
O        1.58411000      10.34307000     -10.00126000      -0.27440732      -1.21917124      -0.16669511
O        4.48065000       9.93420000     -10.18340000       0.48788388       1.31247943      -1.30818676
Zn       1.56967000       0.37493000      -0.00603000       0.00404813       1.00324883      -1.40528238
Zn       4.70901000       0.37493000      -0.00622000      -0.00501159       0.98813863      -1.40616119
Zn       1.56967000       0.37493000      -5.24059000      -0.00098525       0.99144502      -1.40185085
Zn       4.70901000       0.37493000      -5.24077000      -0.00191527       0.98808231      -1.40111915
Zn       3.13933000       1.37281000      -2.62340000       0.00312880      -0.19225040       0.70205184
Zn       6.27867000       1.37281000      -2.62359000      -0.00433649      -0.15928675       0.71408514
Zn       3.13933000       1.37281000      -7.85796000      -0.00596254      -0.18318541       0.67171962
Zn       6.27867000       1.37281000      -7.85814000       0.00358048      -0.23529125       0.65908984
Zn       0.00000000       3.36856000      -0.00594000       0.33623106      -0.52675681      -0.26453914
Zn       3.13934000       3.36856000      -0.00613000      -0.30115880      -0.48298257      -0.22134536
Zn       0.00000000       3.36856000      -5.24050000       0.13221435      -0.65801008      -0.23217330
Zn       3.13934000       3.36856000      -5.24068000      -0.04515630      -0.49107100      -0.31476311
Zn       1.56967000       4.36645000      -2.62331000      -0.05856214      -0.11010392       0.14845852
Zn       4.70900000       4.36645000      -2.62350000      -0.05934665      -0.78315883      -0.29023571
Zn       1.56967000       4.36645000      -7.85787000       0.01638515       0.73520916       0.16957506
Zn       4.70900000       4.36645000      -7.85805000      -0.10347732       0.18006100       0.12884203
Zn       1.65819000       6.43566000     -10.43017000       0.38234754      -1.94737621      -0.68403935
Zn       4.85393000       6.06349000      -0.19513000      -0.22637629       1.15600099       1.00040741
Zn       1.93454000       6.29156000      -5.18348000       0.72915547      -0.22102672      -0.10986666
Zn       5.18748000       6.15288000      -5.37477000      -1.32225126       0.30849470       0.70123256
Zn       2.94108000       7.23800000      -2.68540000       0.47058766      -0.59505377      -0.67567734
Zn       6.03430000       7.28809000      -2.82784000       2.33187061       0.27669764      -0.53118501
Zn       3.02939000       7.21083000      -8.01827000       0.47976749      -0.16196727       0.12320430
Zn       6.05315000       7.33265000      -7.98660000       0.95009073      -2.88288820      -0.76742617
Zn       6.21531000       9.44950000      -0.10467000       1.62636846      -0.31181829      -0.46325332
Zn       3.00059000       8.99759000      -0.39479000      -1.28528709       1.50252671       0.20051524
Zn       0.05633000       9.17367000      -5.39297000       0.72674446       1.07846164      -0.65766737
Zn       3.43731000       9.39598000      -5.30529000      -3.55119537      -1.65896271      -1.86507869
Zn       1.84877000      10.18480000      -3.20338000      -1.11067583      -0.38968734      -0.81254811
Zn       5.00303000       9.76184000      -2.80296000      -2.58311765       1.22225564      -1.63301082
Zn       1.51211000       9.73279000      -8.18066000      -1.70481870       1.44849572      -1.52727864
Zn       4.47058000       9.71403000      -8.43399000      -0.77714489      -0.12075100       2.19257349
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.75014096 magmom=-0.0002112 free_energy=-276.7506925 stress="-0.006345553310423141 -0.0002740347876133483 0.0018183390408888435 -0.0002740347876133483 0.014686308603261828 -0.0034676474477738184 0.0018183390408888435 -0.0034676474477738184 0.0068483633624121356" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.01008166       0.03381339       0.73330533
O        4.70901000       0.37493000      -1.99708000       0.00716170       0.01616468       0.73696870
O        1.56967000       0.37493000      -7.23145000       0.00136297       0.01219861       0.72072048
O        4.70901000       0.37493000      -7.23163000      -0.00276257       0.02797909       0.71928183
O        3.13933000       1.37281000      -4.61426000       0.02144105      -0.11237675       0.10648064
O        6.27867000       1.37281000      -4.61445000       0.00160141      -0.13551116       0.11568628
O        3.13933000       1.37281000      -9.84882000       0.01073147      -0.08927952       0.10187063
O        6.27867000       1.37281000      -9.84900000      -0.00114062      -0.09067877       0.09268873
O        0.00000000       3.36856000      -1.99680000      -0.19569300      -0.42017549       0.08697054
O        3.13934000       3.36856000      -1.99698000       0.08662255      -0.61594298       0.07677901
O        0.00000000       3.36856000      -7.23136000      -0.01016320      -0.58570787      -0.01487735
O        3.13934000       3.36856000      -7.23154000      -0.01066752      -0.56047028      -0.03780399
O        1.56967000       4.36645000      -4.61417000       0.11877980       0.50682415      -0.03328877
O        4.70900000       4.36645000      -4.61435000       0.43714442       0.29996343      -0.07310991
O        1.56967000       4.36645000      -9.84873000       0.10027546       0.57532499       0.08414482
O        4.70900000       4.36645000      -9.84891000       0.13121539      -0.19634738      -0.07609595
O        1.54606000       6.18193000      -2.02571000      -1.08764782       0.93676485       0.53439005
O        4.45160000       6.25484000      -2.05347000       3.35958157      -0.93596147       0.48148410
O        1.49031000       6.24735000      -7.09059000      -0.55443750       0.00793130      -0.54723206
O        4.68581000       6.13851000      -7.33520000      -0.64319652       1.13282189       1.30197862
O        3.54225000       7.26824000      -4.65139000       0.06318326       0.45275702      -0.58911889
O        0.23183000       7.40491000      -4.58543000       0.83219803      -0.07700052      -0.67432540
O        3.37170000       7.26990000     -10.03961000      -0.45466624      -0.62405240       1.25078019
O        0.12257000       7.36855000      -9.77715000       0.14694061      -0.12863187      -2.51638449
O        0.48519000       9.10097000      -2.13600000      -0.98725054       0.69636305      -0.00484558
O        3.27826000       8.99550000      -2.24498000      -1.26700368       1.51322613       0.32893095
O        6.06437000       9.24637000      -7.43460000       0.62696907      -0.30864277       0.01098234
O        3.15608000       8.96757000      -7.34394000      -1.20913951      -0.33081677       0.16270110
O        1.67330000      10.40544000      -5.01813000       0.48764605      -0.56445368      -0.55550053
O        4.99859000      10.26134000      -4.61330000      -1.11046166      -0.50880232       0.34028563
O        1.64477000      10.56013000     -10.00457000      -0.33389877      -2.28063484       0.44119688
O        4.52033000      10.04969000     -10.34138000       0.16418494       0.11857527       0.72574684
Zn       1.56967000       0.37493000      -0.00603000       0.00057006       0.98685307      -1.40912094
Zn       4.70901000       0.37493000      -0.00622000      -0.00404464       0.98196575      -1.41426015
Zn       1.56967000       0.37493000      -5.24059000      -0.00657384       0.99869375      -1.40957573
Zn       4.70901000       0.37493000      -5.24077000       0.00163344       0.99032849      -1.40567938
Zn       3.13933000       1.37281000      -2.62340000       0.00147839      -0.16521086       0.69014576
Zn       6.27867000       1.37281000      -2.62359000      -0.00915820      -0.21610268       0.66657831
Zn       3.13933000       1.37281000      -7.85796000      -0.00718535      -0.18042975       0.71018014
Zn       6.27867000       1.37281000      -7.85814000       0.00223245      -0.17087048       0.71740136
Zn       0.00000000       3.36856000      -0.00594000       0.16873897      -0.64286866      -0.26435535
Zn       3.13934000       3.36856000      -0.00613000      -0.13765563      -0.55079660      -0.34504572
Zn       0.00000000       3.36856000      -5.24050000       0.21527762      -0.63486850      -0.27270725
Zn       3.13934000       3.36856000      -5.24068000      -0.13839018      -0.34756331      -0.29380966
Zn       1.56967000       4.36645000      -2.62331000       0.01905512      -0.45245041      -0.12344236
Zn       4.70900000       4.36645000      -2.62350000      -0.07971555      -0.35454974      -0.14093905
Zn       1.56967000       4.36645000      -7.85787000      -0.16345024       0.02797012       0.30334455
Zn       4.70900000       4.36645000      -7.85805000       0.06041073      -1.45804670      -0.16829901
Zn       1.68752000       6.37891000     -10.43298000      -0.64971696      -0.98629312      -0.89189214
Zn       4.90451000       6.11318000      -0.18753000       0.20213241       0.91901885       0.73292980
Zn       1.91110000       6.42488000      -5.15121000      -0.08857002      -0.79976721      -0.39659865
Zn       5.30325000       6.17088000      -5.28729000      -2.40859645      -0.45950190      -0.72151702
Zn       3.05267000       7.16650000      -2.74388000      -1.73967867       0.47988778      -1.10939291
Zn       6.07465000       7.28688000      -2.74224000       0.94400644      -0.47237488       1.36503923
Zn       2.95862000       6.97774000      -8.04783000       0.87240659       0.49144549       0.30991845
Zn       5.98369000       7.28130000      -8.01316000       0.98936237       0.27711798       1.55370920
Zn       0.00821000       9.49362000      -0.19123000       1.08879210       0.20294483      -0.04430065
Zn       2.88087000       8.98408000      -0.28982000      -0.05359319       1.99744380      -0.13843703
Zn       0.10269000       9.18616000      -5.43650000       0.14384575       1.15392341      -0.11810826
Zn       3.37406000       9.37317000      -5.42090000       0.39556453       0.09784011       0.50275353
Zn       1.93986000      10.24328000      -3.22890000      -0.47681632      -1.54156432       1.22557797
Zn       4.90249000       9.72459000      -2.74961000       1.39321478       0.57701122      -0.84191054
Zn       1.54454000       9.70421000      -8.22459000      -0.54132731       0.73127562      -0.41845851
Zn       4.40255000       9.68944000      -8.48460000       1.28692183       0.75431786      -0.88051871
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.09679842 magmom=0.0002426 free_energy=-276.0970631 stress="-0.006012643840221489 0.0017588498754855882 0.001985255838031013 0.0017588498754855882 0.017393375741611622 -0.002555935367447349 0.001985255838031013 -0.002555935367447349 0.0017521435362090638" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00651404       0.03269365       0.73309229
O        4.70901000       0.37493000      -1.99708000      -0.00637642       0.04381110       0.73239745
O        1.56967000       0.37493000      -7.23145000       0.01141713       0.01518673       0.71985802
O        4.70901000       0.37493000      -7.23163000      -0.01870302       0.01660632       0.71920213
O        3.13933000       1.37281000      -4.61426000       0.02173348      -0.10443330       0.12241610
O        6.27867000       1.37281000      -4.61445000       0.00518612      -0.15143885       0.13062920
O        3.13933000       1.37281000      -9.84882000       0.00013445      -0.05592961       0.08581601
O        6.27867000       1.37281000      -9.84900000       0.01467519      -0.10103477       0.07651798
O        0.00000000       3.36856000      -1.99680000       0.00465007      -0.41681651       0.09997487
O        3.13934000       3.36856000      -1.99698000      -0.03915892      -0.33912395       0.07121260
O        0.00000000       3.36856000      -7.23136000      -0.09695123      -0.80025555      -0.01279996
O        3.13934000       3.36856000      -7.23154000      -0.10175535      -0.47935504      -0.06290975
O        1.56967000       4.36645000      -4.61417000       0.18101736       0.71243799       0.07253230
O        4.70900000       4.36645000      -4.61435000       0.38827432      -0.01117955       0.08694103
O        1.56967000       4.36645000      -9.84873000      -0.01149242       0.20995704      -0.10179202
O        4.70900000       4.36645000      -9.84891000       0.30805168       0.03272941      -0.12996828
O        1.45150000       6.34092000      -2.02063000       1.49209876      -1.20460879       0.45128642
O        4.68054000       6.20759000      -2.02179000      -0.31897390       0.38658237      -0.21744881
O        1.23498000       6.14584000      -7.23762000       1.00141920       1.26897632       0.76881704
O        4.64795000       6.17462000      -7.23986000      -0.44193986      -0.11767888       0.87835163
O        3.64042000       7.18497000      -4.74976000      -1.15038894       0.72129525       0.44364680
O        0.25419000       7.45281000      -4.45799000       0.55774400      -0.41824371      -1.64710548
O        3.38716000       7.05141000      -9.82078000      -0.91667064       1.17457159      -1.47258184
O        0.10580000       7.59296000      -9.89891000       0.25434137      -1.36064948      -0.11984156
O        0.55616000       9.16654000      -2.10993000      -1.47173239       0.43668497      -0.69354222
O        3.15483000       9.09425000      -2.10783000       0.52525271      -0.46958647      -0.33982161
O        6.19190000       9.41405000      -7.32418000      -0.33302296      -0.92869223      -1.52131042
O        3.30798000       8.78344000      -7.31954000      -1.22728360       0.34781913      -1.30246608
O        1.76575000      10.32901000      -5.01740000       0.07184927       0.12494733       0.05979160
O        5.03528000      10.27656000      -4.45459000      -0.92862244      -0.53904544      -1.60024974
O        1.64065000      10.34439000      -9.94357000       0.21534974       1.37222836      -0.52254759
O        4.60973000      10.20959000     -10.38904000      -0.20570905      -0.67224968       1.13593175
Zn       1.56967000       0.37493000      -0.00603000      -0.01270870       0.97892348      -1.39964876
Zn       4.70901000       0.37493000      -0.00622000       0.00986381       0.98602982      -1.39897700
Zn       1.56967000       0.37493000      -5.24059000      -0.01355031       0.99343897      -1.41433999
Zn       4.70901000       0.37493000      -5.24077000       0.00967383       0.98818053      -1.41411345
Zn       3.13933000       1.37281000      -2.62340000      -0.00693164      -0.24078642       0.65237604
Zn       6.27867000       1.37281000      -2.62359000       0.00227593      -0.21924631       0.65090278
Zn       3.13933000       1.37281000      -7.85796000      -0.00249040      -0.20404246       0.71615140
Zn       6.27867000       1.37281000      -7.85814000      -0.00688498      -0.11954914       0.73896760
Zn       0.00000000       3.36856000      -0.00594000      -0.03683896      -0.65938427      -0.23925631
Zn       3.13934000       3.36856000      -0.00613000       0.07156709      -0.54837119      -0.26824340
Zn       0.00000000       3.36856000      -5.24050000       0.17739545      -0.59127984      -0.32369907
Zn       3.13934000       3.36856000      -5.24068000      -0.10496845      -0.30307029      -0.27208076
Zn       1.56967000       4.36645000      -2.62331000      -0.09992990       0.18782285      -0.05158064
Zn       4.70900000       4.36645000      -2.62350000       0.01242893      -0.64749288      -0.21999995
Zn       1.56967000       4.36645000      -7.85787000      -0.16842028      -0.89969872       0.17732794
Zn       4.70900000       4.36645000      -7.85805000       0.19993886      -0.75430061      -0.01550700
Zn       1.69967000       6.26067000      -0.01873000      -0.62734039       0.32131362      -0.38978158
Zn       4.96890000       6.21219000      -0.13087000       0.16500887       0.39133458       0.86686773
Zn       1.88746000       6.51061000      -5.13837000      -0.57417149      -0.96039269      -0.84656263
Zn       5.29289000       6.17069000      -5.23425000      -1.14390465       0.05732808      -0.56563262
Zn       3.09144000       7.11280000      -2.84962000       0.02816011       0.61019981       0.47897985
Zn       6.17084000       7.26590000      -2.58531000       0.40859807       1.16847979       0.18621626
Zn       2.93133000       6.77456000      -8.05280000      -0.07872290       0.75589884       1.93985160
Zn       5.97738000       7.22792000      -7.98699000       1.12877437       1.19244444      -0.45893456
Zn       0.12850000       9.54331000      -0.28061000      -1.60796233      -0.11780383       0.04817656
Zn       2.76103000       9.08095000      -0.20298000       2.44210894      -0.50812225      -0.81809431
Zn       0.15548000       9.26333000      -5.47643000      -0.52595333       0.77647519       1.48330297
Zn       3.30692000       9.34256000      -5.51904000       1.58315365       0.21293902       1.08169952
Zn       1.99821000      10.21862000      -3.19743000      -0.94861112      -1.09549759       0.53545795
Zn       4.85675000       9.71776000      -2.73963000       0.90109984      -0.10211710       0.70770704
Zn       1.52507000       9.71995000      -8.29043000      -0.21037590      -0.62412806       2.58610818
Zn       4.39545000       9.69969000      -8.55715000       1.23879021       0.24826893      -0.39767126
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.42884162 magmom=0.0004083 free_energy=-276.42896453 stress="-0.013331042815576205 0.001945418020420037 -4.5040028086271775e-05 0.001945418020420037 0.017677158081272133 -0.002859050962629051 -4.5040028086271775e-05 -0.002859050962629051 0.002711197413323284" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.01207820       0.01525789       0.73942990
O        4.70901000       0.37493000      -1.99708000      -0.00802728       0.03290344       0.73839198
O        1.56967000       0.37493000      -7.23145000       0.01116256       0.03030554       0.71031828
O        4.70901000       0.37493000      -7.23163000      -0.01908937       0.04020872       0.70742089
O        3.13933000       1.37281000      -4.61426000       0.02550872      -0.13100600       0.10157557
O        6.27867000       1.37281000      -4.61445000      -0.00462860      -0.16771691       0.10239506
O        3.13933000       1.37281000      -9.84882000      -0.00410629      -0.04725317       0.10655723
O        6.27867000       1.37281000      -9.84900000       0.01493468      -0.10638946       0.10294572
O        0.00000000       3.36856000      -1.99680000       0.15668961      -0.58524308       0.13943543
O        3.13934000       3.36856000      -1.99698000       0.03604547      -0.37279260       0.09844466
O        0.00000000       3.36856000      -7.23136000      -0.04848228      -0.57143573      -0.06397204
O        3.13934000       3.36856000      -7.23154000      -0.18881904      -0.37951644      -0.08631120
O        1.56967000       4.36645000      -4.61417000       0.19291411       0.59295882       0.00540054
O        4.70900000       4.36645000      -4.61435000       0.23551640      -0.17328957       0.24650653
O        1.56967000       4.36645000      -9.84873000      -0.12016779      -0.39600726       0.25348678
O        4.70900000       4.36645000      -9.84891000       0.30079898       0.45662173       0.11431231
O        1.62998000       6.28059000      -1.95962000       0.53913946      -0.21152381      -1.56184489
O        4.93176000       6.15696000      -1.98171000      -1.71129787       0.51193805      -0.29091360
O        1.20425000       6.26696000      -7.22357000       0.66554249      -0.85786170       0.44455044
O        4.53543000       6.21536000      -6.99470000       0.84891320      -0.49750839      -2.12922244
O        3.52070000       7.26971000      -4.76568000       0.19821768       0.41858996       0.35355551
O        0.35357000       7.43886000      -4.68395000      -1.97539987       0.50559612       1.11923775
O        3.21148000       7.08523000      -9.86432000       0.64665849       0.56165685      -0.24412889
O        0.16546000       7.54207000     -10.12976000       0.29860102      -0.30491077       1.04840709
O        0.30877000       9.32889000      -2.24073000       1.16636282      -0.48356827      -0.06797378
O        3.12684000       9.11555000      -2.03957000       0.76779466      -0.67045216      -0.64977641
O        6.20192000       9.35160000      -7.45718000      -1.90206003      -1.17753619       0.66838160
O        3.15386000       8.70464000      -7.52002000      -0.06974311       1.52194363       0.17499411
O        1.84463000      10.29394000      -5.00597000      -0.87561524       0.45428350       0.71368766
O        4.83712000      10.15091000      -4.59466000      -0.01109007      -0.43776526      -0.03261886
O        1.63475000      10.39240000      -9.93981000      -0.21107416       1.04915148      -0.00886970
O        4.66838000      10.25020000     -10.27022000       0.19515315       0.16077509      -2.23815539
Zn       1.56967000       0.37493000      -0.00603000      -0.01629193       0.97492684      -1.41741251
Zn       4.70901000       0.37493000      -0.00622000       0.01212023       0.98263302      -1.41503150
Zn       1.56967000       0.37493000      -5.24059000      -0.01244165       1.00022972      -1.39051693
Zn       4.70901000       0.37493000      -5.24077000       0.00809917       0.99149209      -1.38763048
Zn       3.13933000       1.37281000      -2.62340000      -0.00769997      -0.21723470       0.66095086
Zn       6.27867000       1.37281000      -2.62359000       0.00959455      -0.16595895       0.67296955
Zn       3.13933000       1.37281000      -7.85796000      -0.00663331      -0.25623716       0.68807021
Zn       6.27867000       1.37281000      -7.85814000      -0.00519929      -0.17943092       0.70416778
Zn       0.00000000       3.36856000      -0.00594000      -0.14180042      -0.65183073      -0.31646140
Zn       3.13934000       3.36856000      -0.00613000       0.16973814      -0.53174560      -0.31096535
Zn       0.00000000       3.36856000      -5.24050000       0.21141635      -0.50863916      -0.21094785
Zn       3.13934000       3.36856000      -5.24068000      -0.14188621      -0.26499711      -0.16432400
Zn       1.56967000       4.36645000      -2.62331000      -0.12639819      -0.08875479      -0.24364756
Zn       4.70900000       4.36645000      -2.62350000      -0.02226398      -0.61718121      -0.13127408
Zn       1.56967000       4.36645000      -7.85787000      -0.43684383      -0.36800178       0.38004764
Zn       4.70900000       4.36645000      -7.85805000       0.18769928       0.00227143       0.20279949
Zn       1.67605000       6.15814000      -0.09048000      -0.14008577       0.66149363       0.80232100
Zn       5.03234000       6.33059000      -0.02902000      -1.68394432      -0.48497958       0.34581274
Zn       1.83967000       6.53118000      -5.17936000       0.39244110      -1.80206706      -1.28100051
Zn       5.21091000       6.17474000      -5.21015000      -0.34409448       0.71105811       0.63878212
Zn       3.11109000       7.10264000      -2.93629000       0.60481025       0.30822857       1.45792217
Zn       0.02170000       7.30902000      -2.41233000       1.24187391       1.08537419      -1.35171024
Zn       2.91093000       6.62368000      -7.96609000       0.74484495       1.92360963      -0.20240939
Zn       6.02333000       7.24006000      -7.96548000      -0.35186957       1.04574780      -0.21894946
Zn       0.16777000       9.58755000      -0.35752000      -1.32663144       0.09569075       1.01002259
Zn       2.78266000       9.14813000      -0.16216000       2.28656445      -0.95318867      -0.07216177
Zn       0.17840000       9.38391000      -5.44978000      -0.74849551       0.24238790       0.23086796
Zn       3.33550000       9.31628000      -5.56608000       1.33587687      -0.59923761      -0.51451116
Zn       2.00101000      10.13059000      -3.13755000      -0.95357140      -0.33058337      -0.84303494
Zn       4.86471000       9.71282000      -2.71008000      -1.40893920       0.57599357      -1.26840157
Zn       1.50814000       9.70934000      -8.23674000       1.39297173      -0.20066935       0.56026572
Zn       4.45972000       9.71919000      -8.63509000       0.11460877      -1.16081354       3.06974300
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-275.70060724 magmom=-6.62e-05 free_energy=-275.70083105 stress="-0.01615290305327117 -0.0009182533941017048 -0.0019911489586005074 -0.0009182533941017048 0.014039104576852904 -0.0036388535160929497 -0.0019911489586005074 -0.0036388535160929497 0.009902197800188996" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00234110       0.01591589       0.74483442
O        4.70901000       0.37493000      -1.99708000       0.00784725       0.00612613       0.74657462
O        1.56967000       0.37493000      -7.23145000       0.01214031       0.04057392       0.70712096
O        4.70901000       0.37493000      -7.23163000      -0.01690234       0.06086713       0.70360145
O        3.13933000       1.37281000      -4.61426000       0.03049112      -0.12761544       0.07677093
O        6.27867000       1.37281000      -4.61445000      -0.01303177      -0.14242449       0.09385856
O        3.13933000       1.37281000      -9.84882000      -0.01227731      -0.05333267       0.13295664
O        6.27867000       1.37281000      -9.84900000       0.02400357      -0.07619095       0.11247976
O        0.00000000       3.36856000      -1.99680000       0.16621523      -0.52954035       0.13712318
O        3.13934000       3.36856000      -1.99698000       0.16455138      -0.70201355       0.14967112
O        0.00000000       3.36856000      -7.23136000       0.03534448      -0.50736951      -0.11276710
O        3.13934000       3.36856000      -7.23154000      -0.20972910      -0.36392126      -0.09704879
O        1.56967000       4.36645000      -4.61417000       0.15920145       0.49510734      -0.26712100
O        4.70900000       4.36645000      -4.61435000       0.08423340       0.01733559       0.04141752
O        1.56967000       4.36645000      -9.84873000      -0.04174211      -0.62402816       0.50835636
O        4.70900000       4.36645000      -9.84891000       0.23730187       0.66130312       0.10026193
O        1.92062000       6.13474000      -2.10902000      -2.49670613       0.58621451       1.14464324
O        4.85335000       6.25347000      -2.00763000       0.65920266       0.66134140       0.02007062
O        1.29173000       6.25448000      -7.12047000      -0.87309056      -0.58821527      -1.05757826
O        4.60809000       6.16301000      -7.13351000       0.74858945       0.34415502      -0.50697667
O        3.38661000       7.44547000      -4.75066000      -0.06477871      -0.94886972      -1.21830479
O        0.14421000       7.48432000      -4.72623000       0.86501311      -0.20056661       0.65395851
O        3.15730000       7.25019000     -10.01168000       0.70945563      -0.62028075       1.05247412
O        0.30035000       7.41461000     -10.14396000      -0.28201469       0.71732201       0.72013900
O        0.31377000       9.39514000      -2.38620000      -0.07119281      -0.63763323       1.47122028
O        3.24032000       8.99684000      -2.09964000      -1.14901267       0.01606572       0.26002938
O        5.91829000       9.07505000      -7.50564000       1.80488953       1.68873910       1.01253732
O        3.01369000       8.90050000      -7.68247000       2.26358559      -1.03001454       2.03718209
O        1.76420000      10.35624000      -4.88923000       0.54054713      -0.07496644      -1.27610083
O        4.71942000       9.99333000      -4.72908000       1.83548336       1.49261065       1.83502627
O        1.58031000      10.66411000      -9.94201000       0.20264074      -2.21962266       0.38003202
O        4.71359000      10.26967000     -10.45031000      -1.20538587      -0.53154405       1.11386452
Zn       1.56967000       0.37493000      -0.00603000      -0.00729415       0.96266859      -1.43394253
Zn       4.70901000       0.37493000      -0.00622000       0.00494395       0.97631922      -1.43577832
Zn       1.56967000       0.37493000      -5.24059000      -0.00523490       1.00058415      -1.38297429
Zn       4.70901000       0.37493000      -5.24077000       0.00380676       0.98677592      -1.37689171
Zn       3.13933000       1.37281000      -2.62340000      -0.00108360      -0.13924008       0.70083702
Zn       6.27867000       1.37281000      -2.62359000       0.00902341      -0.17642468       0.68431634
Zn       3.13933000       1.37281000      -7.85796000      -0.00422912      -0.29212713       0.67599688
Zn       6.27867000       1.37281000      -7.85814000      -0.00290015      -0.20317106       0.70076599
Zn       0.00000000       3.36856000      -0.00594000      -0.29446388      -0.67085325      -0.36910509
Zn       3.13934000       3.36856000      -0.00613000       0.30875647      -0.58350631      -0.44661777
Zn       0.00000000       3.36856000      -5.24050000       0.25774712      -0.44900074      -0.18475537
Zn       3.13934000       3.36856000      -5.24068000      -0.19516176      -0.33339441      -0.09331558
Zn       1.56967000       4.36645000      -2.62331000      -0.31313471      -1.06949501      -0.59445146
Zn       4.70900000       4.36645000      -2.62350000       0.04876724       0.21603523       0.30755226
Zn       1.56967000       4.36645000      -7.85787000      -0.50933717      -0.67616756       0.36124541
Zn       4.70900000       4.36645000      -7.85805000       0.33658784      -0.77496305      -0.12629823
Zn       1.64633000       6.09023000      -0.13770000       0.95678357       1.00907542      -0.24081464
Zn       5.00169000       6.42814000     -10.37273000      -2.13066463      -0.79520530      -1.02361736
Zn       1.79255000       6.46427000      -5.28036000      -0.73276493      -0.21029122       1.15686350
Zn       5.09501000       6.21571000      -5.16017000      -0.76465062       0.53034743       0.04026297
Zn       3.17705000       7.11527000      -2.94714000       1.97042924       0.84102161       0.85687731
Zn       0.21377000       7.41089000      -2.30855000      -0.20302734      -1.05322953      -1.18177429
Zn       2.93095000       6.57495000      -7.87542000       1.12233251       2.45209695      -1.61966727
Zn       6.06392000       7.30161000      -7.95706000       0.35458373      -1.55152576      -0.15046022
Zn       0.13911000       9.64111000      -0.38612000       1.04210408       0.45488646       0.69701693
Zn       2.93930000       9.16767000      -0.13420000       0.12627460       0.75107555       0.02235960
Zn       0.15753000       9.52390000      -5.39919000      -0.55986837      -0.62952257       0.11208861
Zn       3.41386000       9.24903000      -5.65075000      -2.17099433      -0.41106378      -1.20803277
Zn       1.95229000      10.01225000      -3.11020000       0.47693725      -0.07142547      -0.25680540
Zn       4.79431000       9.73672000      -2.74074000       0.06967270       0.64513424      -1.73463939
Zn       1.52575000       9.69241000      -8.13795000      -2.96365024       1.70900888      -1.76579243
Zn       4.54124000       9.69413000      -8.59494000      -0.34750487       0.73004938      -1.11075609
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.40473302 magmom=8.33e-05 free_energy=-276.40484716 stress="-0.012658902992775466 0.00014634208048980665 -0.00018600004277381104 0.00014634208048980665 0.011492864663576048 -0.003091057824528206 -0.00018600004277381104 -0.003091057824528206 0.0055899018520992275" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00735168       0.04207434       0.72235853
O        4.70901000       0.37493000      -1.99708000       0.00050288       0.03302923       0.72656318
O        1.56967000       0.37493000      -7.23145000       0.02109728       0.02374885       0.72498253
O        4.70901000       0.37493000      -7.23163000      -0.02518498       0.02585935       0.72288424
O        3.13933000       1.37281000      -4.61426000       0.02505745      -0.10238088       0.10300102
O        6.27867000       1.37281000      -4.61445000      -0.01453276      -0.12079252       0.12242023
O        3.13933000       1.37281000      -9.84882000      -0.01649696      -0.10582804       0.10772492
O        6.27867000       1.37281000      -9.84900000       0.02734237      -0.12024878       0.08381238
O        0.00000000       3.36856000      -1.99680000       0.02503841      -0.40049815       0.04632271
O        3.13934000       3.36856000      -1.99698000       0.16193945      -0.42398513       0.04688702
O        0.00000000       3.36856000      -7.23136000      -0.03760577      -0.78807889       0.01116618
O        3.13934000       3.36856000      -7.23154000      -0.08023790      -0.37704897      -0.01986062
O        1.56967000       4.36645000      -4.61417000       0.15488904       0.46006435      -0.21038904
O        4.70900000       4.36645000      -4.61435000      -0.00411403       0.40541134       0.01642087
O        1.56967000       4.36645000      -9.84873000       0.08229016      -0.58075798       0.25324014
O        4.70900000       4.36645000      -9.84891000       0.13498487       0.51558035      -0.22909330
O        1.76331000       6.17639000      -2.11201000       0.64153053       0.49001854      -0.08336987
O        4.88829000       6.47477000      -2.02520000       0.65972317      -1.15589354       0.42213571
O        1.26061000       6.12976000      -7.21837000       1.07307218       0.89881719      -0.18099856
O        4.79398000       6.18053000      -7.40851000      -1.55093903       0.05272304       1.40458026
O        3.26118000       7.41653000      -4.93145000       0.27905019      -1.06147936       0.87531182
O        0.06517000       7.49837000      -4.61027000       1.02746209      -0.54349663      -0.08380865
O        3.23746000       7.30035000      -9.92463000      -1.16369659      -0.30148919       0.88137945
O        0.36282000       7.43304000      -9.98704000      -1.15514010      -0.15489639       0.18682362
O        0.36608000       9.32439000      -2.19703000      -1.34352491       0.84388424      -0.21401543
O        3.17034000       8.90531000      -2.11593000       0.17527452       0.93759097       0.71325279
O        5.97120000       9.12402000      -7.34331000       1.13724241       0.97854921      -0.02607566
O        3.17753000       8.98463000      -7.51281000      -1.23612948      -0.25144850      -2.58121126
O        1.79822000      10.39997000      -4.98025000       0.76682375      -0.64389354       0.42672043
O        4.83259000      10.11051000      -4.56788000      -1.71856828       0.78802756      -2.17759933
O        1.57724000      10.49902000      -9.86175000       0.58807840      -0.83350856       0.14856203
O        4.59546000      10.20982000     -10.45538000       2.04612987       1.02946182       1.13705823
Zn       1.56967000       0.37493000      -0.00603000      -0.00920461       0.98015089      -1.39803231
Zn       4.70901000       0.37493000      -0.00622000       0.00739430       0.99500259      -1.40276301
Zn       1.56967000       0.37493000      -5.24059000      -0.00893898       0.99539489      -1.41127787
Zn       4.70901000       0.37493000      -5.24077000       0.00802780       0.98040669      -1.40842604
Zn       3.13933000       1.37281000      -2.62340000       0.00266853      -0.21778388       0.67517027
Zn       6.27867000       1.37281000      -2.62359000       0.00187655      -0.21340811       0.67142699
Zn       3.13933000       1.37281000      -7.85796000       0.00435846      -0.26046629       0.67526022
Zn       6.27867000       1.37281000      -7.85814000      -0.00907492      -0.11358814       0.72203413
Zn       0.00000000       3.36856000      -0.00594000      -0.31954176      -0.52685374      -0.23587676
Zn       3.13934000       3.36856000      -0.00613000       0.32769558      -0.54006534      -0.26334299
Zn       0.00000000       3.36856000      -5.24050000       0.22484351      -0.44160154      -0.33916547
Zn       3.13934000       3.36856000      -5.24068000      -0.18803659      -0.43467368      -0.18633306
Zn       1.56967000       4.36645000      -2.62331000      -0.23516035      -0.89903716      -0.56872633
Zn       4.70900000       4.36645000      -2.62350000       0.20480731       0.74024684       0.47381843
Zn       1.56967000       4.36645000      -7.85787000      -0.29757340      -1.27174551      -0.06594532
Zn       4.70900000       4.36645000      -7.85805000       0.32093045      -1.41123964      -0.23674150
Zn       1.66255000       6.08050000      -0.18593000       0.54605800       1.41414846       0.81150846
Zn       4.86308000       6.47887000     -10.30244000       0.95402575      -0.69103597      -1.36135278
Zn       1.70568000       6.37404000      -5.32922000      -1.50111173      -0.05817865       1.06567082
Zn       4.94346000       6.28757000      -5.10335000       0.13983824       0.32689475      -0.37302473
Zn       3.33269000       7.15869000      -2.90669000       0.04760242      -0.52242389      -0.22057474
Zn       0.39514000       7.45561000      -2.27536000      -1.70376759      -0.93719399      -1.39394755
Zn       3.01002000       6.66385000      -7.86871000       0.00049760       1.78899751      -0.89554253
Zn       6.12847000       7.29848000      -7.96353000       1.43429697       0.49584102      -0.86859410
Zn       0.14954000       9.71593000      -0.37019000       0.02072150       0.09000232       1.13657502
Zn       3.09881000       9.21286000      -0.10427000      -2.54554311      -1.01415054      -0.44642138
Zn       0.11724000       9.62573000      -5.34855000       0.84732383      -1.02975627      -0.34998020
Zn       3.40876000       9.17495000      -5.77286000       0.27300420       1.78163608       3.62677168
Zn       1.92569000       9.89633000      -3.12013000      -0.32292478       0.68614199      -1.91206583
Zn       4.69759000       9.79352000      -2.85655000       0.80273001      -0.59847797       1.79475708
Zn       1.43294000       9.74187000      -8.11669000       0.13298211      -0.05059351      -0.19455071
Zn       4.60988000       9.69789000      -8.59019000       0.15048479       0.39829448      -0.19749449
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.99103938 magmom=0.0002282 free_energy=-276.99122538 stress="-0.015033931388895723 0.0035427225290341727 0.0012435342421893366 0.0035427225290341727 0.01638813502776585 -0.001365935435325009 0.0012435342421893366 -0.001365935435325009 -7.947151914900792e-05" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.01106390       0.04645673       0.71245531
O        4.70901000       0.37493000      -1.99708000      -0.00133113       0.04340880       0.71559659
O        1.56967000       0.37493000      -7.23145000       0.01374273       0.00782968       0.73441645
O        4.70901000       0.37493000      -7.23163000      -0.01293133       0.00489069       0.73398432
O        3.13933000       1.37281000      -4.61426000       0.01265492      -0.10027385       0.12656710
O        6.27867000       1.37281000      -4.61445000      -0.00599976      -0.13535804       0.13108055
O        3.13933000       1.37281000      -9.84882000      -0.01148994      -0.14316736       0.08478343
O        6.27867000       1.37281000      -9.84900000       0.02021954      -0.15123476       0.07942142
O        0.00000000       3.36856000      -1.99680000       0.06114450      -0.33551915      -0.01286571
O        3.13934000       3.36856000      -1.99698000       0.14444771      -0.26680222      -0.01559841
O        0.00000000       3.36856000      -7.23136000      -0.01059370      -0.70425985       0.07212701
O        3.13934000       3.36856000      -7.23154000      -0.05303217      -0.45302400       0.04709836
O        1.56967000       4.36645000      -4.61417000       0.01937841       0.17628052      -0.07087585
O        4.70900000       4.36645000      -4.61435000       0.08282118       0.50562124       0.17496165
O        1.56967000       4.36645000      -9.84873000       0.04352529      -0.11865391      -0.15193402
O        4.70900000       4.36645000      -9.84891000       0.02984983       0.48672864      -0.24850346
O        1.78115000       6.24162000      -2.08921000       1.72801563      -0.52004017      -0.23004289
O        5.03496000       6.47154000      -1.95788000      -0.62809520      -0.92018128       0.22695013
O        1.41266000       6.18643000      -7.35215000       0.06831624       0.41615295       1.34214108
O        4.74797000       6.23710000      -7.38295000       0.87633486      -0.00968145       1.46136796
O        3.18655000       7.21085000      -4.94762000      -0.35429434       1.44713096       1.18676985
O        0.19069000       7.41303000      -4.50110000      -0.79474849       0.18755400      -0.10688754
O        3.12021000       7.27166000      -9.71421000      -0.08057110       0.16341900      -2.65207519
O        0.18513000       7.43760000      -9.83815000      -0.18172286      -0.17150652      -1.80569535
O        0.10866000       9.36878000      -2.09846000       0.56073810       0.33827478      -1.61704057
O        3.10762000       8.98659000      -2.01040000       0.33162806       0.22022516      -0.88227243
O        6.21035000       9.39522000      -7.16185000      -2.46499289      -1.13799703      -0.58153756
O        3.18042000       8.99669000      -7.67467000      -0.16475811       0.16287454       1.18396926
O        1.95991000      10.31611000      -5.00708000      -1.30127326      -0.28574697       0.44118790
O        4.64902000      10.37216000      -4.73401000       0.74851974      -0.78953078       0.50570506
O        1.71593000      10.16563000      -9.81627000       0.21039146       1.23511128      -1.04037624
O        4.76232000      10.32675000     -10.25441000      -0.78729068       0.75425563      -0.90522275
Zn       1.56967000       0.37493000      -0.00603000      -0.00522333       0.99996626      -1.37465837
Zn       4.70901000       0.37493000      -0.00622000       0.00574223       1.00993632      -1.37848621
Zn       1.56967000       0.37493000      -5.24059000      -0.00819746       0.99624883      -1.42172630
Zn       4.70901000       0.37493000      -5.24077000       0.00937357       0.98990154      -1.42013390
Zn       3.13933000       1.37281000      -2.62340000       0.00581404      -0.25890383       0.65532412
Zn       6.27867000       1.37281000      -2.62359000       0.00194501      -0.22312595       0.66044306
Zn       3.13933000       1.37281000      -7.85796000       0.00441218      -0.18852034       0.68577122
Zn       6.27867000       1.37281000      -7.85814000      -0.00510685      -0.11443958       0.71051281
Zn       0.00000000       3.36856000      -0.00594000      -0.22841262      -0.38023045      -0.15445031
Zn       3.13934000       3.36856000      -0.00613000       0.24692028      -0.46833601      -0.12485111
Zn       0.00000000       3.36856000      -5.24050000       0.06837450      -0.45616554      -0.33775514
Zn       3.13934000       3.36856000      -5.24068000      -0.06302224      -0.41525335      -0.28455442
Zn       1.56967000       4.36645000      -2.62331000      -0.17507688      -0.36084956      -0.32608048
Zn       4.70900000       4.36645000      -2.62350000       0.30301780       0.48260591       0.34343333
Zn       1.56967000       4.36645000      -7.85787000      -0.18699760      -0.97711154      -0.11723471
Zn       4.70900000       4.36645000      -7.85805000       0.23782830      -0.48940538      -0.05464046
Zn       1.70971000       6.14523000      -0.18800000      -0.21318311       0.86228148       1.56194089
Zn       4.76548000       6.48977000     -10.30886000       0.79493784      -0.65732653      -0.94012624
Zn       1.54365000       6.28085000      -5.31726000      -0.61902515      -0.31575083      -0.02016023
Zn       4.81129000       6.36839000      -5.07155000       2.13614638      -0.73390487      -0.85413883
Zn       3.49511000       7.18167000      -2.87154000      -0.64069688      -0.33104931       0.14888165
Zn       0.46333000       7.47340000      -2.32403000      -2.03604506       0.39627264      -1.34653008
Zn       3.08610000       6.85243000      -7.90797000      -0.40195173       1.24386854       0.85060171
Zn       6.25487000       7.29520000      -8.00483000      -0.22351369       0.19149066       1.08177591
Zn       0.17268000       9.79490000      -0.28698000       0.51926351      -0.38497856       0.39601050
Zn       3.14456000       9.21925000      -0.09333000       0.11049464      -0.66431845       0.13311640
Zn       0.11480000       9.67255000      -5.30598000      -0.03138523      -0.03578658       0.94511113
Zn       3.40517000       9.18461000      -5.74437000      -0.03226218       0.30166938       0.22155532
Zn       1.89166000       9.81913000      -3.22261000      -0.87156531       0.12829387       0.01431466
Zn       4.65683000       9.82525000      -2.90881000       0.57503689       0.11084571      -0.40896302
Zn       1.34211000       9.79662000      -8.10957000       2.39892907       0.09768196      -0.07625690
Zn       4.68048000       9.72387000      -8.58648000       0.21376191      -0.30884371       2.59229854
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.38133054 magmom=-0.0001395 free_energy=-277.38172939 stress="-0.013738044410490504 -0.0002004801005270043 -0.002056105255333907 -0.0002004801005270043 0.01992995694448221 -0.0030152385993423183 -0.002056105255333907 -0.0030152385993423183 0.005712350817745749" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00205364       0.01031081       0.72640855
O        4.70901000       0.37493000      -1.99708000       0.00930648       0.00200583       0.72726527
O        1.56967000       0.37493000      -7.23145000       0.00564851       0.02272850       0.72179479
O        4.70901000       0.37493000      -7.23163000      -0.00507282       0.02969418       0.71917042
O        3.13933000       1.37281000      -4.61426000      -0.00468785      -0.12911744       0.08535586
O        6.27867000       1.37281000      -4.61445000       0.00147789      -0.14800817       0.09113746
O        3.13933000       1.37281000      -9.84882000      -0.00779504      -0.14506549       0.12679862
O        6.27867000       1.37281000      -9.84900000       0.00908737      -0.12513391       0.11814180
O        0.00000000       3.36856000      -1.99680000       0.21838194      -0.44352783       0.01158445
O        3.13934000       3.36856000      -1.99698000       0.20092302      -0.60403816       0.04641725
O        0.00000000       3.36856000      -7.23136000       0.09618535      -0.40915046       0.01929536
O        3.13934000       3.36856000      -7.23154000      -0.06832375      -0.30558511       0.01387448
O        1.56967000       4.36645000      -4.61417000      -0.09441137      -0.25807622      -0.07088225
O        4.70900000       4.36645000      -4.61435000       0.06219461       0.42897868       0.15675180
O        1.56967000       4.36645000      -9.84873000      -0.02820654       0.39028138       0.02994600
O        4.70900000       4.36645000      -9.84891000      -0.07410541       0.62971183       0.20398207
O        2.10968000       6.19519000      -2.09552000      -1.89612050       0.48826290       0.54183225
O        5.07151000       6.28464000      -1.86487000       0.07125731       0.24351802      -0.70647859
O        1.56197000       6.31665000      -7.22547000      -0.50993628      -0.64019874      -0.28930580
O        4.79821000       6.28868000      -7.08754000       0.14191071       0.16578972      -1.08490312
O        3.08807000       7.28107000      -4.72898000       0.32164666       0.68686118      -0.21492955
O        0.15153000       7.37443000      -4.42471000      -0.85379460       0.42640989      -0.25095324
O        3.01302000       7.29395000      -9.91093000       2.14044531       1.00681035       1.00926816
O        6.27679000       7.42288000      -9.97924000       1.20916600       0.51315899       0.71674538
O        0.04472000       9.47717000      -2.29290000       1.69749465      -0.28296992       1.11287001
O        3.12221000       9.11826000      -2.06608000       0.20726893      -0.28004997      -0.21212066
O        6.05105000       9.43957000      -7.16695000       1.06334854      -0.88536849      -0.40465047
O        3.11932000       9.04205000      -7.69159000       0.11602199       0.44000485       1.34181090
O        1.86547000      10.20164000      -5.00915000      -0.09941640       0.77805266      -1.30235971
O        4.61750000      10.47254000      -4.85444000       0.92530645      -0.92382489       1.10667333
O        1.80381000      10.15340000      -9.89901000      -0.30691559       1.36329966       0.80471176
O        4.82492000      10.57804000     -10.17591000      -0.83633095      -1.11851641       0.23961251
Zn       1.56967000       0.37493000      -0.00603000       0.00158972       0.98986908      -1.41270004
Zn       4.70901000       0.37493000      -0.00622000      -0.00331525       0.99680227      -1.41433443
Zn       1.56967000       0.37493000      -5.24059000      -0.00491558       0.99428560      -1.39117091
Zn       4.70901000       0.37493000      -5.24077000       0.00407951       0.99652468      -1.38832211
Zn       3.13933000       1.37281000      -2.62340000       0.00908502      -0.14980865       0.71032464
Zn       6.27867000       1.37281000      -2.62359000       0.00312261      -0.17763304       0.69261401
Zn       3.13933000       1.37281000      -7.85796000      -0.00121050      -0.23872777       0.65531427
Zn       6.27867000       1.37281000      -7.85814000       0.00158633      -0.21262111       0.66867759
Zn       0.00000000       3.36856000      -0.00594000      -0.13713443      -0.35662754      -0.28016294
Zn       3.13934000       3.36856000      -0.00613000       0.15468979      -0.45687632      -0.30608314
Zn       0.00000000       3.36856000      -5.24050000      -0.11503609      -0.52336511      -0.19538864
Zn       3.13934000       3.36856000      -5.24068000       0.09305759      -0.35900199      -0.19092238
Zn       1.56967000       4.36645000      -2.62331000      -0.03580703       0.05157748       0.02293511
Zn       4.70900000       4.36645000      -2.62350000       0.15932249       0.34737055       0.29636848
Zn       1.56967000       4.36645000      -7.85787000      -0.09201369      -0.05372363       0.00834040
Zn       4.70900000       4.36645000      -7.85805000       0.11388073       0.28350201       0.17156711
Zn       1.73138000       6.24020000      -0.12482000      -2.17741113      -1.24346065      -0.83799524
Zn       4.72116000       6.45696000     -10.36941000      -0.16514178      -1.28370145      -0.72928346
Zn       1.37135000       6.18435000      -5.30072000       0.95630245       0.60269903       0.65681627
Zn       4.78945000       6.40818000      -5.08742000       0.39193654      -0.44009278      -0.40135006
Zn       3.60816000       7.18309000      -2.83426000      -0.31286135      -0.00542162       0.37222650
Zn       0.41556000       7.50048000      -2.43624000      -0.28859353      -1.32831381      -0.18443832
Zn       3.14875000       7.08631000      -7.91633000       0.89655278       0.05295436       0.16427869
Zn       0.08635000       7.30745000      -8.00407000      -0.81137607      -0.21127510       0.18114930
Zn       0.20852000       9.84604000      -0.19323000      -1.25125522      -0.35774188      -1.52353736
Zn       3.19011000       9.17503000      -0.09173000       1.38721041       0.11340627      -0.61073546
Zn       0.10791000       9.70601000      -5.23014000      -1.65420518      -0.16508205      -0.37143605
Zn       3.40356000       9.21310000      -5.67989000      -0.11491499      -0.37096352      -0.18304236
Zn       1.81563000       9.75579000      -3.29984000      -0.33524253      -0.15834335       2.11666835
Zn       4.63890000       9.85729000      -2.96277000      -0.31386644       0.83048416      -1.13393373
Zn       1.36750000       9.84370000      -8.10217000       0.64355742      -0.00963774       0.13252844
Zn       4.75335000       9.74070000      -8.47481000      -0.71568084       0.91569539      -0.42983761
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.33810691 magmom=0.0001 free_energy=-277.33819373 stress="-0.009961460080494018 0.0003192428870573619 -0.0001529578117783505 0.0003192428870573619 0.020511882980535877 -0.000990636425094938 -0.0001529578117783505 -0.000990636425094938 0.004185421783680543" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00683671       0.01197085       0.72593578
O        4.70901000       0.37493000      -1.99708000       0.00800548       0.01962021       0.72461877
O        1.56967000       0.37493000      -7.23145000       0.00420385       0.03933036       0.72332108
O        4.70901000       0.37493000      -7.23163000      -0.00054330       0.04226820       0.72462084
O        3.13933000       1.37281000      -4.61426000      -0.01864574      -0.07053840       0.08178690
O        6.27867000       1.37281000      -4.61445000       0.01171995      -0.10084547       0.08018623
O        3.13933000       1.37281000      -9.84882000       0.00029732      -0.11254005       0.12545890
O        6.27867000       1.37281000      -9.84900000       0.00426755      -0.09637328       0.12533645
O        0.00000000       3.36856000      -1.99680000       0.27397775      -0.57086373       0.01716471
O        3.13934000       3.36856000      -1.99698000       0.14639376      -0.56550774       0.01442227
O        0.00000000       3.36856000      -7.23136000       0.06696307      -0.37353946       0.04616893
O        3.13934000       3.36856000      -7.23154000       0.01326622      -0.29523936       0.03267714
O        1.56967000       4.36645000      -4.61417000      -0.06979660      -0.40970745       0.21518935
O        4.70900000       4.36645000      -4.61435000      -0.02225189       0.46209739       0.03690111
O        1.56967000       4.36645000      -9.84873000       0.05348861       0.52734001       0.10091196
O        4.70900000       4.36645000      -9.84891000      -0.05629270       0.57670897       0.24426330
O        2.04418000       6.26415000      -2.00991000      -1.19089818       0.09413130      -0.33390311
O        5.10517000       6.16040000      -1.91492000       0.07830671       0.81182926      -0.34448808
O        1.61137000       6.31516000      -7.15690000       0.49396990      -0.25704549      -0.82430200
O        4.89103000       6.35922000      -7.04882000      -0.72719628      -0.38578940      -1.65065165
O        3.04154000       7.50796000      -4.56358000       0.49897283      -0.78794962      -0.79661611
O        6.22681000       7.42954000      -4.42101000       0.85438861       0.10918209      -0.63384815
O        3.23920000       7.41990000      -9.97950000      -0.96227073      -1.22268400       1.59363325
O        0.05056000       7.48716000     -10.02207000       0.41884522      -0.44604172       0.68496398
O        0.24327000       9.51983000      -2.24539000      -1.90708954      -0.58916632       1.33383859
O        3.19753000       9.17486000      -2.15596000       0.24255746      -0.53423119       0.90623384
O        6.09756000       9.25037000      -7.21569000       0.96488743      -0.49495233       0.02427596
O        3.09894000       9.17530000      -7.43854000       0.75172852      -0.01339523      -1.38077151
O        1.76746000      10.24199000      -5.19665000       0.57912843       0.16866360       1.40150688
O        4.73907000      10.39514000      -4.75835000      -1.90246642       1.09775981      -1.15882855
O        1.80327000      10.43167000      -9.84007000       0.10745563      -0.62872066      -0.40049593
O        4.69663000      10.58785000     -10.08971000       0.42939027      -1.25781156      -0.23106653
Zn       1.56967000       0.37493000      -0.00603000       0.00219218       0.97843031      -1.42292050
Zn       4.70901000       0.37493000      -0.00622000      -0.00196749       0.98042032      -1.42171024
Zn       1.56967000       0.37493000      -5.24059000      -0.00366340       0.97358024      -1.39608755
Zn       4.70901000       0.37493000      -5.24077000       0.00601092       0.98385997      -1.39738142
Zn       3.13933000       1.37281000      -2.62340000       0.00846446      -0.16873391       0.72250326
Zn       6.27867000       1.37281000      -2.62359000       0.00653196      -0.16353220       0.71781260
Zn       3.13933000       1.37281000      -7.85796000       0.00240116      -0.24408720       0.65752873
Zn       6.27867000       1.37281000      -7.85814000       0.00226336      -0.23716414       0.66485038
Zn       0.00000000       3.36856000      -0.00594000      -0.04515229      -0.40055084      -0.32894319
Zn       3.13934000       3.36856000      -0.00613000       0.04139879      -0.47353710      -0.31877847
Zn       0.00000000       3.36856000      -5.24050000      -0.24449645      -0.66599714      -0.23737864
Zn       3.13934000       3.36856000      -5.24068000       0.20670792      -0.39618796      -0.25744730
Zn       1.56967000       4.36645000      -2.62331000       0.10412169       0.43957226       0.36723802
Zn       4.70900000       4.36645000      -2.62350000       0.03269144      -0.21852395       0.04096175
Zn       1.56967000       4.36645000      -7.85787000       0.01675327       0.29388726       0.06803708
Zn       4.70900000       4.36645000      -7.85805000       0.08736292       0.56521488       0.31462901
Zn       1.65664000       6.28796000      -0.08920000      -0.59465931       0.28443830       0.15591012
Zn       4.69030000       6.35890000     -10.46572000       1.60186554      -0.84912255      -0.21736825
Zn       1.25871000       6.13054000      -5.25173000       0.92392084       1.78971137       0.40120447
Zn       4.79508000       6.41627000      -5.12147000      -1.42110088      -0.42322263      -0.14308917
Zn       3.68975000       7.18182000      -2.77804000      -1.07766761       0.11505122       0.39257111
Zn       0.35209000       7.45707000      -2.54904000       0.30683942      -0.78797567       0.95151947
Zn       3.24806000       7.30715000      -7.90394000       0.08737361      -1.06606692       0.31690704
Zn       0.14454000       7.31013000      -7.98606000      -0.58711928       0.17113313      -0.17315539
Zn       0.18792000       9.87206000      -0.18311000      -0.44356162       0.07844021      -0.59916773
Zn       3.30344000       9.15566000      -0.12373000      -0.45862375       2.88112504      -0.56504370
Zn       0.02582000       9.72183000      -5.17677000       1.29577482      -1.10378551      -1.75421928
Zn       3.39497000       9.22349000      -5.62135000      -0.23719972       0.13452124       1.61466740
Zn       1.73350000       9.69574000      -3.28889000       1.24738707       0.74514661      -1.27528128
Zn       4.62066000       9.92608000      -3.05979000       0.92754278      -0.05028760       2.03504077
Zn       1.43867000       9.88972000      -8.09273000      -0.15121151       0.29380849       0.17586359
Zn       4.77323000       9.80533000      -8.38811000      -0.79278075       0.79247484      -0.29771725
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.69974646 magmom=-4.85e-05 free_energy=-276.69992516 stress="-0.007713005844405342 -0.00067805175527874 -0.0002293910204584606 -0.00067805175527874 0.01851637283609026 -0.002998246103230119 -0.0002293910204584606 -0.002998246103230119 0.00537656204576169" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.01496757       0.03887765       0.70069753
O        4.70901000       0.37493000      -1.99708000      -0.00821416       0.04824558       0.69978444
O        1.56967000       0.37493000      -7.23145000      -0.00431203       0.00841866       0.75101490
O        4.70901000       0.37493000      -7.23163000       0.00555786      -0.00063840       0.75456020
O        3.13933000       1.37281000      -4.61426000      -0.01828703      -0.01856788       0.13040230
O        6.27867000       1.37281000      -4.61445000       0.00575677      -0.04539494       0.10911369
O        3.13933000       1.37281000      -9.84882000       0.01061277      -0.14727156       0.07879415
O        6.27867000       1.37281000      -9.84900000      -0.00813208      -0.14502654       0.09923878
O        0.00000000       3.36856000      -1.99680000       0.12833820      -0.53384739      -0.05580680
O        3.13934000       3.36856000      -1.99698000       0.13343856      -0.22448239      -0.10251513
O        0.00000000       3.36856000      -7.23136000       0.01115441      -0.50904273       0.13610586
O        3.13934000       3.36856000      -7.23154000       0.13406333      -0.63318985       0.12962835
O        1.56967000       4.36645000      -4.61417000      -0.13472292       0.08778179       0.25810078
O        4.70900000       4.36645000      -4.61435000      -0.02772420       0.81691361      -0.04143639
O        1.56967000       4.36645000      -9.84873000       0.03071457       0.28966570      -0.20994442
O        4.70900000       4.36645000      -9.84891000       0.05083140      -0.02082413      -0.15523601
O        1.70546000       6.34464000      -1.98908000       1.94020873      -1.00807131      -0.37393412
O        5.14147000       6.19508000      -2.04678000      -0.72592336      -0.34473907       0.63217592
O        1.74667000       6.25500000      -7.24682000      -0.34040618       0.27582173       0.82422882
O        4.83789000       6.34135000      -7.34223000       0.11207326      -0.73699343       1.39370212
O        3.11171000       7.56146000      -4.55386000       0.12354037      -1.56743671      -0.03811959
O        6.18063000       7.52869000      -4.55284000       0.56276067      -0.02078470      -0.02612869
O        3.35809000       7.36733000      -9.75444000      -0.47970472      -0.12855262      -2.11127332
O        0.20556000       7.49199000      -9.91040000      -1.31117847       0.06897717      -0.28981539
O        0.14503000       9.43325000      -2.00616000      -0.05616968      -0.49094954      -2.71547846
O        3.30954000       9.11552000      -2.08854000      -0.79381957      -0.09507885      -0.84417126
O        0.10965000       8.99815000      -7.20389000      -1.11193779       2.48982020       0.40386461
O        3.24119000       9.34414000      -7.39908000      -0.23648440      -0.08273806       0.40707583
O        1.77233000      10.34315000      -5.10186000      -0.76455451      -0.18497396       1.20020381
O        4.58383000      10.51259000      -4.85150000       1.32259546       0.59096146       0.58427158
O        1.82991000      10.60671000      -9.83283000      -0.73234628      -1.20878251      -0.23634442
O        4.68840000      10.36421000     -10.05859000       1.74724042       1.58329226       0.04947417
Zn       1.56967000       0.37493000      -0.00603000      -0.00381080       0.99826362      -1.38081712
Zn       4.70901000       0.37493000      -0.00622000       0.00134474       0.99182312      -1.37997328
Zn       1.56967000       0.37493000      -5.24059000      -0.00651055       0.96271393      -1.44015522
Zn       4.70901000       0.37493000      -5.24077000       0.00563898       0.96907894      -1.44308094
Zn       3.13933000       1.37281000      -2.62340000       0.00552666      -0.28224238       0.69153095
Zn       6.27867000       1.37281000      -2.62359000       0.00139960      -0.20138037       0.71447370
Zn       3.13933000       1.37281000      -7.85796000       0.00280005      -0.13287021       0.69699402
Zn       6.27867000       1.37281000      -7.85814000       0.00020619      -0.17957273       0.68035238
Zn       0.00000000       3.36856000      -0.00594000       0.13781475      -0.43580948      -0.18201086
Zn       3.13934000       3.36856000      -0.00613000      -0.15035034      -0.41329748      -0.09320084
Zn       0.00000000       3.36856000      -5.24050000      -0.17478650      -0.74741103      -0.41480999
Zn       3.13934000       3.36856000      -5.24068000       0.12810390      -0.45801469      -0.50604798
Zn       1.56967000       4.36645000      -2.62331000       0.00261380       0.45400208       0.47013605
Zn       4.70900000       4.36645000      -2.62350000       0.06228192      -0.63639509      -0.08964068
Zn       1.56967000       4.36645000      -7.85787000       0.15033697       0.49906692       0.01248892
Zn       4.70900000       4.36645000      -7.85805000      -0.07543026       0.65375499       0.22691259
Zn       1.53503000       6.34081000      -0.04482000       1.15796946      -0.24525831       0.45517187
Zn       4.73499000       6.20878000      -0.10847000       0.57644351       1.00128493       1.14907927
Zn       1.19948000       6.17346000      -5.18069000       1.43585845       1.21752880      -1.17804835
Zn       4.72413000       6.39842000      -5.17403000      -0.96030373      -0.35539629      -1.21778657
Zn       3.71018000       7.19217000      -2.69876000      -2.32850054       0.73432943      -0.23405197
Zn       0.29764000       7.36777000      -2.62174000      -0.15889401       1.24890613       0.05855154
Zn       3.35969000       7.47854000      -7.87098000      -0.78912470      -1.55108106       0.56691372
Zn       0.17537000       7.30838000      -7.97939000       0.21174922      -1.51738475      -0.34835279
Zn       0.13596000       9.90132000      -0.20547000       1.57247642       0.13469723       1.22233755
Zn       3.39189000       9.26497000      -0.18478000      -2.50392294      -0.80876443       0.42125986
Zn       6.25525000       9.68095000      -5.21833000       0.37453654      -0.44306066      -1.52776867
Zn       3.36707000       9.23638000      -5.48571000      -0.94586801      -0.14473874      -0.26408365
Zn       1.69838000       9.66825000      -3.31538000       0.26014969       0.25162862       1.14821510
Zn       4.65522000      10.00264000      -3.06524000       1.01139399       0.08227237       0.79851200
Zn       1.51117000       9.95552000      -8.07744000       0.13147299       0.36023793      -0.76754430
Zn       4.74690000       9.91775000      -8.31177000       1.28744754      -0.15830058       1.01220982
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.08073997 magmom=-0.00054 free_energy=-277.08172886 stress="-0.007086417017076973 0.002168636281975636 0.0016885878528480399 0.002168636281975636 0.021311814706764697 -0.002192801326888517 0.0016885878528480399 -0.002192801326888517 0.007232248255010863" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00944108       0.02138223       0.71799841
O        4.70901000       0.37493000      -1.99708000      -0.00332558       0.02243933       0.71838611
O        1.56967000       0.37493000      -7.23145000      -0.00691777      -0.00072490       0.73558781
O        4.70901000       0.37493000      -7.23163000       0.00968008       0.00347639       0.73652460
O        3.13933000       1.37281000      -4.61426000      -0.01188465      -0.09559469       0.12109799
O        6.27867000       1.37281000      -4.61445000       0.00010598      -0.10951309       0.10688133
O        3.13933000       1.37281000      -9.84882000       0.01115863      -0.12409225       0.08693738
O        6.27867000       1.37281000      -9.84900000      -0.00931041      -0.13493439       0.10391437
O        0.00000000       3.36856000      -1.99680000       0.05635300      -0.55930367       0.02504203
O        3.13934000       3.36856000      -1.99698000       0.18258672      -0.39147585      -0.01325005
O        0.00000000       3.36856000      -7.23136000       0.05130639      -0.45663378       0.04096144
O        3.13934000       3.36856000      -7.23154000       0.10664858      -0.66181671       0.04339532
O        1.56967000       4.36645000      -4.61417000      -0.29756449       0.57520079      -0.03534001
O        4.70900000       4.36645000      -4.61435000       0.03887893       0.69287823      -0.15216375
O        1.56967000       4.36645000      -9.84873000      -0.11108295       0.46304222      -0.11654364
O        4.70900000       4.36645000      -9.84891000       0.11489061      -0.63450614       0.02082427
O        1.71620000       6.24849000      -2.05256000       0.59733503       0.54421152       0.32567073
O        5.03686000       6.19113000      -2.07099000       0.13329247       0.01176896       0.02733727
O        1.82609000       6.25955000      -7.18505000      -0.71555075       0.70753950       0.24103979
O        4.79261000       6.20881000      -7.38722000       0.66441488       1.41743355       1.34928716
O        3.20109000       7.31771000      -4.58367000      -1.27976722       1.17691483       0.01122584
O        6.25980000       7.63266000      -4.70552000      -0.69194015      -0.53480310       0.51609935
O        3.34109000       7.27090000      -9.86257000      -0.48272198       0.70850799      -0.40087980
O        0.09339000       7.50711000      -9.85054000      -0.80185469      -0.01206067      -0.73779268
O        6.26369000       9.24571000      -2.19267000       0.86648326       0.57405339       0.68380460
O        3.26240000       9.05488000      -2.15662000      -0.47189617       1.38471652      -0.01947508
O        0.18866000       9.18671000      -7.17806000      -0.98162701       0.18812974      -1.62665389
O        3.29983000       9.47685000      -7.30083000      -0.77838668      -0.72491208       0.54405492
O        1.63579000      10.45192000      -4.79825000       0.29489721       0.33391259      -2.12921867
O        4.59810000      10.75629000      -4.89216000       0.60326589      -1.80576550       1.29398552
O        1.73986000      10.52851000      -9.89853000       1.52785322      -0.36268131      -0.20404776
O        4.89006000      10.40021000      -9.99641000      -2.25525055       0.62185187       0.45991776
Zn       1.56967000       0.37493000      -0.00603000      -0.00590549       1.00167297      -1.39484791
Zn       4.70901000       0.37493000      -0.00622000       0.00333163       0.99387915      -1.39629212
Zn       1.56967000       0.37493000      -5.24059000      -0.00557036       0.98743471      -1.41979154
Zn       4.70901000       0.37493000      -5.24077000       0.00500171       0.99097717      -1.41955639
Zn       3.13933000       1.37281000      -2.62340000       0.00717797      -0.21972157       0.68721087
Zn       6.27867000       1.37281000      -2.62359000      -0.00112094      -0.17678963       0.69801352
Zn       3.13933000       1.37281000      -7.85796000      -0.00120013      -0.12069820       0.71137147
Zn       6.27867000       1.37281000      -7.85814000       0.00493172      -0.17940612       0.68598058
Zn       0.00000000       3.36856000      -0.00594000       0.20694872      -0.59125271      -0.23009090
Zn       3.13934000       3.36856000      -0.00613000      -0.19907083      -0.43123375      -0.19706786
Zn       0.00000000       3.36856000      -5.24050000      -0.05868333      -0.56799482      -0.30811348
Zn       3.13934000       3.36856000      -5.24068000       0.01611809      -0.38794000      -0.40948193
Zn       1.56967000       4.36645000      -2.62331000       0.00425199       0.02741598       0.19382219
Zn       4.70900000       4.36645000      -2.62350000      -0.03939138      -0.85681916      -0.32981131
Zn       1.56967000       4.36645000      -7.85787000       0.24167539       0.43571353       0.11868049
Zn       4.70900000       4.36645000      -7.85805000      -0.20498027      -0.46352655      -0.02012887
Zn       1.46533000       6.38669000     -10.44255000       1.80111110      -0.38222855      -0.41586897
Zn       4.82613000       6.09357000      -0.17025000      -0.20755564       1.84829858       1.56014258
Zn       1.22273000       6.29087000      -5.16566000       1.87054983      -0.39397939      -1.00160693
Zn       4.59143000       6.34928000      -5.30405000       1.22117734      -1.04679908      -0.97883866
Zn       3.59654000       7.23722000      -2.62088000      -1.91229171      -0.52472663      -0.33334285
Zn       0.23260000       7.32593000      -2.69340000       0.22412471       0.07148396      -0.04685818
Zn       3.44218000       7.57411000      -7.81532000      -0.87043220      -1.78693249      -1.03312641
Zn       0.21694000       7.23796000      -7.97932000       0.08346070      -0.34037343       0.86120815
Zn       0.18036000       9.92651000      -0.19684000       1.36586415      -1.51812401      -1.51428303
Zn       3.36817000       9.37401000      -0.22622000      -0.73896318      -0.33493798       0.95552383
Zn       6.23595000       9.60638000      -5.35412000      -0.44230089       0.65074798       0.58648137
Zn       3.29119000       9.25190000      -5.32450000      -0.28021232       0.84961618       0.23828180
Zn       1.68119000       9.64507000      -3.26707000       0.00212561      -0.71254021       3.21079460
Zn       4.74869000      10.08966000      -3.01153000      -0.14203525       0.32259217      -1.23082801
Zn       1.59913000      10.04776000      -8.09972000       0.16516866      -0.01880807      -0.27888387
Zn       4.80168000      10.04346000      -8.18400000       1.51718367       0.03635846      -0.02330091
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.50044785 magmom=-0.0001501 free_energy=-276.50107297 stress="-0.008927832808381471 0.002395427158388854 -0.0011971149217258634 0.002395427158388854 0.02479021833446042 -0.000510456549785151 -0.0011971149217258634 -0.000510456549785151 0.006267513031731789" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00097448       0.00635167       0.74373648
O        4.70901000       0.37493000      -1.99708000       0.00843400       0.00607746       0.74421421
O        1.56967000       0.37493000      -7.23145000       0.00109692       0.05568938       0.70311170
O        4.70901000       0.37493000      -7.23163000       0.00312187       0.05112899       0.70270026
O        3.13933000       1.37281000      -4.61426000      -0.00379674      -0.15202378       0.07486707
O        6.27867000       1.37281000      -4.61445000      -0.00604425      -0.16132606       0.08102528
O        3.13933000       1.37281000      -9.84882000       0.01030283      -0.08229112       0.13655616
O        6.27867000       1.37281000      -9.84900000      -0.00899544      -0.09042793       0.13240018
O        0.00000000       3.36856000      -1.99680000       0.09778628      -0.53899995       0.12651976
O        3.13934000       3.36856000      -1.99698000       0.19736180      -0.63308937       0.12221822
O        0.00000000       3.36856000      -7.23136000       0.04650263      -0.22799147      -0.07389607
O        3.13934000       3.36856000      -7.23154000       0.09220573      -0.25897667      -0.08510716
O        1.56967000       4.36645000      -4.61417000      -0.28588068       0.50828770      -0.19995689
O        4.70900000       4.36645000      -4.61435000      -0.05076413       0.40650180      -0.31857039
O        1.56967000       4.36645000      -9.84873000      -0.19284106       0.61728685       0.20654612
O        4.70900000       4.36645000      -9.84891000       0.02454663      -0.62630376       0.46290648
O        1.87901000       6.21772000      -2.03652000      -2.06410332       0.40894683       0.43616116
O        4.93740000       6.19515000      -2.07941000       0.41778650       0.64265606      -0.27866000
O        1.77181000       6.39351000      -7.09096000       0.54010612      -0.42372330      -1.29912441
O        4.88756000       6.29556000      -7.21304000       0.15639715       0.15550808      -2.56682796
O        3.07552000       7.25378000      -4.61092000       0.32362963       0.90157351       0.14422619
O        6.20889000       7.62109000      -4.75959000      -0.53187724      -0.61629971       0.25240725
O        3.22495000       7.31076000     -10.10015000       0.14378068       0.50468075       1.16542895
O        6.10102000       7.50985000      -9.90900000       1.37532885      -0.67315985       0.55895152
O        6.26367000       9.17085000      -2.28694000       0.15169012       0.70623179       2.26087644
O        3.17936000       9.22596000      -2.22072000       2.11436602      -0.07901057       1.26694895
O        0.08778000       9.46676000      -7.40361000       2.29481065      -1.71812781       1.28496687
O        3.19502000       9.45289000      -7.10095000       0.93112848      -0.44108394      -1.36120039
O        1.54758000      10.54292000      -4.78793000       0.39942698      -1.53880847       0.45297912
O        4.75655000      10.67617000      -4.69875000      -0.78014303      -0.48562092      -1.94822252
O        1.90210000      10.37324000      -9.98947000      -1.44796518       1.10634957       0.74675463
O        4.77675000      10.57342000      -9.89088000       0.76402516      -0.65458586      -0.95616020
Zn       1.56967000       0.37493000      -0.00603000      -0.00420714       0.98039287      -1.43433188
Zn       4.70901000       0.37493000      -0.00622000       0.00367927       0.97331680      -1.43515306
Zn       1.56967000       0.37493000      -5.24059000      -0.00146713       1.00199158      -1.36729322
Zn       4.70901000       0.37493000      -5.24077000       0.00269890       1.00066089      -1.36670266
Zn       3.13933000       1.37281000      -2.62340000       0.00606910      -0.13339612       0.70107306
Zn       6.27867000       1.37281000      -2.62359000       0.00343410      -0.16198864       0.68946543
Zn       3.13933000       1.37281000      -7.85796000      -0.00038008      -0.26248048       0.66953511
Zn       6.27867000       1.37281000      -7.85814000       0.00589086      -0.27206891       0.66043245
Zn       0.00000000       3.36856000      -0.00594000       0.21567834      -0.68625246      -0.34242671
Zn       3.13934000       3.36856000      -0.00613000      -0.17791803      -0.45246139      -0.40462455
Zn       0.00000000       3.36856000      -5.24050000       0.04789612      -0.37463148      -0.07419170
Zn       3.13934000       3.36856000      -5.24068000      -0.07746896      -0.35957341      -0.08508908
Zn       1.56967000       4.36645000      -2.62331000       0.06165698       0.10115357       0.01825929
Zn       4.70900000       4.36645000      -2.62350000      -0.13352600      -0.54741517      -0.36560745
Zn       1.56967000       4.36645000      -7.85787000       0.22855643       0.42799554       0.20926526
Zn       4.70900000       4.36645000      -7.85805000      -0.07187094       0.00277880       0.01220228
Zn       1.48970000       6.41374000     -10.39207000       0.62028691       0.19724531      -0.64528674
Zn       4.90701000       6.07991000      -0.15060000      -0.83078128       1.93179492       0.61734605
Zn       1.34498000       6.39623000      -5.20038000       0.72854164      -0.47102973       0.40727408
Zn       4.50507000       6.25524000      -5.46773000       0.10301409       0.04443229       3.16327723
Zn       3.38038000       7.26504000      -2.56113000       0.09032882       0.00436390      -0.44514888
Zn       0.17102000       7.29363000      -2.77240000       0.11733530      -1.01105602       0.09269247
Zn       3.47472000       7.57948000      -7.80415000      -0.95014511      -0.61833797      -1.08497496
Zn       0.26076000       7.14494000      -7.94928000      -0.58596556       0.90643205      -0.82799614
Zn       0.27572000       9.88250000      -0.24451000      -2.08311513      -0.67962534      -0.13000470
Zn       3.30061000       9.45719000      -0.22055000       1.90636153      -1.36038629      -0.20767793
Zn       6.20082000       9.55956000      -5.46950000       0.70222102       0.46824717       0.88661078
Zn       3.19201000       9.30873000      -5.15227000      -0.26958692       0.92539841       0.06419124
Zn       1.65308000       9.61035000      -3.09157000      -1.17492174       1.68098041      -1.59085007
Zn       4.83969000      10.19104000      -3.00724000      -0.50644085      -0.65335197       1.30299604
Zn       1.69962000      10.13983000      -8.13923000       0.49272655      -0.20371760       0.18570280
Zn       4.92914000      10.17577000      -8.06052000      -3.19097953       0.92516859      -1.59174081
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.75444446 magmom=-2.41e-05 free_energy=-277.75643975 stress="-0.009473943648248247 -0.0009048220596778791 0.0006139447718996451 -0.0009048220596778791 0.025598823324185657 -0.002043610509286493 0.0006139447718996451 -0.002043610509286493 0.0079104991706043" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00269073       0.01650035       0.72213854
O        4.70901000       0.37493000      -1.99708000      -0.00230428       0.01864173       0.72387284
O        1.56967000       0.37493000      -7.23145000       0.00196395       0.06028541       0.71676021
O        4.70901000       0.37493000      -7.23163000       0.00425591       0.05705551       0.71672387
O        3.13933000       1.37281000      -4.61426000       0.00272233      -0.13143268       0.08351439
O        6.27867000       1.37281000      -4.61445000      -0.01477797      -0.11588189       0.08263808
O        3.13933000       1.37281000      -9.84882000       0.01038463      -0.11668741       0.12954889
O        6.27867000       1.37281000      -9.84900000      -0.00874182      -0.13892463       0.13106835
O        0.00000000       3.36856000      -1.99680000       0.01282532      -0.47665470       0.02502698
O        3.13934000       3.36856000      -1.99698000       0.10792567      -0.41270769       0.01306440
O        0.00000000       3.36856000      -7.23136000       0.03559183      -0.20795292       0.02172094
O        3.13934000       3.36856000      -7.23154000       0.14764162      -0.25014616       0.01326774
O        1.56967000       4.36645000      -4.61417000      -0.10457926       0.64608610      -0.12279631
O        4.70900000       4.36645000      -4.61435000      -0.20339183       0.36333437      -0.38887531
O        1.56967000       4.36645000      -9.84873000      -0.07225968       0.50186283       0.14990115
O        4.70900000       4.36645000      -9.84891000      -0.04473895      -0.19239003       0.09033690
O        1.63524000       6.29223000      -1.94624000      -0.24473210      -0.13590431      -0.31215307
O        4.89808000       6.30131000      -2.12653000      -1.12669675      -0.54457109       0.58237442
O        1.83802000       6.42018000      -7.21830000       0.58620858      -1.00194852       0.18846447
O        4.94016000       6.39857000      -7.39460000      -1.49509969      -1.45469513       0.93954893
O        3.01763000       7.40607000      -4.58587000       0.97444712      -0.13457907       0.26795234
O        6.06464000       7.47775000      -4.75327000       0.47324960      -0.44659927      -0.24342813
O        3.15802000       7.45583000     -10.07607000       0.77103839      -0.09015530       0.78750362
O        6.15043000       7.40182000      -9.86324000       1.31763057       0.20787245       0.16161710
O        0.03442000       9.24136000      -1.96873000      -0.24727653      -0.55934844      -2.47617289
O        3.40260000       9.39553000      -2.10697000      -1.20412365      -0.67250418      -1.04415590
O        0.28538000       9.41207000      -7.44592000      -1.28708115      -0.38203604       0.64801143
O        3.29351000       9.35790000      -7.16580000       0.62164639       0.64814469      -0.17303535
O        1.54010000      10.35130000      -4.72180000      -0.83849041       0.28478481       0.40853568
O        4.74133000      10.47150000      -4.82182000      -0.62411769       0.28349010       0.75252333
O        1.83029000      10.45153000      -9.95391000      -0.22860905       0.42414943      -0.87539819
O        4.80563000      10.60070000      -9.96507000       0.67775029      -0.64944998       0.55796557
Zn       1.56967000       0.37493000      -0.00603000      -0.00412125       0.98947115      -1.41080720
Zn       4.70901000       0.37493000      -0.00622000       0.00206326       0.98280864      -1.41043310
Zn       1.56967000       0.37493000      -5.24059000       0.00145922       0.99352278      -1.37722751
Zn       4.70901000       0.37493000      -5.24077000      -0.00235033       0.98721206      -1.37793712
Zn       3.13933000       1.37281000      -2.62340000      -0.00035885      -0.19275288       0.69180389
Zn       6.27867000       1.37281000      -2.62359000       0.00331993      -0.18318875       0.69952282
Zn       3.13933000       1.37281000      -7.85796000       0.00214978      -0.26797912       0.64469134
Zn       6.27867000       1.37281000      -7.85814000       0.00291158      -0.27298079       0.63770486
Zn       0.00000000       3.36856000      -0.00594000       0.18693741      -0.50216658      -0.25471500
Zn       3.13934000       3.36856000      -0.00613000      -0.14771915      -0.34348008      -0.25611300
Zn       0.00000000       3.36856000      -5.24050000       0.14404565      -0.38892320      -0.14039971
Zn       3.13934000       3.36856000      -5.24068000      -0.18020794      -0.51851769      -0.12421000
Zn       1.56967000       4.36645000      -2.62331000       0.03065270       0.30252874       0.11833722
Zn       4.70900000       4.36645000      -2.62350000       0.00837289       0.24994423       0.02657290
Zn       1.56967000       4.36645000      -7.85787000       0.23927421       0.51036575       0.05295674
Zn       4.70900000       4.36645000      -7.85805000      -0.00982586       0.30690804      -0.12161515
Zn       1.54585000       6.44423000     -10.38029000       0.09507143      -0.06049033      -0.25821186
Zn       4.92895000       6.16573000      -0.10128000      -1.31950130       0.90087049      -0.22999544
Zn       1.48557000       6.45856000      -5.22265000      -0.78595106      -0.40667162      -0.32090677
Zn       4.45504000       6.17368000      -5.48594000       0.75755894       1.05573911       1.14262180
Zn       3.19550000       7.28517000      -2.53177000       0.82581982       0.15568132      -0.14430829
Zn       0.12721000       7.22242000      -2.83544000      -0.08340206       0.37229436      -0.00733318
Zn       3.45152000       7.54577000      -7.85726000      -0.81537697      -0.04682951      -1.25854646
Zn       0.27460000       7.11691000      -7.96474000       0.23943652       1.77602260      -0.76603533
Zn       0.25670000       9.80662000      -0.28870000      -0.99526771       0.66863199       2.99627837
Zn       3.32703000       9.46506000      -0.21234000       0.61029142      -0.12580151       1.35301198
Zn       6.20414000       9.53928000      -5.52300000       0.84003520      -0.71630296      -0.07894306
Zn       3.10064000       9.40124000      -5.01158000       1.33512622      -0.42669114      -1.84993771
Zn       1.59163000       9.65257000      -2.98934000       0.45470510       0.65585384       0.52717536
Zn       4.89396000      10.25112000      -2.95731000       0.25511650      -0.44099181      -0.24054141
Zn       1.81333000      10.20742000      -8.16330000       0.68360085      -0.49615281       0.66214887
Zn       4.91480000      10.31562000      -8.01679000      -0.37481827      -0.91557266      -1.20267389
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.2709243 magmom=-6.37e-05 free_energy=-277.27231238 stress="-0.009539475561919272 0.0005630305162920026 0.000698188336714993 0.0005630305162920026 0.024978054598011525 -0.0017991858404229188 0.000698188336714993 -0.0017991858404229188 0.007063244422047181" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00096740       0.01082493       0.71463023
O        4.70901000       0.37493000      -1.99708000      -0.00133696       0.01183774       0.71526839
O        1.56967000       0.37493000      -7.23145000      -0.00937746      -0.00449081       0.73376501
O        4.70901000       0.37493000      -7.23163000       0.01552618      -0.00270653       0.73358062
O        3.13933000       1.37281000      -4.61426000       0.00609263      -0.15006028       0.12189163
O        6.27867000       1.37281000      -4.61445000      -0.01283317      -0.11726830       0.11040074
O        3.13933000       1.37281000      -9.84882000       0.00929094      -0.16987980       0.09203811
O        6.27867000       1.37281000      -9.84900000      -0.00239789      -0.17615905       0.10242789
O        0.00000000       3.36856000      -1.99680000      -0.06812816      -0.39731268      -0.05770574
O        3.13934000       3.36856000      -1.99698000      -0.05127748      -0.33087679      -0.03983284
O        0.00000000       3.36856000      -7.23136000       0.10676310      -0.37827865       0.06925964
O        3.13934000       3.36856000      -7.23154000       0.12781054      -0.67428271       0.10505569
O        1.56967000       4.36645000      -4.61417000       0.06208058       0.83031625       0.03159037
O        4.70900000       4.36645000      -4.61435000      -0.23280717       0.06040399      -0.06600069
O        1.56967000       4.36645000      -9.84873000       0.10162945       0.60143068      -0.09392245
O        4.70900000       4.36645000      -9.84891000       0.05489062       0.42681003      -0.33374062
O        1.35493000       6.31320000      -1.89310000       2.00103523      -0.42674095      -0.13162157
O        4.66612000       6.31991000      -2.05867000       0.18413286      -0.23341512       0.37683454
O        1.98322000       6.25296000      -7.31498000      -1.36218434       0.51641146       0.80670031
O        4.77470000       6.24473000      -7.45704000       0.94202258       0.73604570       1.03661231
O        3.14334000       7.51275000      -4.51832000      -0.57410501      -0.93659465      -0.35833639
O        6.03472000       7.25098000      -4.79444000       1.05850517       0.23986621      -0.25070995
O        3.24919000       7.57520000      -9.89510000       0.13698873      -0.46188010      -1.10521721
O        0.14124000       7.34796000      -9.82129000      -1.88914619       1.08979396      -1.04554443
O        0.01903000       9.21611000      -2.05344000      -0.81385082      -0.47460045       0.69369097
O        3.39430000       9.41527000      -2.14509000      -1.18867260      -0.33498842       0.34315329
O        0.36485000       9.23852000      -7.35826000      -0.20100968       0.44709464      -1.43541417
O        3.49694000       9.38989000      -7.28496000      -1.19481053       0.13736415       0.59349235
O        1.38451000      10.20681000      -4.60085000       0.48226400       0.93106495      -0.57460299
O        4.65366000      10.36514000      -4.87541000       1.49213082       0.97577525       1.40084220
O        1.67053000      10.66029000      -9.99584000       1.64179743      -0.49234627       0.40579550
O        4.94719000      10.50114000      -9.93216000      -1.47932542       0.41536652       0.42096841
Zn       1.56967000       0.37493000      -0.00603000       0.00259539       1.01664730      -1.38212301
Zn       4.70901000       0.37493000      -0.00622000      -0.00368587       1.01351122      -1.38094960
Zn       1.56967000       0.37493000      -5.24059000       0.01017226       1.00676168      -1.40787382
Zn       4.70901000       0.37493000      -5.24077000      -0.01020845       1.00183587      -1.40731414
Zn       3.13933000       1.37281000      -2.62340000      -0.00618662      -0.20400849       0.66620241
Zn       6.27867000       1.37281000      -2.62359000       0.00252387      -0.19054577       0.68125731
Zn       3.13933000       1.37281000      -7.85796000       0.00214556      -0.11818779       0.69257452
Zn       6.27867000       1.37281000      -7.85814000       0.00503489      -0.18550772       0.66749861
Zn       0.00000000       3.36856000      -0.00594000       0.08441285      -0.33045039      -0.17815839
Zn       3.13934000       3.36856000      -0.00613000      -0.06353250      -0.28728650      -0.14631688
Zn       0.00000000       3.36856000      -5.24050000       0.15030038      -0.36397841      -0.26559709
Zn       3.13934000       3.36856000      -5.24068000      -0.19322224      -0.56592489      -0.29680320
Zn       1.56967000       4.36645000      -2.62331000      -0.02522605       0.17680290       0.10199828
Zn       4.70900000       4.36645000      -2.62350000      -0.02742889       0.27124342       0.15146157
Zn       1.56967000       4.36645000      -7.85787000       0.19113419       0.04136059      -0.01945828
Zn       4.70900000       4.36645000      -7.85805000      -0.14454515      -0.40286593      -0.22839222
Zn       1.61998000       6.46354000     -10.38865000       1.66507002      -1.26567799      -0.54135822
Zn       4.88213000       6.30313000      -0.06033000      -0.37649384       0.25180447       0.15583856
Zn       1.58373000       6.49391000      -5.25713000      -0.42969830      -0.44372003      -0.46936899
Zn       4.44503000       6.15016000      -5.42564000       0.74325996       0.92946408       0.07454351
Zn       3.06464000       7.31354000      -2.51551000       0.27285318      -0.07236530      -0.18184577
Zn       0.06593000       7.16921000      -2.89951000      -1.73574058       0.46599048      -0.19971430
Zn       3.38510000       7.51044000      -7.97381000      -0.01047175      -0.03357010       0.33961776
Zn       0.28748000       7.17628000      -8.00154000      -0.28688474       0.31592255       2.01646383
Zn       0.18018000       9.75412000      -0.19267000       0.49790075      -0.83880869       0.26386445
Zn       3.40232000       9.45346000      -0.15043000      -0.51287505       0.63944616       0.42589770
Zn       6.24163000       9.48610000      -5.56665000      -1.01652482      -0.70884869       0.58581772
Zn       3.07269000       9.46978000      -4.97324000      -0.04342915      -0.78036093      -1.53735207
Zn       1.55842000       9.73326000      -2.86912000       1.74195736       0.42381256       0.91857406
Zn       4.95455000      10.27692000      -2.90883000      -0.47334167      -0.43776467      -1.48254413
Zn       1.94964000      10.23911000      -8.15967000      -0.68455469      -0.92507805      -0.25795327
Zn       4.85695000      10.41176000      -8.05084000       1.33202432      -1.06817781      -0.47383608
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.87184831 magmom=-0.0025363 free_energy=-276.87821497 stress="-0.006984910836117477 0.0029058496857077595 -0.0021032916635104603 0.0029058496857077595 0.02620394212782661 -0.002255566348356492 -0.0021032916635104603 -0.002255566348356492 0.0071731381551813495" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00990074      -0.01559358       0.72305169
O        4.70901000       0.37493000      -1.99708000       0.00796406      -0.01502066       0.72433691
O        1.56967000       0.37493000      -7.23145000      -0.00668502      -0.01249278       0.71684823
O        4.70901000       0.37493000      -7.23163000       0.01224809      -0.01121788       0.71486143
O        3.13933000       1.37281000      -4.61426000       0.01924183      -0.22406145       0.10794455
O        6.27867000       1.37281000      -4.61445000      -0.02143003      -0.16809376       0.10732309
O        3.13933000       1.37281000      -9.84882000      -0.00567045      -0.19074312       0.10508646
O        6.27867000       1.37281000      -9.84900000       0.01645971      -0.15561637       0.10388765
O        0.00000000       3.36856000      -1.99680000      -0.09778381      -0.44215966      -0.01546578
O        3.13934000       3.36856000      -1.99698000      -0.07709869      -0.61264836       0.02047126
O        0.00000000       3.36856000      -7.23136000       0.09772346      -0.46096482       0.01787105
O        3.13934000       3.36856000      -7.23154000       0.08354197      -0.67217956       0.05921373
O        1.56967000       4.36645000      -4.61417000       0.17030027       0.53218465      -0.00886617
O        4.70900000       4.36645000      -4.61435000      -0.17898823      -0.03036157       0.14448617
O        1.56967000       4.36645000      -9.84873000       0.20403015       0.92382412      -0.01252920
O        4.70900000       4.36645000      -9.84891000       0.06435943       0.75142489      -0.09541275
O        1.44930000       6.26334000      -1.91066000      -0.44967430       0.16886078      -0.56564800
O        4.45160000       6.26677000      -1.91044000       1.30853483      -0.07866410      -0.93138701
O        1.86142000       6.20154000      -7.25537000      -0.25822952       1.40597220      -0.63333836
O        4.75667000       6.22857000      -7.28791000       0.38946548       1.37126872      -0.71646879
O        3.17928000       7.43821000      -4.51916000      -0.18541020       0.43575527      -0.28283006
O        6.22406000       7.07709000      -4.88791000      -0.78484189       1.39257411       0.50786968
O        3.36981000       7.60088000      -9.94187000      -1.31480139      -0.01839732      -0.27040433
O        0.12125000       7.50161000      -9.96691000       0.47852918       0.10308940       0.61872688
O        6.15263000       9.04935000      -2.15430000       0.77305639       0.35302858       1.53829468
O        3.17268000       9.33722000      -2.10406000       2.37847609      -0.25131281       1.33983594
O        0.34666000       9.17409000      -7.51122000      -0.35716586       1.47133415       0.43624429
O        3.47823000       9.46135000      -7.25189000      -0.07387040      -0.57341279       1.16110138
O        1.31147000      10.26721000      -4.55682000       1.25384133      -0.22338820       0.00617353
O        4.78855000      10.44399000      -4.66510000      -1.01244821      -0.12473824      -2.53694318
O        1.82189000      10.75102000      -9.99119000      -0.40043957      -1.39219329       0.17024390
O        4.84043000      10.48581000      -9.86490000       0.72925887       1.20575242      -1.49497067
Zn       1.56967000       0.37493000      -0.00603000       0.00742273       1.01633249      -1.38117162
Zn       4.70901000       0.37493000      -0.00622000      -0.00862106       1.02388985      -1.38181857
Zn       1.56967000       0.37493000      -5.24059000       0.01204082       1.02984115      -1.37653668
Zn       4.70901000       0.37493000      -5.24077000      -0.01287039       1.01772436      -1.37482806
Zn       3.13933000       1.37281000      -2.62340000      -0.00910454      -0.09154219       0.67122398
Zn       6.27867000       1.37281000      -2.62359000       0.00288268      -0.13741865       0.66539199
Zn       3.13933000       1.37281000      -7.85796000       0.00443329      -0.08719638       0.68883765
Zn       6.27867000       1.37281000      -7.85814000       0.00049144      -0.13293570       0.67576485
Zn       0.00000000       3.36856000      -0.00594000      -0.10261469      -0.22883129      -0.23716442
Zn       3.13934000       3.36856000      -0.00613000       0.11789872      -0.29610554      -0.26119168
Zn       0.00000000       3.36856000      -5.24050000       0.22953432      -0.24329707      -0.22164004
Zn       3.13934000       3.36856000      -5.24068000      -0.26566522      -0.46224406      -0.21440225
Zn       1.56967000       4.36645000      -2.62331000       0.07683978       0.09736711      -0.06237021
Zn       4.70900000       4.36645000      -2.62350000      -0.15759933       0.30142752       0.30083082
Zn       1.56967000       4.36645000      -7.85787000       0.03200128      -0.44686743      -0.02560837
Zn       4.70900000       4.36645000      -7.85805000      -0.06167120      -0.22588523      -0.24722676
Zn       1.77095000       6.42260000     -10.42235000      -0.85297383      -0.51922095      -0.20902548
Zn       4.80918000       6.46248000      -0.01174000       1.11577135      -1.25964662      -0.30099252
Zn       1.66322000       6.50048000      -5.32111000       0.39042916      -1.20808207       0.05368260
Zn       4.48037000       6.18190000      -5.35224000       0.61554512       0.34716806       0.09607752
Zn       2.94532000       7.34044000      -2.51009000       0.70475347      -0.00152711      -0.46625730
Zn       6.19265000       7.13618000      -2.96799000      -0.54121882      -0.20130850       1.26118451
Zn       3.30927000       7.46422000      -8.07313000       0.40434857      -0.75645297       1.93867418
Zn       0.28665000       7.26439000      -7.94966000      -0.83235780      -0.56571202      -0.06106220
Zn       0.12959000       9.66487000      -0.03474000       1.45086077      -0.89823132      -0.28200182
Zn       3.44809000       9.47624000      -0.05843000      -1.82701903       0.23869213      -1.21470645
Zn       6.23569000       9.38463000      -5.59022000      -0.22705177      -0.16453545       0.41529745
Zn       3.06547000       9.50134000      -5.02659000       0.38306081       0.02582759      -0.52889777
Zn       1.58870000       9.84598000      -2.69446000      -2.05990322       0.60450366      -1.09452004
Zn       4.99331000      10.27786000      -2.93190000      -0.71863045      -0.88888588       1.32477233
Zn       2.05646000      10.22227000      -8.16858000      -1.68991676      -0.14453126      -0.84068731
Zn       4.86822000      10.44732000      -8.10104000       1.06631098      -1.18412519       1.93076348
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.49818181 magmom=-8.62e-05 free_energy=-276.49933186 stress="-0.00501114515451554 0.0029971961315989268 -0.0007907222921324506 0.0029971961315989268 0.02561637826765123 -0.0028559050173352775 -0.0007907222921324506 -0.0028559050173352775 0.013628007453446422" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00753370      -0.01405134       0.73893280
O        4.70901000       0.37493000      -1.99708000       0.00493766      -0.01314040       0.74087669
O        1.56967000       0.37493000      -7.23145000       0.00324057       0.06587787       0.70681850
O        4.70901000       0.37493000      -7.23163000       0.00165805       0.07319470       0.70568620
O        3.13933000       1.37281000      -4.61426000       0.02413966      -0.17131328       0.05532924
O        6.27867000       1.37281000      -4.61445000      -0.02083978      -0.13885706       0.06250888
O        3.13933000       1.37281000      -9.84882000      -0.01140104      -0.12965011       0.15775945
O        6.27867000       1.37281000      -9.84900000       0.02312823      -0.11045615       0.14961310
O        0.00000000       3.36856000      -1.99680000      -0.06482824      -0.61721562       0.02120450
O        3.13934000       3.36856000      -1.99698000      -0.06968209      -0.73506113       0.06068697
O        0.00000000       3.36856000      -7.23136000       0.03966134      -0.13808121      -0.00938794
O        3.13934000       3.36856000      -7.23154000       0.04749710      -0.11760001       0.01460469
O        1.56967000       4.36645000      -4.61417000       0.18235676       0.50408090      -0.43337083
O        4.70900000       4.36645000      -4.61435000      -0.08199717       0.19595804      -0.15151376
O        1.56967000       4.36645000      -9.84873000       0.24982397       1.00913379       0.10981561
O        4.70900000       4.36645000      -9.84891000       0.01337939       0.90709567       0.27559408
O        1.48563000       6.21348000      -2.03017000      -1.06511769       0.18686938       0.50377043
O        4.50845000       6.19503000      -1.93269000       0.44747009       0.72372990      -0.42108175
O        1.67115000       6.40629000      -7.31676000       1.73951172      -1.29443031      -0.28150876
O        4.83119000       6.51223000      -7.23606000      -0.67452340      -0.87787898      -0.79086845
O        3.17007000       7.42324000      -4.57246000       0.26047058       0.47831872       0.47526458
O        0.02927000       7.19489000      -4.88833000      -0.37310260       0.95703337       0.32015349
O        3.22037000       7.60663000     -10.06068000       0.05271394      -0.23398002       1.62136589
O        0.12406000       7.66921000      -9.99541000       0.22955096      -2.48520350       1.33974115
O        6.12115000       8.94780000      -1.93090000       0.85294204       1.46227140      -0.68985319
O        3.28387000       9.23335000      -1.86047000      -0.60368366       0.56598754      -2.35352633
O        0.24656000       9.40808000      -7.62657000       0.32554350      -0.04071252       1.32920229
O        3.38208000       9.42044000      -7.00858000       0.25501198      -0.01370661      -2.34926634
O        1.49804000      10.30693000      -4.49283000      -0.95265197      -0.50331060       0.66469482
O        4.79929000      10.51720000      -4.81633000       0.14805085      -0.86930870       0.81863412
O        1.91272000      10.56456000      -9.96192000      -1.80768909       0.20956567      -0.74867823
O        4.83791000      10.73274000     -10.00615000       0.82520771      -0.50105432       1.12124584
Zn       1.56967000       0.37493000      -0.00603000       0.00530700       0.98471088      -1.43578659
Zn       4.70901000       0.37493000      -0.00622000      -0.00625951       0.99647455      -1.43632380
Zn       1.56967000       0.37493000      -5.24059000       0.00576191       1.01402208      -1.35577449
Zn       4.70901000       0.37493000      -5.24077000      -0.00620465       0.99878257      -1.35444124
Zn       3.13933000       1.37281000      -2.62340000      -0.00855351      -0.08023682       0.72552908
Zn       6.27867000       1.37281000      -2.62359000       0.00403207      -0.11599919       0.71683053
Zn       3.13933000       1.37281000      -7.85796000       0.00662509      -0.29674896       0.62272054
Zn       6.27867000       1.37281000      -7.85814000      -0.00434126      -0.28098391       0.63235292
Zn       0.00000000       3.36856000      -0.00594000      -0.18310274      -0.25601087      -0.38384850
Zn       3.13934000       3.36856000      -0.00613000       0.21303788      -0.41942949      -0.39680088
Zn       0.00000000       3.36856000      -5.24050000       0.23412501      -0.30334255      -0.08977394
Zn       3.13934000       3.36856000      -5.24068000      -0.24727064      -0.48496257      -0.02343453
Zn       1.56967000       4.36645000      -2.62331000       0.08786529      -0.13536025      -0.12923610
Zn       4.70900000       4.36645000      -2.62350000      -0.11864874      -0.07776440       0.35210289
Zn       1.56967000       4.36645000      -7.85787000      -0.01249830       0.15428765       0.04094226
Zn       4.70900000       4.36645000      -7.85805000       0.10993148       0.53638857      -0.14390724
Zn       1.90410000       6.33627000      -0.01245000      -2.36070312      -0.72012182      -0.77698783
Zn       4.79241000       6.57810000     -10.44440000       1.52505717      -0.87532626      -0.79013269
Zn       1.76602000       6.43997000      -5.38785000      -0.73108453      -0.92410950       0.78980310
Zn       4.56077000       6.24362000      -5.26517000       0.64336521       0.15676661      -0.33873640
Zn       2.85646000       7.37708000      -2.53295000       1.46923668       0.39796622      -0.53537692
Zn       5.98075000       7.09354000      -2.97591000       0.55678876       0.36221390       1.41057904
Zn       3.24794000       7.37611000      -8.07694000       0.55052262       0.35766589       0.93088919
Zn       0.22821000       7.35074000      -7.88602000      -1.94475102       1.29103911      -1.34701552
Zn       0.15295000       9.51559000     -10.34388000       0.09249094       1.16898204      -0.62207198
Zn       3.40864000       9.52044000      -0.01257000       0.61535486       0.57150773      -0.05942915
Zn       6.20916000       9.25916000      -5.58759000       0.47771684       0.80228926       1.02447408
Zn       3.07705000       9.53441000      -5.12420000       0.65285756       0.02312442       0.49729529
Zn       1.55674000       9.99817000      -2.54319000      -0.06183881      -0.94183738      -0.83111344
Zn       4.99047000      10.22268000      -2.91880000      -0.47754531      -1.23467551      -0.42979375
Zn       2.08964000      10.18428000      -8.21255000      -0.48531494      -0.45180229       1.38719271
Zn       4.94550000      10.41797000      -8.07849000      -0.59520493      -0.55161481      -0.41517437
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.22085885 magmom=-0.0020774 free_energy=-276.22603504 stress="-0.008348809748154329 -0.0006717797626222858 -0.0002674104680082472 -0.0006717797626222858 0.024909806479433062 0.0003615103868578433 -0.0002674104680082472 0.0003615103868578433 0.01263114187741367" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00266944       0.02043736       0.71250291
O        4.70901000       0.37493000      -1.99708000      -0.00591208       0.01702754       0.71484136
O        1.56967000       0.37493000      -7.23145000       0.00270039       0.08232759       0.72049711
O        4.70901000       0.37493000      -7.23163000       0.00105508       0.07961331       0.72156319
O        3.13933000       1.37281000      -4.61426000       0.01758686      -0.06676307       0.06427515
O        6.27867000       1.37281000      -4.61445000      -0.00963649      -0.06116304       0.05809591
O        3.13933000       1.37281000      -9.84882000      -0.01382319      -0.13286512       0.14824434
O        6.27867000       1.37281000      -9.84900000       0.02505082      -0.12057315       0.15187674
O        0.00000000       3.36856000      -1.99680000      -0.09571981      -0.60100259      -0.04983613
O        3.13934000       3.36856000      -1.99698000      -0.06706571      -0.49299307      -0.04447299
O        0.00000000       3.36856000      -7.23136000       0.01208707      -0.08811395       0.06549069
O        3.13934000       3.36856000      -7.23154000       0.09132807      -0.13766311       0.10076533
O        1.56967000       4.36645000      -4.61417000       0.16696182       0.75603290      -0.50830118
O        4.70900000       4.36645000      -4.61435000       0.02240280       0.63838431      -0.24014384
O        1.56967000       4.36645000      -9.84873000       0.25549226       0.38365527      -0.04464705
O        4.70900000       4.36645000      -9.84891000      -0.03548750       0.78241925       0.19925608
O        1.32572000       6.22718000      -2.06353000       0.62740183       0.65905687       0.19198203
O        4.60062000       6.22331000      -1.99867000      -2.38539864      -0.57704815       1.91899967
O        1.72166000       6.38888000      -7.43503000      -1.32193199      -1.04362285       1.49404300
O        4.78994000       6.60913000      -7.32369000       0.30576426      -2.01690382       1.33090652
O        3.19819000       7.49352000      -4.55236000      -0.18593303      -0.70575670      -0.38175175
O        0.00957000       7.48422000      -4.79415000       0.38828975      -2.30534953       0.63804200
O        3.06098000       7.58836000      -9.88847000       1.36879749      -0.15675514      -1.08572963
O        0.18830000       7.40334000      -9.77410000      -0.07572429       0.10936466      -0.97895235
O        6.27151000       9.14434000      -1.80307000      -0.54120777       0.04535136      -0.29110094
O        3.34482000       9.24530000      -1.98715000      -0.33190648       0.58334668       0.12327535
O        0.27777000       9.63214000      -7.43754000       0.90850977      -1.24559322       0.67499944
O        3.35956000       9.35569000      -7.17690000       1.07061297      -0.21723808      -0.14143991
O        1.53864000      10.23203000      -4.32037000      -0.21679502      -0.30173891      -0.76261214
O        4.81646000      10.42572000      -4.89231000       0.24658878      -0.35083396       1.49944281
O        1.67940000      10.39235000     -10.03904000       1.76588920       1.20165702       0.59247978
O        5.00975000      10.89292000      -9.94332000      -1.01975200      -1.89630267       0.74072039
Zn       1.56967000       0.37493000      -0.00603000       0.00270449       0.97462145      -1.41900024
Zn       4.70901000       0.37493000      -0.00622000      -0.00393342       0.98631300      -1.41974519
Zn       1.56967000       0.37493000      -5.24059000      -0.00031086       0.97470201      -1.37309895
Zn       4.70901000       0.37493000      -5.24077000      -0.00100091       0.96503936      -1.37497442
Zn       3.13933000       1.37281000      -2.62340000      -0.00508223      -0.18079195       0.72874297
Zn       6.27867000       1.37281000      -2.62359000      -0.00103982      -0.14924626       0.73971641
Zn       3.13933000       1.37281000      -7.85796000       0.01072750      -0.31026897       0.60378818
Zn       6.27867000       1.37281000      -7.85814000      -0.00881148      -0.30710060       0.60855030
Zn       0.00000000       3.36856000      -0.00594000      -0.21114766      -0.23932945      -0.30763542
Zn       3.13934000       3.36856000      -0.00613000       0.26168929      -0.46168248      -0.23822609
Zn       0.00000000       3.36856000      -5.24050000       0.13819050      -0.46578870      -0.17722337
Zn       3.13934000       3.36856000      -5.24068000      -0.12820119      -0.59752201      -0.14516699
Zn       1.56967000       4.36645000      -2.62331000       0.00743426      -0.00445825      -0.00245307
Zn       4.70900000       4.36645000      -2.62350000      -0.07629245      -0.38861481       0.37394153
Zn       1.56967000       4.36645000      -7.85787000      -0.05599448       0.37184035      -0.08999686
Zn       4.70900000       4.36645000      -7.85805000       0.11024149       0.57429611      -0.28760381
Zn       1.91309000       6.21272000      -0.11240000      -1.68048815       0.20403960      -0.09864472
Zn       4.85531000       6.63952000     -10.44891000      -0.31119827      -0.73735582      -0.47121838
Zn       1.83977000       6.33021000      -5.41585000      -0.88039809       0.18770087       0.48474703
Zn       4.67750000       6.31880000      -5.19516000       0.13927905       0.23766740      -0.97675767
Zn       2.83806000       7.43047000      -2.58487000       0.12774662      -0.19035289      -0.10108315
Zn       5.81298000       7.08181000      -2.92141000       3.40260146       2.24189236      -0.72750797
Zn       3.21774000       7.30756000      -8.02727000       0.40381427       1.35969314       0.41826208
Zn       0.08802000       7.48943000      -7.88122000       0.64283617       0.23934840       0.44625432
Zn       0.18016000       9.40147000     -10.21658000      -2.00677452      -0.73820139      -1.22241108
Zn       3.38569000       9.59090000     -10.45984000       1.03314368       0.47541241      -0.83134614
Zn       6.20763000       9.18161000      -5.53091000       0.67324171       2.37259897       0.70517519
Zn       3.11744000       9.57071000      -5.20086000      -0.42777261       0.13469156       0.46368351
Zn       1.50874000      10.10844000      -2.43833000       0.83279693      -0.68684234      -0.67227043
Zn       4.96039000      10.09717000      -2.91156000      -0.34619977      -0.56574921      -0.84451932
Zn       2.08219000      10.12758000      -8.20600000      -1.39766433       0.49501226      -0.44515132
Zn       4.98230000      10.36318000      -8.07187000      -1.21703183       0.38804188      -0.68013881
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.49176787 magmom=-0.0003215 free_energy=-276.49405139 stress="-0.004263399466276871 0.0004110500811522016 0.0005710129133847864 0.0004110500811522016 0.026984170776635518 -5.675052227050947e-05 0.0005710129133847864 -5.675052227050947e-05 0.0036125728242807228" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00611214       0.02142232       0.70382963
O        4.70901000       0.37493000      -1.99708000      -0.00057328       0.02564351       0.70426385
O        1.56967000       0.37493000      -7.23145000       0.00561587       0.00486238       0.74006185
O        4.70901000       0.37493000      -7.23163000      -0.00360412      -0.01001701       0.73996031
O        3.13933000       1.37281000      -4.61426000       0.00912950      -0.12473232       0.11167156
O        6.27867000       1.37281000      -4.61445000       0.00135502      -0.13257584       0.11926959
O        3.13933000       1.37281000      -9.84882000      -0.02626572      -0.20263406       0.10177462
O        6.27867000       1.37281000      -9.84900000       0.03922630      -0.18484795       0.09532794
O        0.00000000       3.36856000      -1.99680000      -0.04081921      -0.34042067      -0.06341233
O        3.13934000       3.36856000      -1.99698000      -0.21261268      -0.42389492      -0.07107868
O        0.00000000       3.36856000      -7.23136000       0.04776606      -0.52071846       0.09835504
O        3.13934000       3.36856000      -7.23154000       0.04111149      -0.46346480       0.12068802
O        1.56967000       4.36645000      -4.61417000       0.16117226       0.42059812       0.00461306
O        4.70900000       4.36645000      -4.61435000       0.06678375       0.67002086       0.15977453
O        1.56967000       4.36645000      -9.84873000       0.25025462      -0.13755800      -0.09244872
O        4.70900000       4.36645000      -9.84891000       0.00695034       0.36964815       0.10757405
O        1.27269000       6.37110000      -2.05624000       0.23095207      -0.24714267      -0.34549097
O        4.33396000       6.23566000      -1.79539000       0.68750509       0.47201042      -1.54854175
O        1.61251000       6.20309000      -7.28015000       0.06795906       1.66181058      -0.38081754
O        4.78220000       6.32123000      -7.18251000       0.16605657       0.58856956      -0.28999154
O        3.19394000       7.43964000      -4.59759000       0.02848232      -0.16103646      -0.22040299
O        0.07701000       7.38073000      -4.62196000       0.58226457      -0.12939508      -0.95584331
O        3.19440000       7.53962000      -9.89640000       0.10661178      -0.09119980      -0.32513241
O        0.24649000       7.12455000      -9.70374000       0.23710351       1.70157888      -0.24702197
O        0.00026000       9.34927000      -1.72917000      -0.98489680      -0.74928732       0.40213175
O        3.29825000       9.37533000      -2.12068000      -0.56430854      -0.11414463       1.67308808
O        0.47295000       9.58291000      -7.16293000      -1.05277635      -0.47422415      -1.91861404
O        3.54412000       9.25766000      -7.42629000      -0.62826350       0.10604610       1.59974315
O        1.50969000      10.09616000      -4.30580000       0.21099735       0.00327624      -0.87856259
O        4.86302000      10.27201000      -4.68525000      -0.82575667       0.63841358      -1.68715305
O        1.70443000      10.45357000     -10.02249000       0.03937969      -0.07811607       0.25474163
O        4.99034000      10.67567000      -9.79091000      -0.13067132      -0.15200407      -2.17780347
Zn       1.56967000       0.37493000      -0.00603000       0.00305973       1.01099000      -1.36962949
Zn       4.70901000       0.37493000      -0.00622000      -0.00476610       1.03354596      -1.36885945
Zn       1.56967000       0.37493000      -5.24059000      -0.00106373       1.00221984      -1.40686551
Zn       4.70901000       0.37493000      -5.24077000      -0.00104713       0.99959731      -1.40928538
Zn       3.13933000       1.37281000      -2.62340000      -0.01105887      -0.19528430       0.68186741
Zn       6.27867000       1.37281000      -2.62359000       0.00043694      -0.21204402       0.67560934
Zn       3.13933000       1.37281000      -7.85796000       0.01327414      -0.15887995       0.65537125
Zn       6.27867000       1.37281000      -7.85814000      -0.01242544      -0.12769976       0.66963119
Zn       0.00000000       3.36856000      -0.00594000      -0.39321330      -0.23738987      -0.09065981
Zn       3.13934000       3.36856000      -0.00613000       0.44878758      -0.40499022      -0.09247503
Zn       0.00000000       3.36856000      -5.24050000       0.00579643      -0.39155704      -0.33461611
Zn       3.13934000       3.36856000      -5.24068000       0.02216751      -0.52700019      -0.27373536
Zn       1.56967000       4.36645000      -2.62331000      -0.07553599       0.38193661      -0.07447769
Zn       4.70900000       4.36645000      -2.62350000      -0.17935704       0.12372968       0.32265372
Zn       1.56967000       4.36645000      -7.85787000      -0.16598047      -0.27114675      -0.16399446
Zn       4.70900000       4.36645000      -7.85805000       0.14726069       0.41254914      -0.23990466
Zn       1.82676000       6.10389000      -0.21191000      -0.21035174       1.19732401       0.82415668
Zn       4.90107000       6.65345000      -0.01031000      -0.93315907      -1.05751799       0.16540047
Zn       1.85933000       6.23105000      -5.41031000      -0.59871951       0.26557037       1.20975811
Zn       4.79463000       6.39622000      -5.18195000      -0.66769451      -0.77666131      -0.76461734
Zn       2.83510000       7.47245000      -2.64082000       0.05448260      -0.14694222      -0.04184252
Zn       5.80131000       7.16023000      -2.86915000       0.69987364      -0.16977189       2.07193064
Zn       3.20661000       7.29876000      -7.95244000      -0.14327452      -0.56509651       0.14302899
Zn       6.24979000       7.63330000      -7.86103000       0.51324472      -1.54505763       0.82713752
Zn       0.12248000       9.27482000     -10.16327000       0.23978661      -0.06630938      -1.39407594
Zn       3.42106000       9.67901000      -0.01102000       0.12882100      -0.68656691      -1.08340267
Zn       6.24685000       9.21493000      -5.42232000       1.19016559       0.33546344       2.13167844
Zn       3.13708000       9.60772000      -5.24032000      -0.56463619      -0.39318799       0.42566686
Zn       1.51494000      10.17649000      -2.38274000       0.91780768      -0.31712335      -1.16100631
Zn       4.91723000       9.94550000      -2.94113000       0.37303535      -0.07795820       1.47571578
Zn       2.00801000      10.09390000      -8.20653000      -0.21164676       0.09610986       0.03946028
Zn       4.95770000      10.32332000      -8.08026000       0.90591328      -0.47733715       2.41582777
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-275.84423009 magmom=-0.0006473 free_energy=-275.84717946 stress="-0.008974902618926046 0.001008591449295476 -0.002597447463639834 0.001008591449295476 0.02390939505213382 -0.002727698752599349 -0.002597447463639834 -0.002727698752599349 0.0072191924846741595" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.01021876       0.03876643       0.71038011
O        4.70901000       0.37493000      -1.99708000       0.00442867       0.03811944       0.71005708
O        1.56967000       0.37493000      -7.23145000       0.01287807      -0.03249234       0.73086555
O        4.70901000       0.37493000      -7.23163000      -0.00659421      -0.01205978       0.72816831
O        3.13933000       1.37281000      -4.61426000      -0.00273380      -0.18635022       0.13034300
O        6.27867000       1.37281000      -4.61445000       0.01830559      -0.16609576       0.14858366
O        3.13933000       1.37281000      -9.84882000      -0.02277592      -0.18575827       0.08516504
O        6.27867000       1.37281000      -9.84900000       0.03842521      -0.18852863       0.06794354
O        0.00000000       3.36856000      -1.99680000      -0.00221851      -0.14981580       0.00006254
O        3.13934000       3.36856000      -1.99698000      -0.25097439      -0.32486784      -0.00152072
O        0.00000000       3.36856000      -7.23136000       0.18869359      -0.70966836       0.04090677
O        3.13934000       3.36856000      -7.23154000      -0.13134027      -0.49173553       0.03564653
O        1.56967000       4.36645000      -4.61417000       0.14370069      -0.35410645       0.34449875
O        4.70900000       4.36645000      -4.61435000       0.08523062       0.35747885       0.33132841
O        1.56967000       4.36645000      -9.84873000       0.17630313      -0.17005729      -0.03823131
O        4.70900000       4.36645000      -9.84891000       0.13451807       0.40724907      -0.11752669
O        1.28483000       6.45658000      -2.10501000       0.06897009      -0.74458542       0.18453593
O        4.20196000       6.32109000      -1.87281000       1.85651865      -0.19027277      -0.94489617
O        1.49130000       6.31650000      -7.20886000       0.67601331       0.47688292      -1.00710661
O        4.81652000       6.14695000      -7.09771000      -0.32260601       1.89132491      -1.33877594
O        3.20560000       7.35721000      -4.67659000       0.43711171       0.62001188       0.56433879
O        0.24123000       7.19481000      -4.58738000      -0.73349464       1.19253482       0.13068451
O        3.32687000       7.48339000      -9.97759000      -1.22940617       0.19951356       1.20311299
O        0.32021000       7.21753000      -9.73430000      -0.69922417       0.73461789      -0.07037568
O        6.11874000       9.38889000      -1.62665000       1.50890464      -0.35969397      -1.44214456
O        3.17218000       9.47841000      -1.93920000       0.76242086      -0.79362217      -1.04778760
O        0.41599000       9.42724000      -7.22964000      -0.89159148       0.67249896       0.37816071
O        3.61297000       9.16489000      -7.30611000      -1.55602314       0.70126353       0.71172686
O        1.53323000       9.99367000      -4.43639000       0.64280492       1.35720628       1.90342656
O        4.76602000      10.25338000      -4.73549000       0.81996980       0.41008204       0.61533577
O        1.80464000      10.54692000      -9.95731000      -0.78125179      -0.36253459      -0.42780338
O        4.97263000      10.41967000      -9.90779000       1.25442323       1.22342500       1.99147169
Zn       1.56967000       0.37493000      -0.00603000       0.00035706       1.01145220      -1.35669152
Zn       4.70901000       0.37493000      -0.00622000       0.00061168       1.03519941      -1.35704893
Zn       1.56967000       0.37493000      -5.24059000       0.00008719       1.00990404      -1.40512365
Zn       4.70901000       0.37493000      -5.24077000       0.00037088       1.01883980      -1.40308663
Zn       3.13933000       1.37281000      -2.62340000      -0.00692151      -0.21783937       0.63945172
Zn       6.27867000       1.37281000      -2.62359000      -0.00117273      -0.26569529       0.62265813
Zn       3.13933000       1.37281000      -7.85796000       0.00289727      -0.13310228       0.68460575
Zn       6.27867000       1.37281000      -7.85814000      -0.00054707      -0.06554475       0.70857248
Zn       0.00000000       3.36856000      -0.00594000      -0.42327507      -0.36040387      -0.02171869
Zn       3.13934000       3.36856000      -0.00613000       0.46260464      -0.41197746      -0.08380005
Zn       0.00000000       3.36856000      -5.24050000      -0.17094329      -0.30021064      -0.34287762
Zn       3.13934000       3.36856000      -5.24068000       0.21235559      -0.44812797      -0.24444406
Zn       1.56967000       4.36645000      -2.62331000      -0.05325218       0.37739198      -0.21736076
Zn       4.70900000       4.36645000      -2.62350000      -0.30273828       0.37965495       0.01836008
Zn       1.56967000       4.36645000      -7.85787000      -0.20987073       0.58969077       0.19060230
Zn       4.70900000       4.36645000      -7.85805000       0.14746341      -0.04806211      -0.29745124
Zn       1.72725000       6.06736000      -0.26460000       0.43815164       1.50743046       1.00013200
Zn       4.90283000       6.60393000      -0.03419000      -0.00503488      -1.18750620       0.24284867
Zn       1.84158000       6.15222000      -5.33993000      -0.52026022       0.53206012       0.45320578
Zn       4.87421000       6.43294000      -5.20874000      -0.61289745      -0.79851849       0.19170647
Zn       2.83567000       7.50515000      -2.70018000       0.08522678       0.03654792      -0.39306617
Zn       5.84746000       7.24071000      -2.72832000       0.50486959      -0.41258484       0.39742187
Zn       3.18893000       7.26881000      -7.87302000      -0.10475219      -0.73463307      -0.58737827
Zn       6.16919000       7.68411000      -7.79328000       0.50109211      -3.13305545       0.14093070
Zn       0.06466000       9.13645000     -10.18581000       1.32068948       0.21238223      -0.47485800
Zn       3.45141000       9.72363000      -0.09182000      -1.40517070      -1.23656645       0.26409876
Zn       0.06663000       9.27606000      -5.22453000      -0.53271150      -1.03342341      -0.51478637
Zn       3.12546000       9.61692000      -5.26257000      -0.22835155      -1.37996681      -0.80818174
Zn       1.55818000      10.22034000      -2.39149000      -1.66772961      -0.60253819      -1.06119730
Zn       4.88456000       9.79484000      -2.91212000      -0.92523212       0.71576840      -0.40358023
Zn       1.91690000      10.07032000      -8.21058000       0.89312351      -0.45727433       0.58371092
Zn       4.98035000      10.26779000      -7.99919000       0.41179264      -0.09802166      -0.47622881
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.20931789 magmom=-7.72e-05 free_energy=-276.21105969 stress="-0.010180595121813426 0.0021917981166436956 8.011139242308436e-05 0.0021917981166436956 0.01977277568448214 0.0019130901738345976 8.011139242308436e-05 0.0019130901738345976 0.004892272317696274" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00235012       0.04650068       0.71262394
O        4.70901000       0.37493000      -1.99708000      -0.00154908       0.04859883       0.71175580
O        1.56967000       0.37493000      -7.23145000       0.00864547       0.05040081       0.72233730
O        4.70901000       0.37493000      -7.23163000      -0.00864382       0.04160538       0.72212021
O        3.13933000       1.37281000      -4.61426000      -0.01615525      -0.12372128       0.10277784
O        6.27867000       1.37281000      -4.61445000       0.02904908      -0.12328993       0.11279270
O        3.13933000       1.37281000      -9.84882000      -0.01024137      -0.13191050       0.11066261
O        6.27867000       1.37281000      -9.84900000       0.01901743      -0.15667092       0.10016370
O        0.00000000       3.36856000      -1.99680000      -0.01155114      -0.27957980       0.00021447
O        3.13934000       3.36856000      -1.99698000      -0.17717348      -0.31082727      -0.00396783
O        0.00000000       3.36856000      -7.23136000       0.12515797      -0.36636214       0.04487426
O        3.13934000       3.36856000      -7.23154000      -0.09067807      -0.19775103       0.02859037
O        1.56967000       4.36645000      -4.61417000       0.05310591      -1.03098161       0.31422688
O        4.70900000       4.36645000      -4.61435000       0.14913334       0.35823708      -0.16313345
O        1.56967000       4.36645000      -9.84873000       0.07049480      -0.00553326      -0.03131937
O        4.70900000       4.36645000      -9.84891000       0.18136059       0.58717624      -0.22351265
O        1.33938000       6.36927000      -2.12932000       0.70029265      -0.40359769       0.07506446
O        4.44756000       6.36534000      -2.17740000      -0.98329875      -1.08004683       1.46669921
O        1.49765000       6.53778000      -7.32983000      -0.24458552      -2.09438638       1.32006866
O        4.78397000       6.34532000      -7.28132000      -0.41638357      -1.40296046       0.87291645
O        3.29642000       7.38023000      -4.66018000      -0.41309666      -0.18939171      -0.38066445
O        0.27229000       7.26043000      -4.56054000      -0.69459497       0.64446610       0.09948279
O        3.23924000       7.43101000      -9.83579000       0.23497182      -0.51840200      -0.64523938
O        0.26440000       7.36922000      -9.76237000      -0.36362873      -3.58121800       0.24512813
O        6.26381000       9.32244000      -1.78752000       0.04840194      -0.87494305       0.05666041
O        3.15990000       9.39717000      -1.96627000       0.28941041      -0.89054058      -0.41549875
O        0.19327000       9.38635000      -7.24872000       2.05900782      -0.36853803       1.76322058
O        3.32289000       9.21268000      -7.05315000       0.15954153       0.40888009      -3.41618223
O        1.67251000      10.16278000      -4.22957000      -0.02811694       0.32658635      -2.13930721
O        4.80560000      10.33299000      -4.73404000       0.32435068      -0.61558351       1.09946735
O        1.74749000      10.55350000      -9.96744000       0.15971773      -0.90645202       0.00577233
O        5.11976000      10.38281000      -9.73222000      -1.53558814       0.16410357      -0.93495216
Zn       1.56967000       0.37493000      -0.00603000      -0.00555221       0.98556017      -1.38634195
Zn       4.70901000       0.37493000      -0.00622000       0.00374203       0.99668463      -1.38676825
Zn       1.56967000       0.37493000      -5.24059000      -0.00304395       0.97549792      -1.39674818
Zn       4.70901000       0.37493000      -5.24077000       0.00045134       0.99227159      -1.39677251
Zn       3.13933000       1.37281000      -2.62340000      -0.00106190      -0.23827345       0.66821325
Zn       6.27867000       1.37281000      -2.62359000      -0.00666807      -0.25024059       0.66410864
Zn       3.13933000       1.37281000      -7.85796000      -0.00042476      -0.26119765       0.64937121
Zn       6.27867000       1.37281000      -7.85814000      -0.00048828      -0.20748149       0.66446183
Zn       0.00000000       3.36856000      -0.00594000      -0.23904376      -0.45095523      -0.12068496
Zn       3.13934000       3.36856000      -0.00613000       0.25524449      -0.40458042      -0.15457570
Zn       0.00000000       3.36856000      -5.24050000      -0.28565555      -0.43619227      -0.24550389
Zn       3.13934000       3.36856000      -5.24068000       0.32505698      -0.53485573      -0.18390546
Zn       1.56967000       4.36645000      -2.62331000      -0.04960039       0.29983923       0.01891285
Zn       4.70900000       4.36645000      -2.62350000      -0.14490114       0.45664137      -0.07905094
Zn       1.56967000       4.36645000      -7.85787000      -0.19026615       1.02353901       0.08304587
Zn       4.70900000       4.36645000      -7.85805000       0.15437179       0.50202211      -0.08378469
Zn       1.64065000       6.12323000      -0.25726000       0.70975439       1.41719989       1.63121158
Zn       4.88843000       6.48179000      -0.04220000      -1.20365417      -0.24213630       0.40081487
Zn       1.79296000       6.10898000      -5.23119000      -0.01078301       2.27543479      -0.90438504
Zn       4.92484000       6.42501000      -5.23550000      -0.43610114      -0.40919715       0.07343142
Zn       2.84194000       7.54154000      -2.78650000       0.12153668      -0.55597636       0.34257230
Zn       5.94052000       7.31460000      -2.53741000       2.22577005       0.86262804      -1.07557402
Zn       3.16387000       7.20089000      -7.81967000      -0.05982813       1.15768703      -1.00133975
Zn       6.11265000       7.56050000      -7.70732000       1.58930595      -0.43096784      -0.58444614
Zn       0.07167000       9.02666000     -10.25763000       0.62683101       3.90796142      -1.14168959
Zn       3.42937000       9.71070000      -0.14993000       0.17145992       0.10242712       2.18948325
Zn       0.16188000       9.29432000      -5.01409000      -0.27772463      -0.13126895      -0.91622002
Zn       3.09944000       9.55238000      -5.31649000       0.17851148       0.05554679       2.14811346
Zn       1.52487000      10.23242000      -2.46088000      -0.44576884       0.11923916       1.38677929
Zn       4.79819000       9.66875000      -2.88887000      -0.42713661       1.52241686      -1.40440052
Zn       1.86288000      10.01578000      -8.18264000       0.28604883      -0.42436308       0.07629228
Zn       5.02135000      10.20060000      -7.91486000      -2.47440586       0.30122229       0.13153652
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.82427162 magmom=0.0003916 free_energy=-276.82550797 stress="-0.01089175749630312 0.0013099057199774113 0.0004401170637778415 0.0013099057199774113 0.01613558001307717 0.000622061941898984 0.0004401170637778415 0.000622061941898984 0.009051299321019278" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00150728      -0.00185580       0.71255901
O        4.70901000       0.37493000      -1.99708000       0.00197272      -0.00144267       0.71152866
O        1.56967000       0.37493000      -7.23145000       0.00347043       0.02802181       0.73664345
O        4.70901000       0.37493000      -7.23163000      -0.00265927       0.02242884       0.73867987
O        3.13933000       1.37281000      -4.61426000      -0.01365293      -0.10365298       0.07711927
O        6.27867000       1.37281000      -4.61445000       0.02780533      -0.10519719       0.08333164
O        3.13933000       1.37281000      -9.84882000       0.00377638      -0.19829573       0.13606741
O        6.27867000       1.37281000      -9.84900000       0.00181540      -0.17826082       0.13092102
O        0.00000000       3.36856000      -1.99680000       0.02172713      -0.53240628      -0.01404140
O        3.13934000       3.36856000      -1.99698000      -0.06332752      -0.56141288      -0.03231129
O        0.00000000       3.36856000      -7.23136000       0.00475099      -0.33973222       0.06985778
O        3.13934000       3.36856000      -7.23154000      -0.04597081      -0.28799937       0.06323797
O        1.56967000       4.36645000      -4.61417000       0.04448238      -0.39228104       0.06166031
O        4.70900000       4.36645000      -4.61435000       0.20460799       0.57453488      -0.47064643
O        1.56967000       4.36645000      -9.84873000       0.09484519       0.02326644      -0.01647102
O        4.70900000       4.36645000      -9.84891000       0.01213094       0.17649886      -0.07101142
O        1.52606000       6.21873000      -2.12812000      -0.02223719       1.22578761       0.22755402
O        4.60929000       6.24509000      -2.22132000      -0.14823252       1.09641945       1.25454886
O        1.48688000       6.36718000      -7.20498000       0.09427985      -0.77606406       0.69090513
O        4.66555000       6.30574000      -7.30976000       0.59412779      -0.98516864       1.41974404
O        3.31186000       7.39699000      -4.72164000      -0.59061948       0.21040340      -0.65384546
O        0.15308000       7.44709000      -4.50027000       0.31399437      -1.35997091       0.04314495
O        3.16245000       7.29014000      -9.79963000       0.16195466       0.21663659      -0.63885086
O        0.09608000       7.03947000      -9.76954000      -0.11586942       2.32745076       0.53012877
O        0.14607000       9.09064000      -1.93322000      -0.96220195       2.35411401       1.64085203
O        3.16713000       9.16292000      -2.06152000      -0.63936595       1.38963303       2.34981893
O        0.25924000       9.34265000      -6.95710000      -0.57972948      -0.17798346      -0.97741337
O        3.12799000       9.35007000      -7.25645000       3.91720302      -1.15807147       2.09828908
O        1.83162000      10.47256000      -4.33135000      -0.99402052      -0.03033189       0.29472869
O        4.93542000      10.32900000      -4.53577000      -0.60262128       0.37037374      -1.60880699
O        1.68308000      10.37036000     -10.00025000      -0.41881669      -0.57230730      -0.21114164
O        4.99712000      10.39200000      -9.68274000      -0.15856972      -0.79233363      -0.65341076
Zn       1.56967000       0.37493000      -0.00603000       0.00033504       1.01404262      -1.39963178
Zn       4.70901000       0.37493000      -0.00622000      -0.00176955       1.01263431      -1.39872064
Zn       1.56967000       0.37493000      -5.24059000      -0.00288362       0.99095789      -1.39001998
Zn       4.70901000       0.37493000      -5.24077000       0.00098601       1.00441723      -1.39225915
Zn       3.13933000       1.37281000      -2.62340000       0.00116586      -0.13530818       0.73110937
Zn       6.27867000       1.37281000      -2.62359000      -0.00395905      -0.14880252       0.72474430
Zn       3.13933000       1.37281000      -7.85796000      -0.00112279      -0.23075913       0.62500017
Zn       6.27867000       1.37281000      -7.85814000      -0.00133962      -0.20990295       0.63390991
Zn       0.00000000       3.36856000      -0.00594000      -0.01934431      -0.38671180      -0.20157388
Zn       3.13934000       3.36856000      -0.00613000       0.02807603      -0.33876780      -0.22598002
Zn       0.00000000       3.36856000      -5.24050000      -0.22051932      -0.51528814      -0.24068016
Zn       3.13934000       3.36856000      -5.24068000       0.25251950      -0.52432094      -0.22995025
Zn       1.56967000       4.36645000      -2.62331000       0.01963071      -0.55802061       0.09713902
Zn       4.70900000       4.36645000      -2.62350000      -0.00956913      -0.14095727      -0.02174064
Zn       1.56967000       4.36645000      -7.85787000      -0.12696099       0.53270125      -0.09047448
Zn       4.70900000       4.36645000      -7.85805000       0.06833174      -0.04185816      -0.17408998
Zn       1.59532000       6.25436000      -0.16605000       1.46236667      -0.22636412       0.57808361
Zn       4.80726000       6.32963000      -0.03388000      -1.88650074      -0.62854087      -0.52137788
Zn       1.73612000       6.17841000      -5.16275000      -0.27577388       1.35768310      -0.54200384
Zn       4.95168000       6.38952000      -5.25466000      -0.51172880      -0.48609455       0.47774081
Zn       2.85381000       7.53488000      -2.86332000       0.27378744      -2.73651355       0.37221126
Zn       6.13704000       7.40717000      -2.39084000      -0.05468024      -3.88770781      -1.59035037
Zn       3.12162000       7.18359000      -7.81935000      -1.15294803       0.99611690      -0.99043323
Zn       6.14472000       7.39165000      -7.64768000       1.55399827       0.62571545      -0.66265991
Zn       0.12285000       9.06983000     -10.37550000       0.15323022       0.54255628       0.67507425
Zn       3.40879000       9.69098000      -0.09673000      -0.01827837      -0.67319844       0.45264479
Zn       0.24163000       9.30336000      -4.85327000       0.61530589       1.06195829      -1.41612419
Zn       3.08937000       9.46881000      -5.30009000       1.17941467      -0.12764946       0.16191403
Zn       1.46916000      10.24810000      -2.48375000       1.40933913       0.32618464      -0.87709054
Zn       4.69154000       9.61735000      -2.93727000       0.48051882       0.64524759       0.69836599
Zn       1.80266000       9.94596000      -8.16346000      -3.14338154       1.15381137      -1.84864490
Zn       4.96054000      10.12903000      -7.81726000      -0.21178857      -0.72806172       0.26249804
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.46323327 magmom=-0.0009066 free_energy=-277.46633019 stress="-0.008839909605551524 -0.0026773055007244806 6.81075847589849e-05 -0.0026773055007244806 0.019996474155266866 -0.002641296830237707 6.81075847589849e-05 -0.002641296830237707 0.009127649542594051" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00386198       0.01309597       0.71413823
O        4.70901000       0.37493000      -1.99708000       0.00487439       0.01615164       0.71208124
O        1.56967000       0.37493000      -7.23145000      -0.00084677      -0.01352410       0.73774483
O        4.70901000       0.37493000      -7.23163000      -0.00229594      -0.01430925       0.73812364
O        3.13933000       1.37281000      -4.61426000      -0.00181700      -0.12251486       0.12033441
O        6.27867000       1.37281000      -4.61445000       0.01206068      -0.13142111       0.12451615
O        3.13933000       1.37281000      -9.84882000       0.00920302      -0.16854593       0.08828224
O        6.27867000       1.37281000      -9.84900000      -0.00894657      -0.15314543       0.08587218
O        0.00000000       3.36856000      -1.99680000       0.05520459      -0.34267691       0.03035758
O        3.13934000       3.36856000      -1.99698000      -0.01108143      -0.41846274       0.02435810
O        0.00000000       3.36856000      -7.23136000      -0.05707201      -0.69468665       0.02120411
O        3.13934000       3.36856000      -7.23154000      -0.03254221      -0.67852068       0.01016248
O        1.56967000       4.36645000      -4.61417000       0.08621174       0.19928972       0.35627741
O        4.70900000       4.36645000      -4.61435000       0.13993217       0.50407735       0.13773192
O        1.56967000       4.36645000      -9.84873000       0.02501031       0.33186036      -0.11753886
O        4.70900000       4.36645000      -9.84891000      -0.01480235      -0.54183829       0.18598196
O        1.66225000       6.27798000      -2.07618000      -0.77831784      -0.31410603       0.70059845
O        4.66641000       6.29381000      -2.01888000      -0.05284018       0.44857787      -0.40537704
O        1.47864000       6.09559000      -7.00334000       0.25941444       1.60075089      -1.42245857
O        4.62635000       6.11664000      -7.09057000       0.08580216       1.69478352      -1.04260381
O        3.22395000       7.44702000      -4.86158000       0.25238187       0.13920759       1.07204799
O        0.10743000       7.39341000      -4.43669000       0.24432876       0.05844719       0.26411863
O        3.14198000       7.22109000      -9.85759000       0.28316474       0.85223645       1.12650512
O        6.22595000       7.12316000      -9.69713000       0.47346494       0.99989479      -0.06212350
O        0.04935000       9.23735000      -1.82258000      -0.93148364       0.12118444      -1.79299130
O        3.07755000       9.16461000      -1.81292000       0.11859890       0.13582900      -2.14983149
O        0.28582000       9.25176000      -6.88169000      -0.00600155      -0.04064684      -1.41077239
O        3.39917000       9.29040000      -7.23589000      -3.48716224      -1.18554911       0.50757858
O        1.80762000      10.68499000      -4.47376000      -0.31376236      -1.30140070       1.22779806
O        4.92353000      10.34958000      -4.61229000      -0.54738686      -0.62252821       0.00649103
O        1.60736000      10.14305000     -10.03479000       1.29563844       1.39574251       0.89316834
O        4.89575000      10.28049000      -9.74635000       1.37752173       0.06151725       1.48151730
Zn       1.56967000       0.37493000      -0.00603000       0.00126237       1.01256562      -1.37773299
Zn       4.70901000       0.37493000      -0.00622000      -0.00301774       1.00730821      -1.37615534
Zn       1.56967000       0.37493000      -5.24059000      -0.00144386       0.99692815      -1.41384119
Zn       4.70901000       0.37493000      -5.24077000      -0.00099621       1.00225228      -1.41492914
Zn       3.13933000       1.37281000      -2.62340000      -0.00116260      -0.18849559       0.67620349
Zn       6.27867000       1.37281000      -2.62359000       0.00084795      -0.21033733       0.66765982
Zn       3.13933000       1.37281000      -7.85796000      -0.00300034      -0.10551285       0.69746696
Zn       6.27867000       1.37281000      -7.85814000      -0.00117384      -0.10105174       0.70212705
Zn       0.00000000       3.36856000      -0.00594000       0.10576222      -0.42542568      -0.15019095
Zn       3.13934000       3.36856000      -0.00613000      -0.11195122      -0.46941173      -0.17807329
Zn       0.00000000       3.36856000      -5.24050000      -0.05497107      -0.44620335      -0.35076005
Zn       3.13934000       3.36856000      -5.24068000       0.08067343      -0.38983311      -0.36071748
Zn       1.56967000       4.36645000      -2.62331000      -0.00244918      -0.31544696       0.00819932
Zn       4.70900000       4.36645000      -2.62350000      -0.03130711       0.26128847      -0.02905317
Zn       1.56967000       4.36645000      -7.85787000      -0.02483492      -0.46758266      -0.20718142
Zn       4.70900000       4.36645000      -7.85805000       0.06764457      -0.62901318      -0.12851640
Zn       1.61509000       6.35565000      -0.05682000      -0.58050210      -0.77999286       0.31716588
Zn       4.66080000       6.18424000      -0.04638000       0.01189423       0.57076982       0.05652491
Zn       1.67627000       6.29948000      -5.12891000      -0.40752384      -0.45030197       0.39277852
Zn       4.94653000       6.33756000      -5.24512000      -0.51687328      -0.27317112       1.09475109
Zn       2.88800000       7.42264000      -2.90273000       1.70412874      -0.12171672       0.48593201
Zn       0.03378000       7.33516000      -2.34573000      -0.65567094      -0.83207508      -0.80688139
Zn       3.04686000       7.21288000      -7.86374000       0.37300909      -0.32509051       0.05682675
Zn       6.24967000       7.28384000      -7.63403000      -0.00642390      -0.26951012      -0.49735985
Zn       0.15895000       9.13662000     -10.43872000      -2.23651373      -1.08378532       1.55208264
Zn       3.38593000       9.64149000      -0.02623000      -0.24914398      -0.78877878       0.57732421
Zn       0.33011000       9.35522000      -4.79085000      -0.13187234       0.49903357      -1.33418125
Zn       3.13163000       9.40545000      -5.26007000       0.53341652       0.97661791       0.03982501
Zn       1.48737000      10.27522000      -2.52237000       1.08617995      -0.07767211      -1.16092518
Zn       4.62284000       9.61218000      -2.94995000      -0.21103215       0.52172829       0.87577303
Zn       1.65499000       9.91885000      -8.19568000       0.17116605      -0.51211385       1.25820685
Zn       4.90508000      10.04890000      -7.73533000       2.62328731       0.58526062      -1.63564148
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-278.06472196 magmom=0.0001129 free_energy=-278.06498388 stress="-0.0109598154236155 0.0009191809198068659 0.0005038675259141567 0.0009191809198068659 0.01981338020283263 0.001773134717557851 0.0005038675259141567 0.001773134717557851 0.002905141736293647" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00282573       0.05230237       0.71404325
O        4.70901000       0.37493000      -1.99708000       0.00298962       0.05821510       0.71621910
O        1.56967000       0.37493000      -7.23145000      -0.00230828       0.00782525       0.73194235
O        4.70901000       0.37493000      -7.23163000       0.00168729      -0.00313999       0.73207694
O        3.13933000       1.37281000      -4.61426000       0.00746695      -0.09582461       0.13964757
O        6.27867000       1.37281000      -4.61445000       0.00018495      -0.10890533       0.13791989
O        3.13933000       1.37281000      -9.84882000       0.01509823      -0.12738382       0.06437347
O        6.27867000       1.37281000      -9.84900000      -0.01731098      -0.10950812       0.06766259
O        0.00000000       3.36856000      -1.99680000      -0.05509297      -0.21922719       0.04380161
O        3.13934000       3.36856000      -1.99698000       0.09362401      -0.27696188       0.04137985
O        0.00000000       3.36856000      -7.23136000      -0.08844413      -0.59415511       0.02282677
O        3.13934000       3.36856000      -7.23154000       0.04022920      -0.61923453       0.01175294
O        1.56967000       4.36645000      -4.61417000       0.07446659       0.41664692       0.36885764
O        4.70900000       4.36645000      -4.61435000       0.06942117       0.28622703       0.39913444
O        1.56967000       4.36645000      -9.84873000       0.00254813       0.41035126      -0.03494187
O        4.70900000       4.36645000      -9.84891000       0.08586210      -0.91709327       0.39243395
O        1.66699000       6.28020000      -1.90410000       0.67169567      -0.75987590      -0.11711099
O        4.69141000       6.43337000      -1.93625000      -0.48595780      -0.72810991      -0.93369922
O        1.53958000       6.15902000      -7.07361000       0.46050147       0.00881361       0.13095135
O        4.63751000       6.25014000      -7.09889000       0.37252992      -0.15709850      -0.58289185
O        3.19271000       7.48155000      -4.77058000       0.39795524      -0.92010426       0.45453646
O        0.10962000       7.33323000      -4.34235000      -0.29522869       0.51890513      -0.34758144
O        3.17581000       7.31724000      -9.74368000       0.12115920       0.05135611      -1.15217408
O        6.21470000       7.38885000      -9.65017000       0.49821068      -1.56301485      -0.67475731
O        6.12312000       9.47612000      -1.95535000       1.75799705      -0.93315025       0.79189414
O        3.01958000       9.22421000      -1.92218000      -0.02873727      -0.52136534       0.35193799
O        0.26425000       9.15943000      -7.05629000      -0.67775632      -0.43402325       1.53175617
O        3.16290000       9.08262000      -7.15642000       0.22668472       1.04013241      -0.64751801
O        1.72763000      10.62986000      -4.37053000       0.99770909       0.00517294      -1.33820327
O        4.82157000      10.26132000      -4.71806000       0.75268474      -0.40612877       0.53253159
O        1.70899000      10.19721000      -9.94079000      -0.74210928       0.64349893      -0.42556329
O        5.00938000      10.18705000      -9.55526000      -1.08278946       0.42988183      -0.88400849
Zn       1.56967000       0.37493000      -0.00603000       0.00206598       0.98975870      -1.37684894
Zn       4.70901000       0.37493000      -0.00622000      -0.00286208       0.97736767      -1.37773640
Zn       1.56967000       0.37493000      -5.24059000      -0.00022905       0.97813999      -1.43302983
Zn       4.70901000       0.37493000      -5.24077000      -0.00159183       0.97484366      -1.43358178
Zn       3.13933000       1.37281000      -2.62340000       0.00334599      -0.26726213       0.64771460
Zn       6.27867000       1.37281000      -2.62359000      -0.00304365      -0.27831433       0.64280973
Zn       3.13933000       1.37281000      -7.85796000      -0.00284432      -0.13436540       0.72479410
Zn       6.27867000       1.37281000      -7.85814000       0.00048217      -0.14880794       0.72344085
Zn       0.00000000       3.36856000      -0.00594000       0.22688967      -0.47157559      -0.16218569
Zn       3.13934000       3.36856000      -0.00613000      -0.26407093      -0.61506759      -0.16816942
Zn       0.00000000       3.36856000      -5.24050000       0.07169666      -0.47035800      -0.36251145
Zn       3.13934000       3.36856000      -5.24068000      -0.05313993      -0.37346972      -0.39325881
Zn       1.56967000       4.36645000      -2.62331000       0.02251508      -0.02881005       0.07242879
Zn       4.70900000       4.36645000      -2.62350000      -0.01724174       0.48539278       0.09104314
Zn       1.56967000       4.36645000      -7.85787000       0.01087995      -0.19185023       0.04389303
Zn       4.70900000       4.36645000      -7.85805000      -0.01929745       0.40171305       0.45588638
Zn       1.61087000       6.40284000     -10.41693000      -0.72094854      -0.08280277       0.76211559
Zn       4.53264000       6.10000000      -0.05332000       0.46615225       2.05182676       0.53727777
Zn       1.60981000       6.37828000      -5.09390000       0.16592279      -0.80490890      -0.74589223
Zn       4.91385000       6.28443000      -5.18430000      -0.59562854       0.50780767       0.16943332
Zn       2.99680000       7.31032000      -2.90332000       0.92121577       0.13429432       1.68897876
Zn       0.13087000       7.21370000      -2.36038000      -1.44583653       1.26489128      -0.38700206
Zn       3.00157000       7.22843000      -7.89266000       0.82700326       0.11143457       1.39047342
Zn       0.05543000       7.19037000      -7.65132000      -1.11871963       0.67860309      -0.68058943
Zn       0.09779000       9.15255000     -10.42682000      -0.03867792       0.56073261      -0.49199078
Zn       3.37088000       9.55828000     -10.41296000       1.22849538      -0.62703144       0.00128659
Zn       0.38769000       9.42292000      -4.81551000      -1.89959508      -0.46425872      -1.57724034
Zn       3.19516000       9.40275000      -5.22780000      -0.39655178       0.81421644      -0.48151761
Zn       1.55314000      10.29039000      -2.60351000      -0.57792719      -0.49668135       1.47006683
Zn       4.55715000       9.63778000      -2.91776000      -0.08378333       1.08081391      -0.86242559
Zn       1.53787000       9.87699000      -8.16692000       1.25644090      -0.07863295       0.59900377
Zn       4.94752000       9.98787000      -7.73206000      -1.13326148      -0.91266340       0.67410350
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.95389514 magmom=3.94e-05 free_energy=-277.95447665 stress="-0.015639082785697332 0.003360077996464546 0.00033371209706769433 0.003360077996464546 0.017879188972122595 0.0007901654246882393 0.00033371209706769433 0.0007901654246882393 0.00734200768959317" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00544928       0.04627487       0.72299951
O        4.70901000       0.37493000      -1.99708000       0.00890079       0.02848099       0.72616460
O        1.56967000       0.37493000      -7.23145000      -0.00442656       0.02718840       0.72398520
O        4.70901000       0.37493000      -7.23163000       0.00660310       0.02232331       0.72556790
O        3.13933000       1.37281000      -4.61426000       0.01154557      -0.11180080       0.10852858
O        6.27867000       1.37281000      -4.61445000      -0.00664938      -0.10756867       0.10926497
O        3.13933000       1.37281000      -9.84882000       0.01569416      -0.10807830       0.09517386
O        6.27867000       1.37281000      -9.84900000      -0.01904458      -0.09163613       0.09674559
O        0.00000000       3.36856000      -1.99680000      -0.15844676      -0.33438721       0.02836341
O        3.13934000       3.36856000      -1.99698000       0.22560563      -0.50481118       0.02618692
O        0.00000000       3.36856000      -7.23136000      -0.06769106      -0.41192736       0.02666887
O        3.13934000       3.36856000      -7.23154000       0.11793263      -0.49202954       0.03315295
O        1.56967000       4.36645000      -4.61417000      -0.03565762       0.47818922       0.18451658
O        4.70900000       4.36645000      -4.61435000       0.10689039      -0.00917031       0.20554517
O        1.56967000       4.36645000      -9.84873000       0.06937178       0.34291419       0.31621868
O        4.70900000       4.36645000      -9.84891000       0.01326066      -0.35092233       0.14803617
O        1.75414000       6.13611000      -1.75417000      -0.51865085       0.73891822      -0.82879204
O        4.65197000       6.40361000      -2.03276000       1.50539832      -1.48564017       1.09719672
O        1.66772000       6.23376000      -7.13122000      -0.95808067      -1.35031180       0.82976000
O        4.71293000       6.37067000      -7.24982000      -0.55279926      -1.39282129       0.88405222
O        3.24829000       7.33946000      -4.62391000      -0.37740420       0.09687266      -1.31421372
O        0.06104000       7.38482000      -4.32730000       0.10475037      -0.17295433      -0.58479874
O        3.23858000       7.45680000      -9.81381000      -0.46605167      -0.33617013       0.01989194
O        0.03283000       7.35134000      -9.74720000      -0.98026737      -0.17106926       0.09348573
O        6.22974000       9.51077000      -1.99897000      -0.30710955      -0.90686798       0.64988268
O        2.97637000       9.15589000      -2.01077000       0.77829523      -0.48391111       1.30581828
O        0.12188000       8.99433000      -6.94841000       0.40124475       0.35234772       0.29757281
O        2.91483000       9.07823000      -7.16478000       2.05404581       0.67040677       0.55599551
O        1.84587000      10.53224000      -4.49954000      -0.27468171       0.22767034       0.28997353
O        4.89174000      10.09079000      -4.70628000      -0.08411967       0.89993300       0.21597965
O        1.71624000      10.41072000      -9.88892000      -0.42611055      -1.07631455       0.16296052
O        4.93243000      10.19480000      -9.52090000      -0.13504965       0.48834410      -0.19590875
Zn       1.56967000       0.37493000      -0.00603000       0.00796685       0.98728302      -1.40136169
Zn       4.70901000       0.37493000      -0.00622000      -0.00820385       0.97304198      -1.40646959
Zn       1.56967000       0.37493000      -5.24059000      -0.00015610       0.98384954      -1.41211911
Zn       4.70901000       0.37493000      -5.24077000      -0.00097067       0.97611610      -1.41166109
Zn       3.13933000       1.37281000      -2.62340000       0.01084956      -0.19728398       0.68838326
Zn       6.27867000       1.37281000      -2.62359000      -0.00863959      -0.23440040       0.67180450
Zn       3.13933000       1.37281000      -7.85796000      -0.00141481      -0.17840238       0.69664807
Zn       6.27867000       1.37281000      -7.85814000       0.00309683      -0.21337292       0.69369062
Zn       0.00000000       3.36856000      -0.00594000       0.25461998      -0.40464276      -0.26183817
Zn       3.13934000       3.36856000      -0.00613000      -0.31459766      -0.60725337      -0.28135424
Zn       0.00000000       3.36856000      -5.24050000       0.14142322      -0.49386844      -0.27568482
Zn       3.13934000       3.36856000      -5.24068000      -0.13563180      -0.38475385      -0.32753032
Zn       1.56967000       4.36645000      -2.62331000       0.04462941      -0.07547282       0.13039495
Zn       4.70900000       4.36645000      -2.62350000      -0.03974161       0.24796310       0.20304305
Zn       1.56967000       4.36645000      -7.85787000       0.05375197      -0.06443370       0.11459237
Zn       4.70900000       4.36645000      -7.85805000      -0.04567223       0.62521418       0.45138887
Zn       1.56400000       6.43891000     -10.26398000       0.71440848      -0.81105496      -0.55557836
Zn       4.42944000       6.12837000      -0.03369000       1.00416573       1.18405310      -0.25344949
Zn       1.54868000       6.41236000      -5.09459000       0.52733582      -0.49630796      -0.51795115
Zn       4.84426000       6.25762000      -5.10687000      -0.19119711       0.80271545      -0.85717824
Zn       3.16380000       7.20168000      -2.79806000      -1.33568872       0.70975296       1.53625877
Zn       0.15712000       7.14875000      -2.39568000      -0.02658484       0.58750019       0.20827193
Zn       3.01416000       7.25255000      -7.85914000       1.86026284       0.72071497      -0.15831380
Zn       0.08352000       7.12793000      -7.71237000      -0.36977405       0.78680684      -0.69810383
Zn       0.01870000       9.19429000     -10.43198000       1.01516114       1.00825431      -0.54027466
Zn       3.40667000       9.43500000     -10.31892000      -1.37058682       0.13352529      -0.55117774
Zn       0.34588000       9.46866000      -4.93589000      -0.00247651      -0.76632101      -0.80523016
Zn       3.23358000       9.44118000      -5.22729000      -0.60188448      -0.79729698      -1.03219576
Zn       1.59259000      10.28111000      -2.62357000      -0.68660130      -0.05329211      -0.08780211
Zn       4.49435000       9.72523000      -2.91712000       1.17306916       0.38236440       0.39721472
Zn       1.47799000       9.82717000      -8.10258000      -0.08564685       0.60879230      -0.83028421
Zn       4.94217000       9.87701000      -7.70063000      -1.62712080      -0.46126145       0.11789209
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.92904094 magmom=-0.0007036 free_energy=-276.9326236 stress="-0.00992263385547462 0.002298559891706042 0.001423307274862964 0.002298559891706042 0.015182825116904865 -0.004655794600395158 0.001423307274862964 -0.004655794600395158 0.008412766142642743" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00435819      -0.00802024       0.73884555
O        4.70901000       0.37493000      -1.99708000       0.00425472      -0.00713508       0.73916924
O        1.56967000       0.37493000      -7.23145000      -0.00496301       0.00777795       0.71955136
O        4.70901000       0.37493000      -7.23163000       0.00718783      -0.00162415       0.71853304
O        3.13933000       1.37281000      -4.61426000       0.01410758      -0.13387615       0.10454187
O        6.27867000       1.37281000      -4.61445000      -0.01279152      -0.15375318       0.09626561
O        3.13933000       1.37281000      -9.84882000      -0.00585635      -0.11512232       0.10010092
O        6.27867000       1.37281000      -9.84900000      -0.00139200      -0.08411635       0.11090449
O        0.00000000       3.36856000      -1.99680000       0.08198862      -0.72268487       0.06029566
O        3.13934000       3.36856000      -1.99698000       0.13747376      -0.69767135       0.04048984
O        0.00000000       3.36856000      -7.23136000      -0.05074230      -0.52069476      -0.01162136
O        3.13934000       3.36856000      -7.23154000       0.09381577      -0.66164087       0.01032047
O        1.56967000       4.36645000      -4.61417000      -0.12139908       0.39906751       0.24262950
O        4.70900000       4.36645000      -4.61435000       0.14049999      -0.14329717       0.10917570
O        1.56967000       4.36645000      -9.84873000       0.10637759       0.60788888       0.43251856
O        4.70900000       4.36645000      -9.84891000      -0.27433513       0.31265181       0.01531409
O        1.77013000       6.12400000      -1.75582000      -0.24962331       0.86942885      -0.13156613
O        4.87705000       6.07282000      -1.94726000      -0.27568157       2.01949854       0.65402038
O        1.66550000       6.09791000      -7.05210000      -0.14676471       1.70003035      -1.06430061
O        4.70960000       6.23095000      -7.24987000      -0.16693433       0.51263602       0.44218227
O        3.21007000       7.20655000      -4.66768000      -0.81079365       1.54027256       1.24211833
O        0.01471000       7.42132000      -4.42961000       0.05859534      -0.34128540       0.51626087
O        3.18190000       7.50965000      -9.90879000      -1.24545583      -1.52698763       1.99208618
O        6.16680000       7.24749000      -9.84569000      -0.51130669       0.82147078       0.50375198
O        0.09642000       9.32276000      -1.88720000      -0.82114777      -0.19618775      -1.19269047
O        3.09293000       8.98855000      -1.83083000       0.57899862       1.27057249      -0.57160317
O        0.00014000       8.83929000      -6.79675000       0.81724242       0.19867002      -3.21912845
O        3.06138000       9.25357000      -7.12378000      -0.55043736      -0.79091707      -1.23476207
O        1.90088000      10.51775000      -4.62722000      -1.53763912       0.10746935       1.85948722
O        4.92069000      10.11853000      -4.60635000      -0.57367638       1.06066410      -0.51906796
O        1.59791000      10.44153000      -9.79916000       0.06895685      -1.36066569       0.13683316
O        4.79760000      10.32616000      -9.55586000       0.63811507      -0.57799321       1.05531680
Zn       1.56967000       0.37493000      -0.00603000       0.00892513       0.99264510      -1.41159130
Zn       4.70901000       0.37493000      -0.00622000      -0.00963272       0.99354339      -1.41234687
Zn       1.56967000       0.37493000      -5.24059000      -0.00375233       1.00823797      -1.39234684
Zn       4.70901000       0.37493000      -5.24077000       0.00237643       0.99897952      -1.39289726
Zn       3.13933000       1.37281000      -2.62340000       0.00047442      -0.12498172       0.69607495
Zn       6.27867000       1.37281000      -2.62359000       0.00619655      -0.10999578       0.69513234
Zn       3.13933000       1.37281000      -7.85796000       0.00326699      -0.12305945       0.70905003
Zn       6.27867000       1.37281000      -7.85814000      -0.00205360      -0.16787271       0.70378221
Zn       0.00000000       3.36856000      -0.00594000       0.02759803      -0.34234413      -0.40492167
Zn       3.13934000       3.36856000      -0.00613000      -0.07848825      -0.57699987      -0.34585136
Zn       0.00000000       3.36856000      -5.24050000       0.15139120      -0.43460128      -0.24228092
Zn       3.13934000       3.36856000      -5.24068000      -0.15573751      -0.34320076      -0.31528124
Zn       1.56967000       4.36645000      -2.62331000      -0.00821302      -0.26850023       0.06256451
Zn       4.70900000       4.36645000      -2.62350000      -0.10091990      -1.79928179      -0.39106182
Zn       1.56967000       4.36645000      -7.85787000       0.05463416      -0.98163072      -0.01619376
Zn       4.70900000       4.36645000      -7.85805000      -0.08362879      -0.23130477       0.15271967
Zn       1.55289000       6.42716000     -10.10457000       0.10120142      -1.26901948      -1.62090330
Zn       4.36977000       6.23502000      -0.01978000       2.24840140      -1.15800495      -0.12288213
Zn       1.50288000       6.41648000      -5.12823000       0.21351128      -0.80424372       0.23833746
Zn       4.75106000       6.26545000      -5.06370000       1.04367377      -0.11008262      -1.06833544
Zn       3.30907000       7.10101000      -2.57092000      -0.74791608       0.37621954      -0.56809221
Zn       0.18078000       7.11174000      -2.43397000       0.39745178       0.80107891      -0.23323904
Zn       3.13067000       7.31247000      -7.80322000       0.28551028      -0.64399689       0.49602382
Zn       0.08421000       7.09538000      -7.83147000      -0.32485920      -0.32692551       0.06227458
Zn       6.25575000       9.31315000      -0.00082000       0.38912459       0.63661092       0.94826325
Zn       3.38161000       9.29391000     -10.23871000      -1.16726423       2.48475323      -0.96607489
Zn       0.29742000       9.47603000      -5.12896000       1.28143091       0.02034700       2.17042546
Zn       3.25718000       9.43661000      -5.28383000       0.44619386      -1.00105405       1.01227333
Zn       1.60385000      10.25182000      -2.63431000       0.21151109      -1.10296227      -0.78112385
Zn       4.47340000       9.85879000      -2.89881000       0.50613174      -0.89171859       1.95068652
Zn       1.41355000       9.79685000      -8.06314000      -0.03084463       0.23265449      -0.04298791
Zn       4.83398000       9.70629000      -7.64801000      -0.05672698       0.88228525      -1.86516928
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.77807553 magmom=9.96e-05 free_energy=-276.77901311 stress="-0.01082603975418089 -0.004277732012203383 0.0004247310447335171 -0.004277732012203383 0.016786561912612824 0.000538906353263896 0.0004247310447335171 0.000538906353263896 0.004001861496891967" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.01521646       0.00281842       0.72733945
O        4.70901000       0.37493000      -1.99708000      -0.00561128       0.01312276       0.72890017
O        1.56967000       0.37493000      -7.23145000      -0.00660584       0.00554242       0.72882411
O        4.70901000       0.37493000      -7.23163000       0.00561334       0.01735897       0.72613374
O        3.13933000       1.37281000      -4.61426000       0.01098488      -0.11707879       0.11247528
O        6.27867000       1.37281000      -4.61445000      -0.01458967      -0.12124508       0.09020341
O        3.13933000       1.37281000      -9.84882000      -0.02509117      -0.11875234       0.08901212
O        6.27867000       1.37281000      -9.84900000       0.01138726      -0.10493581       0.10983340
O        0.00000000       3.36856000      -1.99680000       0.22731510      -0.72250970      -0.00708720
O        3.13934000       3.36856000      -1.99698000       0.07714578      -0.44516303       0.01012302
O        0.00000000       3.36856000      -7.23136000       0.03128012      -0.46744713       0.03753476
O        3.13934000       3.36856000      -7.23154000      -0.06231633      -0.62712844       0.05502003
O        1.56967000       4.36645000      -4.61417000      -0.08966510       0.47680596       0.17703063
O        4.70900000       4.36645000      -4.61435000      -0.01963641       0.01758948       0.36793563
O        1.56967000       4.36645000      -9.84873000      -0.12571210       0.18732384       0.32537701
O        4.70900000       4.36645000      -9.84891000      -0.33930681       0.11730853       0.26972789
O        1.74509000       6.26736000      -1.78942000       0.62465694      -0.96344588       0.53563104
O        5.10782000       6.03284000      -1.72423000      -1.38546391       0.62020177      -1.54369043
O        1.61111000       6.23679000      -7.15598000       0.32673983       0.06242523      -0.10137072
O        4.65934000       6.16143000      -7.12371000       0.63265655       0.77276528       0.33466349
O        3.05082000       7.36001000      -4.49995000       0.95798614       0.20070220       0.34148413
O        6.24946000       7.39277000      -4.46132000      -0.23785569       0.07024623      -0.09085588
O        2.94801000       7.34530000      -9.62129000       1.88738466       1.13451221      -0.07143618
O        5.88169000       7.34275000      -9.81910000       1.86681668       0.40027598       0.41564037
O        0.06992000       9.08488000      -1.96065000       0.01220517       1.28732100       0.10747331
O        3.33079000       9.04098000      -1.71284000      -1.11304077       0.14002760       0.02232846
O        0.07289000       8.78593000      -7.13928000      -0.31360222       0.85752383       2.05993663
O        3.02972000       9.26953000      -7.20606000      -1.31622283      -0.64128041       1.05029767
O        1.66706000      10.52681000      -4.42683000       0.79551278      -0.26127633      -1.67183913
O        4.78549000      10.38176000      -4.58870000       0.62326000      -0.51781645      -0.19585961
O        1.51507000      10.20499000      -9.73122000       1.42360603       0.35985181      -1.37663885
O        4.78146000      10.35150000      -9.40070000      -0.24871855      -0.71785014      -1.08526421
Zn       1.56967000       0.37493000      -0.00603000       0.00158125       0.98417561      -1.40940140
Zn       4.70901000       0.37493000      -0.00622000      -0.00115575       0.99669305      -1.40940992
Zn       1.56967000       0.37493000      -5.24059000      -0.00263671       0.99412664      -1.41119762
Zn       4.70901000       0.37493000      -5.24077000       0.00234834       0.98712764      -1.40915566
Zn       3.13933000       1.37281000      -2.62340000      -0.00241913      -0.20721376       0.68288380
Zn       6.27867000       1.37281000      -2.62359000       0.01327703      -0.12496304       0.70761172
Zn       3.13933000       1.37281000      -7.85796000       0.00043285      -0.14014946       0.70485171
Zn       6.27867000       1.37281000      -7.85814000      -0.00044488      -0.18937356       0.69037423
Zn       0.00000000       3.36856000      -0.00594000      -0.15531491      -0.32481444      -0.39177436
Zn       3.13934000       3.36856000      -0.00613000       0.13763698      -0.52075674      -0.26351975
Zn       0.00000000       3.36856000      -5.24050000       0.11346010      -0.47141312      -0.28295809
Zn       3.13934000       3.36856000      -5.24068000      -0.11369657      -0.41474816      -0.35286660
Zn       1.56967000       4.36645000      -2.62331000      -0.00535801       0.23224326       0.32277466
Zn       4.70900000       4.36645000      -2.62350000       0.01630014      -0.79730334      -0.05392915
Zn       1.56967000       4.36645000      -7.85787000       0.15602887      -0.32362745       0.44427351
Zn       4.70900000       4.36645000      -7.85805000      -0.10298347      -0.39926981      -0.07699721
Zn       1.54136000       6.33187000     -10.02875000      -2.72568830      -1.17145014      -2.10353012
Zn       4.41627000       6.30230000      -0.00642000       0.23912123      -0.57651944       1.33175015
Zn       1.46830000       6.37697000      -5.15829000       0.39487001      -0.43048980      -0.09131261
Zn       4.69233000       6.28112000      -5.07497000      -0.17132990       0.66357764      -0.36488873
Zn       3.41366000       7.02408000      -2.35396000      -0.31986542       0.94078714      -1.06341901
Zn       0.22255000       7.12210000      -2.48737000      -0.13405363       1.40077613      -0.46767575
Zn       3.27810000       7.34528000      -7.71909000      -0.74120443      -1.05032804       0.73700667
Zn       0.06624000       7.04304000      -7.96412000      -0.89150462      -0.90075910       0.16534991
Zn       6.23037000       9.47347000      -0.00634000      -0.91649351      -0.50780827      -0.34811555
Zn       3.28346000       9.25561000     -10.20180000      -0.27199875       1.21623880      -0.05133613
Zn       0.30924000       9.46745000      -5.24916000      -1.22642932      -0.45637280       1.03515388
Zn       3.29885000       9.37635000      -5.30065000      -0.68301895       0.03666913       1.57823081
Zn       1.62031000      10.15833000      -2.67848000      -0.44825831      -1.86781296       1.62427003
Zn       4.49282000       9.95895000      -2.78887000       1.66487970      -0.38897236      -0.67198822
Zn       1.33828000       9.77728000      -8.02107000       0.72375762       0.61694299       0.08835799
Zn       4.73764000       9.57419000      -7.69738000       1.22383142       1.27699378      -1.16829672
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.66749612 magmom=0.000295 free_energy=-276.67054464 stress="-0.01089806044060333 -2.3873329259355525e-05 -0.0009266706621013255 -2.3873329259355525e-05 0.0178098694485706 0.0017914641574078322 -0.0009266706621013255 0.0017914641574078322 0.004896178316522343" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.01074344       0.02666828       0.73445602
O        4.70901000       0.37493000      -1.99708000       0.00009791       0.02762239       0.73648650
O        1.56967000       0.37493000      -7.23145000      -0.00327618       0.04295226       0.71163463
O        4.70901000       0.37493000      -7.23163000       0.00535078       0.04819749       0.70951461
O        3.13933000       1.37281000      -4.61426000      -0.00452139      -0.10117561       0.09883368
O        6.27867000       1.37281000      -4.61445000       0.00062952      -0.10911563       0.08469453
O        3.13933000       1.37281000      -9.84882000      -0.02046851      -0.05095293       0.10457958
O        6.27867000       1.37281000      -9.84900000       0.00754565      -0.05294570       0.11704391
O        0.00000000       3.36856000      -1.99680000       0.14564991      -0.56814220       0.05357225
O        3.13934000       3.36856000      -1.99698000       0.12481604      -0.46313176       0.07403446
O        0.00000000       3.36856000      -7.23136000       0.05625597      -0.35002586      -0.01108448
O        3.13934000       3.36856000      -7.23154000      -0.03622581      -0.40268736      -0.01030808
O        1.56967000       4.36645000      -4.61417000      -0.02466251       0.43248400       0.10581415
O        4.70900000       4.36645000      -4.61435000      -0.11766882       0.09844270       0.35733253
O        1.56967000       4.36645000      -9.84873000      -0.11947472      -1.01544019       0.47592289
O        4.70900000       4.36645000      -9.84891000      -0.14203920       0.31170093       0.36346751
O        1.79877000       6.23057000      -1.72099000      -0.72536453      -0.39202578       0.07175767
O        5.05030000       6.16727000      -1.78749000       0.37821253      -0.85479233      -0.22378958
O        1.62539000       6.36886000      -7.25379000       0.07884102      -1.49585679       1.05956718
O        4.74816000       6.23069000      -6.97756000       0.57429485      -0.85167202      -1.22656181
O        3.07647000       7.52596000      -4.27613000       0.21551250      -1.37792990      -0.56168986
O        6.18897000       7.36447000      -4.49116000       0.71637093      -0.13533913      -0.01971635
O        2.99753000       7.31733000      -9.44666000       0.29734737      -0.44032015      -2.08686105
O        5.97778000       7.48842000      -9.77187000       0.67871027      -0.45976505      -1.37025793
O        0.02948000       9.12666000      -2.02200000      -0.34317006       0.68837788       0.96797559
O        3.32661000       9.14101000      -1.64163000      -0.81812417      -0.03591126      -0.99595276
O        0.01702000       8.84142000      -7.09023000      -0.57543171      -0.06056889       0.46967216
O        2.80464000       9.13121000      -7.07598000       1.98115219       0.23715183       0.03484358
O        1.60557000      10.47051000      -4.48281000       1.04288986      -0.47560633       0.22190160
O        4.78930000      10.50601000      -4.63014000       0.04259265      -1.30793074       0.64612233
O        1.63120000      10.06492000      -9.86525000      -2.40883786       1.55736849       1.23979844
O        4.73024000      10.24955000      -9.47506000      -0.25850750       0.49600284      -0.53111099
Zn       1.56967000       0.37493000      -0.00603000      -0.00166645       0.95696945      -1.42308239
Zn       4.70901000       0.37493000      -0.00622000       0.00360926       0.96564757      -1.42532414
Zn       1.56967000       0.37493000      -5.24059000       0.00266600       0.97433626      -1.39307782
Zn       4.70901000       0.37493000      -5.24077000      -0.00076306       0.97619717      -1.39205076
Zn       3.13933000       1.37281000      -2.62340000       0.00762431      -0.20804463       0.68124038
Zn       6.27867000       1.37281000      -2.62359000       0.00408575      -0.16774040       0.69701477
Zn       3.13933000       1.37281000      -7.85796000       0.00103091      -0.22350117       0.69632758
Zn       6.27867000       1.37281000      -7.85814000       0.00196097      -0.25356015       0.68282055
Zn       0.00000000       3.36856000      -0.00594000      -0.13934799      -0.51786592      -0.43199865
Zn       3.13934000       3.36856000      -0.00613000       0.10738041      -0.53967864      -0.36265630
Zn       0.00000000       3.36856000      -5.24050000      -0.04330918      -0.43436783      -0.21088525
Zn       3.13934000       3.36856000      -5.24068000       0.03704090      -0.42107451      -0.24044367
Zn       1.56967000       4.36645000      -2.62331000       0.04547534       0.42978806       0.40435812
Zn       4.70900000       4.36645000      -2.62350000       0.15125493      -0.22214204       0.08284086
Zn       1.56967000       4.36645000      -7.85787000       0.20535540       0.21697295       0.63354290
Zn       4.70900000       4.36645000      -7.85805000      -0.13099346       0.06105703       0.27436124
Zn       1.42071000       6.21549000     -10.06671000       0.17167147       1.97334865      -1.47341546
Zn       4.48500000       6.33004000     -10.39949000       0.17661539       0.06252139       0.92756906
Zn       1.45780000       6.32436000      -5.18699000       0.48653877       0.64675481      -0.00491844
Zn       4.63698000       6.32723000      -5.09742000      -0.36921461       0.58755505       1.33622647
Zn       3.48022000       7.01147000      -2.22452000      -1.87263820       2.15488010      -1.68217139
Zn       0.26011000       7.19789000      -2.55536000       0.37442087       0.46810135       0.04653464
Zn       3.36866000       7.32411000      -7.60087000      -1.42883291      -0.39833044       0.33042158
Zn       0.00870000       6.96136000      -8.05672000      -0.06047060       0.36480472       2.01684747
Zn       6.17186000       9.59118000      -0.02195000       0.24970213      -0.88357013      -0.79242820
Zn       3.19103000       9.28550000     -10.18008000       1.70147694      -0.96591561      -0.53906736
Zn       0.26203000       9.44103000      -5.29037000      -1.17769839       0.11534803       1.49608116
Zn       3.30232000       9.32832000      -5.23216000      -0.33365646       0.99380489       1.65251552
Zn       1.61996000       9.98464000      -2.65662000       0.69292156      -0.61027239      -0.25868463
Zn       4.59014000      10.02133000      -2.71737000       0.87344691      -0.27783904      -1.66827721
Zn       1.31293000       9.80585000      -8.00876000       0.57169764       0.52605141      -1.46671409
Zn       4.71155000       9.52360000      -7.79703000      -1.06662498       0.68413055       0.40480056
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.24900305 magmom=6.45e-05 free_energy=-277.24960821 stress="-0.012312793922900814 0.002186295570990771 -0.0003483968263881435 0.002186295570990771 0.015830402061001038 -0.002118854148742301 -0.0003483968263881435 -0.002118854148742301 0.003276473412387469" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.01256122      -0.00664325       0.75176991
O        4.70901000       0.37493000      -1.99708000      -0.00299851      -0.00784689       0.75133329
O        1.56967000       0.37493000      -7.23145000       0.00230394       0.02414544       0.70857039
O        4.70901000       0.37493000      -7.23163000       0.00332842       0.02660117       0.70931957
O        3.13933000       1.37281000      -4.61426000      -0.01022143      -0.14897487       0.09280392
O        6.27867000       1.37281000      -4.61445000       0.00496704      -0.15230959       0.08244738
O        3.13933000       1.37281000      -9.84882000      -0.01035565      -0.04019364       0.11053669
O        6.27867000       1.37281000      -9.84900000       0.00037987      -0.06508103       0.11867501
O        0.00000000       3.36856000      -1.99680000       0.12811525      -0.77639342       0.11147702
O        3.13934000       3.36856000      -1.99698000       0.13407776      -0.59146578       0.11094797
O        0.00000000       3.36856000      -7.23136000       0.08747374      -0.51729594      -0.06380133
O        3.13934000       3.36856000      -7.23154000       0.06591265      -0.47875866      -0.06751330
O        1.56967000       4.36645000      -4.61417000       0.01457593       0.29164098       0.20598796
O        4.70900000       4.36645000      -4.61435000      -0.15355127       0.36136725       0.05246348
O        1.56967000       4.36645000      -9.84873000      -0.05984896      -0.80638327       0.66321243
O        4.70900000       4.36645000      -9.84891000       0.04930205       0.46128916       0.31844988
O        1.73216000       6.12367000      -1.65337000      -0.00248462       1.05208683      -1.29318201
O        5.04454000       6.14861000      -1.93336000       0.05651553       0.63737030       0.90357965
O        1.67060000       6.21292000      -7.15198000       0.00563648       0.34699640      -0.40870785
O        4.92137000       6.14247000      -7.03697000      -1.63191800      -0.27172932       0.57428698
O        3.16145000       7.40998000      -4.18910000      -0.50652121      -0.39016200      -0.89618345
O        6.27149000       7.31987000      -4.52321000       0.14734741       0.37497531       0.15771825
O        3.11355000       7.26080000      -9.65852000      -1.12217666       0.88408502       1.00275104
O        6.25369000       7.52795000      -9.93384000      -0.75510243      -0.45362545       0.93638296
O        6.22022000       9.32667000      -1.89701000       0.73272383      -0.86459654      -0.77020751
O        3.14144000       9.21929000      -1.74505000       1.70279113      -0.48102628       0.38009794
O        6.07100000       8.84914000      -6.95088000       1.58537979       0.06463999      -1.98279826
O        2.97570000       9.05848000      -6.96210000      -0.66144836       0.82561679      -1.08046389
O        1.74565000      10.31140000      -4.54442000      -1.07133169      -0.25706616       1.12231626
O        4.82279000      10.35553000      -4.54398000       0.26558885       0.04482307      -0.42468226
O        1.44144000      10.23140000      -9.80035000       1.24702446       0.61141914      -0.32583985
O        4.61902000      10.25992000      -9.64207000       0.10587781       0.63892924       1.26802922
Zn       1.56967000       0.37493000      -0.00603000      -0.00905389       0.97391448      -1.43749167
Zn       4.70901000       0.37493000      -0.00622000       0.00858558       0.97700018      -1.43855025
Zn       1.56967000       0.37493000      -5.24059000       0.00167468       0.99797076      -1.38695036
Zn       4.70901000       0.37493000      -5.24077000      -0.00224222       1.00347325      -1.38763538
Zn       3.13933000       1.37281000      -2.62340000       0.00768410      -0.14706157       0.68801256
Zn       6.27867000       1.37281000      -2.62359000       0.00086068      -0.10121769       0.70839047
Zn       3.13933000       1.37281000      -7.85796000       0.00258835      -0.19855812       0.71349864
Zn       6.27867000       1.37281000      -7.85814000       0.00221866      -0.20208487       0.70231886
Zn       0.00000000       3.36856000      -0.00594000      -0.08461315      -0.61262738      -0.50950505
Zn       3.13934000       3.36856000      -0.00613000       0.02661437      -0.49065263      -0.45696830
Zn       0.00000000       3.36856000      -5.24050000      -0.11450872      -0.35415318      -0.20125249
Zn       3.13934000       3.36856000      -5.24068000       0.09225962      -0.38615619      -0.19620823
Zn       1.56967000       4.36645000      -2.62331000      -0.01636251       0.18078408       0.25751538
Zn       4.70900000       4.36645000      -2.62350000       0.05618179      -0.35767096      -0.04717871
Zn       1.56967000       4.36645000      -7.85787000       0.18454059      -0.39061929       0.36782156
Zn       4.70900000       4.36645000      -7.85805000      -0.20122554      -0.74801765       0.18119646
Zn       1.30117000       6.19653000     -10.19443000       1.31394178       0.89310189      -0.93842878
Zn       4.56870000       6.34977000     -10.27774000       1.47787888      -0.85608054      -1.27117995
Zn       1.47650000       6.30144000      -5.21367000       0.47027126       0.08964037       0.51870438
Zn       4.56567000       6.40238000      -5.05733000       0.71387963      -0.52243894       0.50984393
Zn       3.44333000       7.11326000      -2.18739000      -1.37864242       0.70441274      -0.61630477
Zn       0.31203000       7.29761000      -2.61852000      -0.22779973      -0.72729113       0.83053096
Zn       3.37720000       7.26796000      -7.47043000      -1.30544231      -1.19539231      -1.13496752
Zn       6.23119000       6.90536000      -8.05583000       1.78336050       1.70248818       0.17252312
Zn       6.11833000       9.65290000      -0.08084000       0.03187676      -0.67503338       0.59927147
Zn       3.15355000       9.27706000     -10.18836000      -1.39125665      -0.66652551      -0.98925933
Zn       0.15663000       9.42478000      -5.23305000       0.24123631       0.38649927       1.66416642
Zn       3.28538000       9.32915000      -5.06894000       0.00686779      -0.13366238       0.54198503
Zn       1.65167000       9.77430000      -2.63864000      -0.48489231       0.87754072      -1.72682872
Zn       4.73415000      10.06785000      -2.73927000      -1.17451435      -0.29103658      -0.01436922
Zn       1.32935000       9.86781000      -8.06449000      -0.02306077      -1.34319206       2.22876119
Zn       4.63368000       9.51774000      -7.88227000      -0.37283113       1.27621241      -0.75123915
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.12526693 magmom=0.0011489 free_energy=-277.12609425 stress="-0.01413366805882679 0.0020402092737864526 0.0022207580511463174 0.0020402092737864526 0.015966227772832572 -0.00026553121202553504 0.0022207580511463174 -0.00026553121202553504 0.001572263368031291" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.01305433       0.01058737       0.74917797
O        4.70901000       0.37493000      -1.99708000      -0.00645284       0.01488512       0.74795053
O        1.56967000       0.37493000      -7.23145000      -0.00015760       0.01254660       0.70983662
O        4.70901000       0.37493000      -7.23163000       0.00698163       0.01082931       0.70998136
O        3.13933000       1.37281000      -4.61426000      -0.00734626      -0.15191748       0.11943004
O        6.27867000       1.37281000      -4.61445000       0.00420674      -0.16104753       0.10600884
O        3.13933000       1.37281000      -9.84882000       0.00006591      -0.04039350       0.08228153
O        6.27867000       1.37281000      -9.84900000      -0.00566317      -0.06233797       0.09438487
O        0.00000000       3.36856000      -1.99680000       0.15127634      -0.64314033       0.14334658
O        3.13934000       3.36856000      -1.99698000       0.05456074      -0.40083027       0.14501790
O        0.00000000       3.36856000      -7.23136000       0.10628125      -0.63129968      -0.09498873
O        3.13934000       3.36856000      -7.23154000       0.03752536      -0.67889615      -0.09010839
O        1.56967000       4.36645000      -4.61417000      -0.02909949       0.08775343       0.27985371
O        4.70900000       4.36645000      -4.61435000      -0.07179073       0.46468875       0.21773191
O        1.56967000       4.36645000      -9.84873000      -0.15913405       0.01902527       0.23044150
O        4.70900000       4.36645000      -9.84891000       0.06681107       0.36745392       0.30014160
O        1.65838000       6.22430000      -1.84137000       0.73919819       0.06699855      -0.09811755
O        5.06103000       6.23187000      -1.89048000      -1.06982711       0.53212115       0.26161369
O        1.70206000       6.11752000      -7.11621000      -0.77849943       0.99969882      -0.59225873
O        4.82435000       6.04484000      -7.03101000       0.19155173       1.52716336       0.44148703
O        3.09152000       7.23185000      -4.26203000      -1.04615845       1.29771924       0.08385129
O        0.09895000       7.36027000      -4.52911000      -1.06607712       0.34483716      -0.31418117
O        3.06312000       7.32958000      -9.72711000       0.25761756      -0.50433543       0.37844187
O        0.05431000       7.52491000      -9.92258000      -1.35037135       0.33121293       1.02248990
O        6.27559000       9.35038000      -1.91545000       0.40447148      -0.94822176       0.05951213
O        3.29506000       9.21324000      -1.80704000       0.28434892       0.21957708       0.16629853
O        6.17657000       8.88629000      -7.18867000       0.15976555       0.22948040       0.66261573
O        3.01522000       9.13300000      -7.03819000      -0.81386264      -0.57348082       0.89566715
O        1.66970000      10.12011000      -4.39591000      -0.31264159       1.11668957      -1.45875495
O        4.85958000      10.21917000      -4.55041000      -1.49097078       1.67696715      -0.35151174
O        1.38834000      10.55044000      -9.75753000       0.61216965      -1.15854589      -0.20370245
O        4.52135000      10.40372000      -9.61381000       0.28206467      -0.12629460      -1.35337245
Zn       1.56967000       0.37493000      -0.00603000      -0.00930621       0.97957660      -1.42219361
Zn       4.70901000       0.37493000      -0.00622000       0.00949618       0.97846457      -1.42012901
Zn       1.56967000       0.37493000      -5.24059000       0.00073765       1.00229714      -1.40160225
Zn       4.70901000       0.37493000      -5.24077000      -0.00074389       1.00713155      -1.40150884
Zn       3.13933000       1.37281000      -2.62340000       0.00285235      -0.19358055       0.65087154
Zn       6.27867000       1.37281000      -2.62359000       0.00450063      -0.13934907       0.67313007
Zn       3.13933000       1.37281000      -7.85796000       0.00101875      -0.13780970       0.74892626
Zn       6.27867000       1.37281000      -7.85814000       0.00392139      -0.16325194       0.72842390
Zn       0.00000000       3.36856000      -0.00594000      -0.04206728      -0.67899488      -0.43977153
Zn       3.13934000       3.36856000      -0.00613000      -0.00335697      -0.48555144      -0.38863798
Zn       0.00000000       3.36856000      -5.24050000      -0.11564717      -0.30803374      -0.22963663
Zn       3.13934000       3.36856000      -5.24068000       0.09659084      -0.35496895      -0.25321790
Zn       1.56967000       4.36645000      -2.62331000      -0.02309678       0.03238853       0.01710110
Zn       4.70900000       4.36645000      -2.62350000       0.16815602       0.39178104       0.13879646
Zn       1.56967000       4.36645000      -7.85787000       0.11194035      -0.95880518       0.03504083
Zn       4.70900000       4.36645000      -7.85805000      -0.23224417      -1.53314611      -0.08000166
Zn       1.26388000       6.21956000     -10.38259000       2.06621950      -0.34645134      -0.38917204
Zn       4.71655000       6.33476000     -10.21410000      -0.52589754       0.16463529      -1.26782018
Zn       1.52315000       6.28421000      -5.21316000       0.18016821      -0.23038132       0.62628947
Zn       4.54614000       6.44314000      -4.98877000       2.48016388      -1.49836501      -0.42677635
Zn       3.32433000       7.26172000      -2.19283000       0.66145882      -0.98263157      -0.27906536
Zn       0.34948000       7.36088000      -2.63858000      -1.52247261      -0.80222914       0.57604699
Zn       3.30786000       7.15740000      -7.39868000      -0.92656658       0.82146523      -1.29964899
Zn       6.25932000       6.93541000      -8.02193000       0.88612327       1.20673865       1.03679008
Zn       6.07210000       9.68205000      -0.09888000       0.31890124       0.45804911       2.02030392
Zn       3.06418000       9.23388000     -10.24577000      -0.78002814       0.95718906      -0.00568123
Zn       0.06660000       9.41461000      -5.09909000       1.64035660      -1.87417962      -2.07467549
Zn       3.27196000       9.32108000      -4.87748000      -0.44234569      -1.07735188      -1.83943522
Zn       1.66495000       9.60219000      -2.69949000       0.65695630       0.59827543       1.55665849
Zn       4.82195000      10.09768000      -2.75919000      -1.18946244      -0.04651702       1.02685065
Zn       1.34822000       9.86028000      -8.02319000       0.33132203      -0.36425745       0.01961714
Zn       4.53809000       9.57974000      -8.00128000       1.02845297       0.32836994       0.71356127
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.47335507 magmom=0.0016432 free_energy=-276.47729469 stress="-0.013007133763813314 -0.004215284021949948 0.00015019252364314615 -0.004215284021949948 0.01588921599498102 0.0008296866042997499 0.00015019252364314615 0.0008296866042997499 0.009316691291217724" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00039711       0.05990531       0.72398397
O        4.70901000       0.37493000      -1.99708000       0.00299204       0.07116761       0.72359976
O        1.56967000       0.37493000      -7.23145000       0.00065942       0.03775960       0.71940443
O        4.70901000       0.37493000      -7.23163000      -0.00143365       0.03722795       0.71995656
O        3.13933000       1.37281000      -4.61426000      -0.00652768      -0.09079897       0.12466310
O        6.27867000       1.37281000      -4.61445000       0.00253398      -0.08189968       0.12988429
O        3.13933000       1.37281000      -9.84882000       0.00227969      -0.04814063       0.08022254
O        6.27867000       1.37281000      -9.84900000      -0.00747941      -0.06944677       0.07686733
O        0.00000000       3.36856000      -1.99680000       0.11024758      -0.23853815       0.06712059
O        3.13934000       3.36856000      -1.99698000       0.01690566      -0.27616378       0.08660987
O        0.00000000       3.36856000      -7.23136000       0.01653546      -0.55532373      -0.01516669
O        3.13934000       3.36856000      -7.23154000      -0.02763646      -0.50624602      -0.01995450
O        1.56967000       4.36645000      -4.61417000      -0.09784296      -0.02761917       0.23022368
O        4.70900000       4.36645000      -4.61435000      -0.06434817       0.38196327       0.52000456
O        1.56967000       4.36645000      -9.84873000      -0.27906437       0.37095445      -0.14760136
O        4.70900000       4.36645000      -9.84891000       0.06717620       0.19777781       0.32097185
O        1.72129000       6.31243000      -2.05434000      -0.72044813      -1.53581864       1.02502870
O        4.87582000       6.42486000      -1.79144000       0.52303172      -1.14825405      -0.75854466
O        1.55255000       6.20090000      -7.19203000      -0.05743305      -0.99493446       0.92168607
O        4.74069000       6.19356000      -6.92846000       0.75627721      -0.55124404      -0.61773374
O        2.89020000       7.30856000      -4.34143000       1.92708005       0.39030989       0.19691964
O        6.26832000       7.44345000      -4.58400000      -0.08975815      -1.18998641       0.44969473
O        3.01795000       7.32208000      -9.70005000      -0.00797863      -0.53199234      -0.23500049
O        6.14762000       7.58113000      -9.72912000       1.13630925      -0.40668230      -1.15226040
O        0.08764000       9.17779000      -1.92471000      -0.74629486       0.55714167       1.14722514
O        3.54846000       9.21929000      -1.77800000      -2.23892282       0.11515287       0.12203084
O        6.26167000       8.94015000      -7.27742000      -2.16161740       0.30522660       1.37027606
O        2.92757000       9.11623000      -6.97507000       1.16149402      -0.39024410      -0.22427086
O        1.53187000      10.17424000      -4.44381000       1.16541049       0.48250106       0.53941645
O        4.69549000      10.40429000      -4.64281000       0.79200749      -0.10226539       1.00041166
O        1.49232000      10.62703000      -9.78674000      -0.25677431      -1.88810676       0.23939340
O        4.48036000      10.51778000      -9.79040000      -0.28418813      -0.80560741       0.35379547
Zn       1.56967000       0.37493000      -0.00603000      -0.00818235       0.95940178      -1.39373176
Zn       4.70901000       0.37493000      -0.00622000       0.00701037       0.95713984      -1.39174656
Zn       1.56967000       0.37493000      -5.24059000       0.00026789       0.96132224      -1.41796409
Zn       4.70901000       0.37493000      -5.24077000      -0.00116620       0.96478102      -1.41811265
Zn       3.13933000       1.37281000      -2.62340000       0.00122236      -0.26376558       0.65156899
Zn       6.27867000       1.37281000      -2.62359000       0.00248609      -0.27875025       0.64848238
Zn       3.13933000       1.37281000      -7.85796000      -0.00101518      -0.19846995       0.72232048
Zn       6.27867000       1.37281000      -7.85814000       0.00027976      -0.18757045       0.71531956
Zn       0.00000000       3.36856000      -0.00594000      -0.02379828      -0.66537888      -0.22620713
Zn       3.13934000       3.36856000      -0.00613000       0.01005258      -0.43441467      -0.26931259
Zn       0.00000000       3.36856000      -5.24050000      -0.09890238      -0.40081901      -0.32249241
Zn       3.13934000       3.36856000      -5.24068000       0.10709933      -0.44132939      -0.30000767
Zn       1.56967000       4.36645000      -2.62331000       0.08575742      -0.08051898      -0.05585679
Zn       4.70900000       4.36645000      -2.62350000       0.06895630       0.76426019       0.37229616
Zn       1.56967000       4.36645000      -7.85787000       0.07375553      -0.39729662       0.04443284
Zn       4.70900000       4.36645000      -7.85805000      -0.03656607       0.08375744       0.51761838
Zn       1.34020000       6.23383000      -0.12037000       0.85893582       0.96232192       1.33827788
Zn       4.84419000       6.32074000     -10.22334000      -1.80570399       0.17992491      -0.84216849
Zn       1.57351000       6.25434000      -5.18304000      -1.04580172       0.02517333      -0.25027389
Zn       4.64501000       6.41070000      -4.93418000      -0.06635844      -0.29267340      -0.07947940
Zn       3.23891000       7.36805000      -2.21844000       1.60818338      -0.42140659      -0.58147883
Zn       0.29502000       7.37966000      -2.62933000      -2.35713955      -0.86029851      -0.18789898
Zn       3.18368000       7.09092000      -7.40394000      -0.14625348       1.98270500      -1.49752948
Zn       0.06473000       7.04130000      -7.93151000      -0.91128815       1.01603750       0.92774045
Zn       6.04585000       9.73013000      -0.00910000       1.18945893       0.09953377       0.49468975
Zn       2.92304000       9.23662000     -10.30996000      -0.00613046       1.02338944       0.52284457
Zn       0.03038000       9.31887000      -5.06305000      -1.02615795       0.24528379      -1.97249136
Zn       3.23155000       9.25215000      -4.78110000      -0.77567140      -0.02038265      -2.12679024
Zn       1.71414000       9.47649000      -2.71502000       1.58659505       1.72064515       0.19921459
Zn       4.85424000      10.12596000      -2.73619000       0.58900865       0.49166259      -1.17999195
Zn       1.40033000       9.83878000      -7.97298000       1.13082249       0.95235464      -1.26166623
Zn       4.48464000       9.66936000      -8.09162000       0.35744868      -0.01439495       0.90153649
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.54512075 magmom=0.0001821 free_energy=-276.54540127 stress="-0.007861399246801442 -0.0005169492172382597 -0.0008314603787782347 -0.0005169492172382597 0.015187204178432112 -0.0018386183968463511 -0.0008314603787782347 -0.0018386183968463511 0.007471922517520236" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00166714       0.05084125       0.70752113
O        4.70901000       0.37493000      -1.99708000       0.00480085       0.03846974       0.70923722
O        1.56967000       0.37493000      -7.23145000       0.00688317       0.01798067       0.74444914
O        4.70901000       0.37493000      -7.23163000      -0.00947658       0.00425745       0.74423914
O        3.13933000       1.37281000      -4.61426000      -0.00228840      -0.06304461       0.11150768
O        6.27867000       1.37281000      -4.61445000       0.00188060      -0.07580806       0.12473394
O        3.13933000       1.37281000      -9.84882000       0.01257238      -0.11376255       0.09570015
O        6.27867000       1.37281000      -9.84900000      -0.01342003      -0.14610921       0.08134573
O        0.00000000       3.36856000      -1.99680000      -0.01550100      -0.31800218      -0.02786613
O        3.13934000       3.36856000      -1.99698000       0.10753691      -0.43607134      -0.00304546
O        0.00000000       3.36856000      -7.23136000      -0.07119668      -0.67439663       0.07842122
O        3.13934000       3.36856000      -7.23154000       0.00685496      -0.48738061       0.06607384
O        1.56967000       4.36645000      -4.61417000      -0.01699119      -0.23330587       0.29411553
O        4.70900000       4.36645000      -4.61435000      -0.08354113       0.19668984       0.52616209
O        1.56967000       4.36645000      -9.84873000      -0.23901704       0.39130056      -0.16686193
O        4.70900000       4.36645000      -9.84891000       0.10980756       0.21256762       0.21608515
O        1.68279000       6.15758000      -2.09093000      -0.32779904       1.72344473      -0.46727763
O        4.77350000       6.38479000      -1.84469000       0.56378087      -0.97174338      -0.49409225
O        1.42511000       6.10181000      -7.07246000       0.89742692       0.51851198       0.20730147
O        4.78033000       6.27315000      -6.95162000      -0.78727810      -0.46231265      -0.63274861
O        3.02924000       7.40692000      -4.37724000       0.28219596      -2.00356064       0.40784221
O        6.19076000       7.35440000      -4.54051000       2.10933006       0.65913963       0.43594902
O        2.98437000       7.20014000      -9.71123000       0.27215041       0.46832746      -0.09134136
O        6.18880000       7.55101000      -9.72520000       0.99917742      -0.31821247      -0.08312482
O        0.04288000       9.10839000      -1.72249000       0.43700924       0.87267300      -1.26374016
O        3.38047000       9.28434000      -1.74625000       0.76401742       0.02116602       0.11477682
O        5.96118000       9.08638000      -7.09135000       1.44984977       0.66255820      -0.63734305
O        3.02678000       9.02790000      -6.94929000      -0.59973979       0.70601813      -0.66378506
O        1.59050000      10.32016000      -4.45519000      -0.96106480      -1.44865947       0.75952356
O        4.63373000      10.58983000      -4.53297000       0.34759335      -1.49628377       0.01992677
O        1.50478000      10.34678000      -9.74974000      -1.77980194       1.60500110       0.83866852
O        4.39014000      10.46983000      -9.92532000       0.00080742      -0.43584517       1.27097493
Zn       1.56967000       0.37493000      -0.00603000      -0.00803507       0.99623659      -1.38581591
Zn       4.70901000       0.37493000      -0.00622000       0.00753191       0.98687247      -1.38655648
Zn       1.56967000       0.37493000      -5.24059000      -0.00060603       0.97138399      -1.43328117
Zn       4.70901000       0.37493000      -5.24077000       0.00045839       0.97130676      -1.43395740
Zn       3.13933000       1.37281000      -2.62340000       0.00661850      -0.21534863       0.69708431
Zn       6.27867000       1.37281000      -2.62359000      -0.00364544      -0.25103423       0.68580711
Zn       3.13933000       1.37281000      -7.85796000      -0.00042287      -0.18631575       0.68727532
Zn       6.27867000       1.37281000      -7.85814000      -0.00146286      -0.12865828       0.69805415
Zn       0.00000000       3.36856000      -0.00594000       0.09701371      -0.50585507      -0.13829618
Zn       3.13934000       3.36856000      -0.00613000      -0.08697177      -0.32878910      -0.20439816
Zn       0.00000000       3.36856000      -5.24050000      -0.04106244      -0.49952345      -0.44960894
Zn       3.13934000       3.36856000      -5.24068000       0.05643767      -0.51769219      -0.36856530
Zn       1.56967000       4.36645000      -2.62331000       0.01892862      -1.31915982      -0.26613096
Zn       4.70900000       4.36645000      -2.62350000      -0.05303214       0.42771032       0.47688830
Zn       1.56967000       4.36645000      -7.85787000       0.01517926      -0.72802522      -0.42236772
Zn       4.70900000       4.36645000      -7.85805000       0.05636829       0.55797300       0.54128868
Zn       1.47357000       6.29752000      -0.25363000       0.13966793       0.33591366       2.95864692
Zn       4.87555000       6.31664000     -10.28374000      -1.46318503       0.15493642      -0.19988879
Zn       1.57800000       6.22825000      -5.15526000      -0.11446337       0.63112830       0.68208533
Zn       4.74095000       6.34099000      -4.89216000      -1.96409998      -1.19733428      -1.38261703
Zn       3.22994000       7.43725000      -2.27909000       0.51252769      -1.60597966      -0.52510404
Zn       0.10858000       7.35052000      -2.62203000      -0.62637670      -0.58783323       0.88879237
Zn       3.04811000       7.12363000      -7.49660000       0.92662312      -0.03181223      -1.10700235
Zn       0.09740000       7.22033000      -7.79384000      -1.40795501       0.57198568      -0.29175891
Zn       6.07992000       9.78256000     -10.34935000      -0.18782553      -0.80467232      -0.22506187
Zn       2.78721000       9.28344000     -10.35301000       2.53222117      -1.75448412      -0.28223251
Zn       6.23722000       9.22765000      -5.13811000       0.02654060       1.95257004      -0.04553760
Zn       3.15194000       9.19348000      -4.80914000       0.70886645       2.42587486      -2.05444191
Zn       1.83983000       9.44144000      -2.70381000      -2.76617116       2.32010426      -1.05910624
Zn       4.90902000      10.17334000      -2.75996000       0.50566563      -0.43290166       0.38469222
Zn       1.50741000       9.85485000      -7.97391000      -0.45949412      -0.76268003       1.67733784
Zn       4.45381000       9.76086000      -8.13225000       0.10926818       0.08965414       0.26044810
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.14255658 magmom=0.0004716 free_energy=-277.14384021 stress="-0.009193943207487853 4.933837441750292e-05 -0.0022231921211167383 4.933837441750292e-05 0.018546855786200724 0.0019090417500117849 -0.0022231921211167383 0.0019090417500117849 -0.002249411103128238" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00245937       0.01106001       0.70794406
O        4.70901000       0.37493000      -1.99708000      -0.00140669       0.03080908       0.70348771
O        1.56967000       0.37493000      -7.23145000       0.00373300      -0.00292698       0.74855433
O        4.70901000       0.37493000      -7.23163000      -0.00547078      -0.01473686       0.74738603
O        3.13933000       1.37281000      -4.61426000       0.01338980      -0.06802010       0.11210171
O        6.27867000       1.37281000      -4.61445000      -0.00851872      -0.09802918       0.11429554
O        3.13933000       1.37281000      -9.84882000       0.01740534      -0.15851267       0.09440854
O        6.27867000       1.37281000      -9.84900000      -0.01412762      -0.18153816       0.09118266
O        0.00000000       3.36856000      -1.99680000       0.05331001      -0.45375134      -0.04642650
O        3.13934000       3.36856000      -1.99698000      -0.01538021      -0.42401901      -0.04691379
O        0.00000000       3.36856000      -7.23136000      -0.08517266      -0.64510212       0.09281503
O        3.13934000       3.36856000      -7.23154000       0.04757423      -0.56406482       0.09629181
O        1.56967000       4.36645000      -4.61417000       0.02633581      -0.69184006       0.48727850
O        4.70900000       4.36645000      -4.61435000       0.13140866      -0.80037464       0.35060590
O        1.56967000       4.36645000      -9.84873000      -0.04887593       0.46754612      -0.16551582
O        4.70900000       4.36645000      -9.84891000       0.09193669       0.30943865       0.06009233
O        1.55724000       6.29339000      -2.16857000       0.49922612       0.38093803       0.63273764
O        4.77116000       6.15120000      -1.97923000      -0.78620824       1.13694185       1.21132139
O        1.51128000       6.08008000      -6.93597000      -0.51678350       1.40905248      -1.71780387
O        4.68949000       6.26791000      -7.11108000       0.24813811       0.46730578       0.14683306
O        3.26024000       7.21149000      -4.34780000      -0.82449772       1.32684984      -0.30979353
O        0.17275000       7.34704000      -4.45183000      -1.42443559       0.66842128      -0.81290204
O        3.03762000       7.18329000      -9.73560000       1.12263533       0.98077204       0.20592135
O        0.15136000       7.44369000      -9.76203000      -0.86853610      -0.25234514       0.40285865
O        0.06547000       9.23846000      -1.74224000      -0.07605096       0.10314644      -0.25221161
O        3.32979000       9.32805000      -1.69365000       0.79752048      -0.71764991      -1.23686433
O        5.92108000       9.38176000      -7.04816000       1.46449939      -0.54750195      -1.41439428
O        3.03100000       9.06833000      -7.03455000       0.06368536      -0.04928670       0.95339757
O        1.47170000      10.18983000      -4.34313000      -0.48820904      -0.14902188      -2.06775622
O        4.63820000      10.47465000      -4.47011000      -0.37072264      -0.83081394      -1.33100352
O        1.33486000      10.31762000      -9.56915000       2.00419966       1.28800980      -0.59786104
O        4.29832000      10.33677000      -9.83003000       0.42771081       0.62996609      -1.10077543
Zn       1.56967000       0.37493000      -0.00603000      -0.00572686       1.01696301      -1.38186457
Zn       4.70901000       0.37493000      -0.00622000       0.00349033       1.00666919      -1.37675964
Zn       1.56967000       0.37493000      -5.24059000      -0.00555312       0.99013647      -1.42582285
Zn       4.70901000       0.37493000      -5.24077000       0.00313488       0.98356405      -1.42660844
Zn       3.13933000       1.37281000      -2.62340000      -0.00796396      -0.20184275       0.69943413
Zn       6.27867000       1.37281000      -2.62359000       0.00720650      -0.19512366       0.69853417
Zn       3.13933000       1.37281000      -7.85796000      -0.00029298      -0.14208437       0.67751060
Zn       6.27867000       1.37281000      -7.85814000      -0.00287968      -0.11531155       0.68261223
Zn       0.00000000       3.36856000      -0.00594000       0.12929849      -0.37754281      -0.14547814
Zn       3.13934000       3.36856000      -0.00613000      -0.11824188      -0.32639251      -0.14975793
Zn       0.00000000       3.36856000      -5.24050000       0.09695911      -0.55694399      -0.43833245
Zn       3.13934000       3.36856000      -5.24068000      -0.10432863      -0.52432557      -0.41070115
Zn       1.56967000       4.36645000      -2.62331000       0.04283748      -0.32810810       0.05460637
Zn       4.70900000       4.36645000      -2.62350000      -0.08738431      -1.02321029       0.10411617
Zn       1.56967000       4.36645000      -7.85787000      -0.08730840      -0.32915437      -0.32633567
Zn       4.70900000       4.36645000      -7.85805000       0.06480845       0.45586105       0.29677534
Zn       1.61469000       6.37769000      -0.23956000      -0.84794337      -0.69289335       1.17292034
Zn       4.82780000       6.32219000     -10.35748000      -0.01415905       0.28454516       0.43605236
Zn       1.57492000       6.23384000      -5.08401000       0.91282362       0.25423775       1.10205736
Zn       4.75724000       6.22336000      -4.92135000       0.68771581       0.66806177      -1.62838940
Zn       3.25573000       7.42521000      -2.37085000       0.11213720      -1.09033202      -0.25193106
Zn       6.15960000       7.29047000      -2.56635000       0.76099431       0.79635254       0.66717937
Zn       2.95787000       7.16114000      -7.65429000       1.07567169      -0.66132161      -0.60893913
Zn       0.04395000       7.43192000      -7.67117000      -0.74830992      -1.23069864      -0.59669390
Zn       6.08614000       9.78495000     -10.24369000      -2.20409512      -1.53841084      -1.78032012
Zn       2.75442000       9.26325000     -10.39368000       0.15067732      -0.43525714       1.07901292
Zn       6.16301000       9.23451000      -5.21258000       0.19121432       0.84738985       1.70166961
Zn       3.10457000       9.24002000      -4.94894000       0.46977797       0.28704398      -0.67150327
Zn       1.83137000       9.52980000      -2.74188000      -1.43294812       0.67003331       1.25391694
Zn       4.99984000      10.19672000      -2.75519000       0.30880120      -0.77410830       1.42122487
Zn       1.59387000       9.83665000      -7.88975000      -1.23431161      -0.03651781       1.66298264
Zn       4.43301000       9.85512000      -8.14522000       0.40312658      -0.24200045       2.04954046
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.23531501 magmom=0.0002988 free_energy=-277.23539449 stress="-0.014529103943844043 0.00024118540676685928 0.0014022610121961407 0.00024118540676685928 0.017886070429420663 0.0011756868097722278 0.0014022610121961407 0.0011756868097722278 0.007417800931376567" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00140153       0.04897471       0.69023216
O        4.70901000       0.37493000      -1.99708000       0.00085591       0.06313354       0.68650188
O        1.56967000       0.37493000      -7.23145000       0.00574470       0.00545565       0.75625527
O        4.70901000       0.37493000      -7.23163000      -0.00467225       0.00821255       0.75669344
O        3.13933000       1.37281000      -4.61426000       0.01258979      -0.03154856       0.11282482
O        6.27867000       1.37281000      -4.61445000      -0.00319215      -0.05006282       0.11979850
O        3.13933000       1.37281000      -9.84882000       0.01212894      -0.20987341       0.09585570
O        6.27867000       1.37281000      -9.84900000      -0.00508941      -0.19766952       0.08878312
O        0.00000000       3.36856000      -1.99680000       0.09524956      -0.29520691      -0.13608879
O        3.13934000       3.36856000      -1.99698000      -0.13362137      -0.31530280      -0.14078958
O        0.00000000       3.36856000      -7.23136000      -0.02183086      -0.49572192       0.18590511
O        3.13934000       3.36856000      -7.23154000      -0.03750452      -0.41632373       0.19099792
O        1.56967000       4.36645000      -4.61417000       0.00267049      -0.45331883       0.38466887
O        4.70900000       4.36645000      -4.61435000       0.13242850      -1.36036534       0.51297140
O        1.56967000       4.36645000      -9.84873000       0.20609670       0.51258984      -0.21974588
O        4.70900000       4.36645000      -9.84891000       0.01242838       0.13800096       0.02994538
O        1.52662000       6.51495000      -2.12412000      -0.02859422      -1.18131606       0.57471008
O        4.63832000       6.13166000      -1.87819000       0.10534870       0.10914356       0.44224117
O        1.47037000       6.31708000      -7.08409000      -0.79722275      -0.61164471       0.68832742
O        4.64693000       6.33332000      -7.22597000       0.45854851      -0.13419926       0.65043042
O        3.31977000       7.22955000      -4.39069000      -0.63653108       0.31016703      -0.83234938
O        0.15222000       7.44920000      -4.50845000      -1.43249332      -1.09123298       0.30349266
O        3.26711000       7.35411000      -9.74558000      -0.76467656       0.18300941      -0.49448099
O        0.20563000       7.30738000      -9.71984000      -1.03473645       0.47377043       0.02241869
O        0.11730000       9.35571000      -1.79048000       0.44943002      -0.92832521       1.32545728
O        3.45269000       9.23819000      -1.83286000      -1.06133729       0.11106597      -0.42360591
O        6.16181000       9.53716000      -7.24411000      -1.83834313      -0.98317633       0.98635966
O        3.08216000       9.09206000      -6.96227000       0.86330925      -0.47221550      -1.22615959
O        1.32720000      10.01998000      -4.54279000       2.47112590       0.98988704       0.81471056
O        4.59718000      10.22520000      -4.60055000       0.32203114       1.06181528       1.67649432
O        1.45386000      10.51874000      -9.52330000      -0.32777978      -1.32768090      -0.74447709
O        4.30075000      10.32235000      -9.87949000       0.13688747       0.36141480       0.53788220
Zn       1.56967000       0.37493000      -0.00603000       0.00172779       1.01286026      -1.36751071
Zn       4.70901000       0.37493000      -0.00622000      -0.00290377       1.00918563      -1.36040333
Zn       1.56967000       0.37493000      -5.24059000      -0.00545734       0.97033094      -1.43560261
Zn       4.70901000       0.37493000      -5.24077000       0.00429916       0.96701626      -1.43534418
Zn       3.13933000       1.37281000      -2.62340000      -0.01386728      -0.24251095       0.70510377
Zn       6.27867000       1.37281000      -2.62359000       0.01198585      -0.25163293       0.69608675
Zn       3.13933000       1.37281000      -7.85796000      -0.00286213      -0.17935146       0.64818172
Zn       6.27867000       1.37281000      -7.85814000       0.00008386      -0.14881437       0.66277347
Zn       0.00000000       3.36856000      -0.00594000       0.04912684      -0.23104712      -0.04503014
Zn       3.13934000       3.36856000      -0.00613000      -0.04261242      -0.28124095      -0.05651369
Zn       0.00000000       3.36856000      -5.24050000       0.10397758      -0.64628873      -0.46800611
Zn       3.13934000       3.36856000      -5.24068000      -0.09679383      -0.60042527      -0.43835970
Zn       1.56967000       4.36645000      -2.62331000       0.00600175       0.41014344       0.34217260
Zn       4.70900000       4.36645000      -2.62350000      -0.02778535      -0.84941977       0.12501902
Zn       1.56967000       4.36645000      -7.85787000      -0.21161389       0.65818409       0.02415106
Zn       4.70900000       4.36645000      -7.85805000       0.12173300       0.76221613       0.09104788
Zn       1.70531000       6.41915000      -0.15371000      -0.62545394      -0.47054033       0.76667497
Zn       4.78295000       6.34077000     -10.40032000       1.14259028      -0.07483639       1.17879903
Zn       1.61622000       6.25823000      -4.97293000       0.50607425       0.99673489      -0.68225726
Zn       4.79290000       6.15560000      -5.03620000       0.35607527       2.22778978      -1.50234963
Zn       3.28270000       7.35845000      -2.46850000      -0.80410463       0.38345815      -0.33664232
Zn       5.99695000       7.27461000      -2.48432000       1.89049033       1.06484855      -0.76718496
Zn       2.93859000       7.16726000      -7.83000000       1.29906477       0.05380907       0.15697331
Zn       6.23428000       7.56050000      -7.59276000      -0.33455816      -1.64101149      -0.99456044
Zn       6.01173000       9.71681000     -10.22485000       1.86080823      -0.36667700      -0.45984216
Zn       2.75015000       9.21977000     -10.39013000       0.11898037       0.88189378       0.08426592
Zn       6.09911000       9.28455000      -5.21504000      -0.77209123      -0.64248139      -0.82644546
Zn       3.07943000       9.30301000      -5.11061000      -0.79548020      -0.56728958       1.26730522
Zn       1.73866000       9.65762000      -2.74180000       0.70460538       0.26026142      -0.14058707
Zn       5.07997000      10.18419000      -2.70236000      -2.05866123       0.10513922      -1.67499237
Zn       1.60405000       9.82490000      -7.74354000       0.19742737       1.40241521      -1.48685112
Zn       4.43202000       9.93203000      -8.06916000       0.26134599       0.20582496       0.31366771
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.18664769 magmom=7.3e-05 free_energy=-277.18676628 stress="-0.011716129636585946 -8.999575835028938e-06 0.0013191062911308213 -8.999575835028938e-06 0.018120249760918247 -0.00010065118783188776 0.0013191062911308213 -0.00010065118783188776 0.007458534480445217" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00546992       0.03713347       0.70144184
O        4.70901000       0.37493000      -1.99708000       0.00116435       0.04339830       0.69860115
O        1.56967000       0.37493000      -7.23145000       0.00630515       0.02572079       0.74498698
O        4.70901000       0.37493000      -7.23163000      -0.01038895       0.02215325       0.74394305
O        3.13933000       1.37281000      -4.61426000       0.00089284      -0.08276274       0.09585939
O        6.27867000       1.37281000      -4.61445000       0.00316473      -0.08987409       0.10780135
O        3.13933000       1.37281000      -9.84882000       0.00536709      -0.18270186       0.11259318
O        6.27867000       1.37281000      -9.84900000       0.00216512      -0.17596246       0.09826633
O        0.00000000       3.36856000      -1.99680000       0.03872391      -0.31044484      -0.08868274
O        3.13934000       3.36856000      -1.99698000      -0.13193087      -0.38528326      -0.10612063
O        0.00000000       3.36856000      -7.23136000      -0.01104748      -0.45572877       0.15788200
O        3.13934000       3.36856000      -7.23154000      -0.07283267      -0.29070015       0.15297092
O        1.56967000       4.36645000      -4.61417000      -0.03073988       0.16667121       0.27789637
O        4.70900000       4.36645000      -4.61435000       0.00473219      -0.28069024       0.36143150
O        1.56967000       4.36645000      -9.84873000       0.28445756       0.62514974      -0.01527597
O        4.70900000       4.36645000      -9.84891000      -0.07397033       0.08886956       0.23435725
O        1.50431000       6.47530000      -1.97603000      -0.18048810      -0.79896961      -0.48924727
O        4.53858000       6.16687000      -1.73537000       0.58790165      -0.40471848      -1.60487685
O        1.33628000       6.43192000      -7.11353000       1.42598124      -0.81222000       0.37492567
O        4.67583000       6.35954000      -7.20040000      -0.72795356      -0.82852448      -0.17143607
O        3.22748000       7.33715000      -4.57416000       0.31007152      -0.16077175       0.35783593
O        6.12272000       7.37303000      -4.49698000       1.35758552       0.26393638       0.77553876
O        3.33266000       7.52935000      -9.83391000      -0.92062686      -1.42225009       0.11737982
O        0.05308000       7.28873000      -9.67179000       0.63123461       0.70311856      -0.03951155
O        0.19499000       9.30032000      -1.62903000      -0.91704369      -0.04887076      -1.41061806
O        3.36919000       9.18465000      -2.05359000      -0.16196899       0.53329237       1.15669410
O        6.08752000       9.48029000      -7.23746000       0.82860846       0.05435890       1.10387631
O        3.26533000       9.00283000      -7.08274000      -1.92290118      -0.24460793       0.28693996
O        1.51290000      10.05834000      -4.64784000      -2.40720767       0.90728943       1.10222951
O        4.59650000      10.20309000      -4.43258000      -0.33880845       0.89008920      -1.30410663
O        1.50840000      10.45558000      -9.63022000      -0.87209887      -0.86099327       1.00931237
O        4.34915000      10.39693000      -9.85671000       0.28044341      -0.10704770       0.69249543
Zn       1.56967000       0.37493000      -0.00603000       0.00333041       1.00677935      -1.38187943
Zn       4.70901000       0.37493000      -0.00622000      -0.00585913       1.00735755      -1.37795513
Zn       1.56967000       0.37493000      -5.24059000      -0.00477655       0.97894867      -1.41528699
Zn       4.70901000       0.37493000      -5.24077000       0.00277366       0.98097528      -1.41531426
Zn       3.13933000       1.37281000      -2.62340000      -0.01081500      -0.20459011       0.70634897
Zn       6.27867000       1.37281000      -2.62359000       0.00576497      -0.22754587       0.69408934
Zn       3.13933000       1.37281000      -7.85796000      -0.00338045      -0.22131444       0.63298648
Zn       6.27867000       1.37281000      -7.85814000      -0.00161823      -0.16593444       0.65950050
Zn       0.00000000       3.36856000      -0.00594000      -0.00190127      -0.21707275      -0.11491265
Zn       3.13934000       3.36856000      -0.00613000       0.01386182      -0.28747177      -0.14086357
Zn       0.00000000       3.36856000      -5.24050000       0.05575153      -0.53896685      -0.37617328
Zn       3.13934000       3.36856000      -5.24068000      -0.02180993      -0.51542955      -0.32057054
Zn       1.56967000       4.36645000      -2.62331000      -0.03265199       0.53926994       0.47739983
Zn       4.70900000       4.36645000      -2.62350000      -0.03910707      -0.09440283       0.26350306
Zn       1.56967000       4.36645000      -7.85787000      -0.32683679       0.85531348       0.15389818
Zn       4.70900000       4.36645000      -7.85805000       0.17856382       0.66511650       0.02866720
Zn       1.74473000       6.42876000      -0.03234000      -1.17942818      -0.23113847       0.54490678
Zn       4.80195000       6.35354000     -10.36738000       0.77656279      -0.34627160       1.43653307
Zn       1.67856000       6.32648000      -4.90813000      -1.15018762       0.30135538      -1.16179971
Zn       4.84219000       6.20314000      -5.22219000      -1.13815996       0.35704239      -0.61719771
Zn       3.26263000       7.31069000      -2.57871000      -1.12602755       0.21044728      -0.56287168
Zn       5.95188000       7.31523000      -2.44551000       1.67401670       0.28941898      -0.27589025
Zn       2.98399000       7.16656000      -7.97410000      -0.05718269      -0.53173940       1.32879281
Zn       6.13547000       7.58528000      -7.58059000       0.18104098      -1.44391054      -1.41568643
Zn       6.02699000       9.63000000     -10.23459000       0.94671378      -0.05707376       0.48127499
Zn       2.75465000       9.23009000     -10.38099000       0.78991461       1.71099676      -0.89747296
Zn       6.02786000       9.30672000      -5.24109000       1.08869378      -0.18884729       0.28394452
Zn       3.03771000       9.32754000      -5.19686000       1.85438317      -1.23251309       0.36971562
Zn       1.68869000       9.78385000      -2.73512000       0.18806944       0.09697614      -0.67354587
Zn       5.06019000      10.16482000      -2.71738000      -0.27867397      -0.91031329       1.73377092
Zn       1.61343000       9.88361000      -7.68227000       0.07811654       0.52961205      -1.58959210
Zn       4.45044000      10.01518000      -7.98577000       0.55753647       1.46686761      -2.29370314
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.62753913 magmom=-9.11e-05 free_energy=-277.62995835 stress="-0.0062682199138478405 -0.002270662649030211 -0.003178658453683511 -0.002270662649030211 0.020558799162574824 0.00041631493765459393 -0.003178658453683511 0.00041631493765459393 0.003594109491576973" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00075466      -0.02470033       0.73941337
O        4.70901000       0.37493000      -1.99708000      -0.00275167      -0.01353885       0.73828664
O        1.56967000       0.37493000      -7.23145000       0.00032004       0.01911584       0.71336485
O        4.70901000       0.37493000      -7.23163000      -0.00372259       0.02161934       0.71445596
O        3.13933000       1.37281000      -4.61426000      -0.00743913      -0.15395450       0.08261580
O        6.27867000       1.37281000      -4.61445000       0.01255208      -0.15786542       0.08324691
O        3.13933000       1.37281000      -9.84882000       0.00856075      -0.11050740       0.12514359
O        6.27867000       1.37281000      -9.84900000      -0.00120393      -0.10953282       0.12456136
O        0.00000000       3.36856000      -1.99680000      -0.04589783      -0.64456530       0.07227610
O        3.13934000       3.36856000      -1.99698000      -0.08192884      -0.64462279       0.05501055
O        0.00000000       3.36856000      -7.23136000      -0.04905944      -0.41239340      -0.00147528
O        3.13934000       3.36856000      -7.23154000      -0.05957991      -0.39493907      -0.00831717
O        1.56967000       4.36645000      -4.61417000       0.07006294       0.62621604       0.15083347
O        4.70900000       4.36645000      -4.61435000      -0.00128080       0.44571271      -0.20630851
O        1.56967000       4.36645000      -9.84873000       0.10975409       0.78125081       0.27123549
O        4.70900000       4.36645000      -9.84891000       0.03507300       0.45557439       0.26628938
O        1.44363000       6.25163000      -1.90347000       0.37809032       0.84031283      -0.27252659
O        4.56802000       6.14811000      -1.86873000       0.05567853       1.03285984       0.49932148
O        1.45213000       6.37771000      -7.05410000      -0.26068302      -0.10574823      -0.34893395
O        4.57145000       6.22115000      -7.25222000       0.20688111       0.32842238      -1.44010445
O        3.20468000       7.43691000      -4.70817000       0.75647092      -0.30551019       0.83546413
O        6.05661000       7.30793000      -4.32687000       1.09786033       0.42138987      -1.53816420
O        3.19345000       7.44635000      -9.92997000       0.93397800       0.26094432       0.12715440
O        0.00343000       7.44897000      -9.62453000       0.42415899       0.16859102      -0.22727268
O        0.07937000       9.21608000      -1.70781000       0.26680993       0.35433041      -0.02401406
O        3.22547000       9.23209000      -2.02684000       0.30058448      -0.14080693       1.18627557
O        6.04933000       9.40193000      -7.03257000       0.56605153       0.24375453      -2.44237215
O        3.12226000       8.91987000      -7.25000000       0.44275724       1.39867721       0.99425536
O        1.38142000      10.27830000      -4.55516000       0.09821804      -0.58761132      -0.87415014
O        4.53873000      10.41720000      -4.46271000       0.04528344      -0.45706275      -0.07367619
O        1.38389000      10.19378000      -9.53431000       0.85684576       0.92859508       0.08920523
O        4.45666000      10.47029000      -9.72334000      -0.22816126      -0.11301720      -2.10708631
Zn       1.56967000       0.37493000      -0.00603000      -0.00087587       0.99958207      -1.42183088
Zn       4.70901000       0.37493000      -0.00622000      -0.00096865       0.99645988      -1.42044605
Zn       1.56967000       0.37493000      -5.24059000      -0.00028000       1.00746644      -1.37852750
Zn       4.70901000       0.37493000      -5.24077000      -0.00128951       1.01386974      -1.38011411
Zn       3.13933000       1.37281000      -2.62340000      -0.00435387      -0.09910541       0.70373443
Zn       6.27867000       1.37281000      -2.62359000      -0.00099011      -0.09781481       0.70556020
Zn       3.13933000       1.37281000      -7.85796000      -0.00328563      -0.20453817       0.67245490
Zn       6.27867000       1.37281000      -7.85814000      -0.00172794      -0.19273162       0.67720334
Zn       0.00000000       3.36856000      -0.00594000       0.05548879      -0.38481943      -0.39815291
Zn       3.13934000       3.36856000      -0.00613000      -0.03296003      -0.37422946      -0.40783364
Zn       0.00000000       3.36856000      -5.24050000      -0.00686453      -0.35425489      -0.17723722
Zn       3.13934000       3.36856000      -5.24068000       0.03133151      -0.35161788      -0.18087401
Zn       1.56967000       4.36645000      -2.62331000      -0.08899512       0.28408688       0.38089087
Zn       4.70900000       4.36645000      -2.62350000       0.08396247      -0.20160294      -0.05785826
Zn       1.56967000       4.36645000      -7.85787000      -0.19896894       0.63237284       0.43223132
Zn       4.70900000       4.36645000      -7.85805000       0.13564469      -0.66574371      -0.08496597
Zn       1.71322000       6.41688000     -10.34039000      -1.96324767      -1.31927661      -1.18754528
Zn       4.86755000       6.34191000     -10.25964000      -0.44043215      -0.62840602      -1.08295173
Zn       1.67669000       6.41804000      -4.90775000      -1.94430126      -1.05908667      -1.19442533
Zn       4.83947000       6.29006000      -5.45474000      -0.30790914      -0.27124113       2.61911479
Zn       3.17267000       7.27127000      -2.72835000      -0.45475225      -0.26240855       0.93924195
Zn       6.00770000       7.37643000      -2.42026000       0.98893346      -1.02693238       0.56870650
Zn       3.03476000       7.13288000      -8.05598000      -0.96003382      -0.35268057       1.35382451
Zn       6.04067000       7.51713000      -7.64967000       1.28538746      -0.94184909      -0.40436820
Zn       6.10127000       9.52185000     -10.22368000      -1.15686087      -0.63572287      -0.29960743
Zn       2.81456000       9.33517000     -10.42475000       1.35327303       0.57213421      -0.70518179
Zn       6.00048000       9.31751000      -5.24134000       0.41535462       0.28473486       3.16351201
Zn       3.05776000       9.29888000      -5.24506000      -0.16097305       0.97440106       0.62010571
Zn       1.64767000       9.93139000      -2.76756000      -0.13057157      -0.12663788      -0.12868294
Zn       5.00325000      10.09028000      -2.66090000      -1.43819856      -0.11038443      -0.84365415
Zn       1.64037000       9.98460000      -7.71052000      -1.26434680      -0.27648211       0.05503428
Zn       4.50040000      10.17169000      -7.99104000       0.29028290      -0.77853149       1.55863463
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.60300398 magmom=-0.0001394 free_energy=-276.60493103 stress="-0.005893400463729948 -0.0009467446599255732 -0.0015965795011555822 -0.0009467446599255732 0.020331635424647932 -0.0003388528536441368 -0.0015965795011555822 -0.0003388528536441368 0.009290710716130305" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00099828      -0.00661679       0.75329358
O        4.70901000       0.37493000      -1.99708000      -0.00314822      -0.02236607       0.75355538
O        1.56967000       0.37493000      -7.23145000      -0.00524134       0.02480503       0.69875086
O        4.70901000       0.37493000      -7.23163000       0.00106680       0.03111965       0.70073712
O        3.13933000       1.37281000      -4.61426000      -0.00398217      -0.17594014       0.09021860
O        6.27867000       1.37281000      -4.61445000       0.00908454      -0.18083420       0.08352700
O        3.13933000       1.37281000      -9.84882000       0.00107578      -0.05818254       0.11656363
O        6.27867000       1.37281000      -9.84900000       0.00567009      -0.07513831       0.12347363
O        0.00000000       3.36856000      -1.99680000      -0.10829036      -0.64321301       0.13719270
O        3.13934000       3.36856000      -1.99698000       0.01407650      -0.60644250       0.12144093
O        0.00000000       3.36856000      -7.23136000      -0.10147345      -0.39177451      -0.08166194
O        3.13934000       3.36856000      -7.23154000      -0.01533841      -0.48654656      -0.08185145
O        1.56967000       4.36645000      -4.61417000       0.09996099       0.63792883       0.10518855
O        4.70900000       4.36645000      -4.61435000       0.04201519       0.83059761      -0.55073290
O        1.56967000       4.36645000      -9.84873000      -0.09804150       0.46945369       0.37124694
O        4.70900000       4.36645000      -9.84891000       0.22253280       0.19633636       0.04804961
O        1.45491000       6.18997000      -1.89652000       0.40688026       1.21821307      -0.10603522
O        4.61855000       6.29861000      -1.95175000      -0.33136660      -0.33397367       0.45792973
O        1.54718000       6.27910000      -7.05512000      -0.92636993       0.19059994      -0.44975026
O        4.52593000       6.15546000      -7.51582000       1.40196345       1.24283278       1.54793425
O        3.32774000       7.45542000      -4.68917000      -0.42993485      -0.75570408      -0.38614692
O        6.26253000       7.36087000      -4.41759000      -0.80718045       0.30272345      -0.92503089
O        3.20886000       7.35120000      -9.98985000       0.15886475       0.21319883       0.57295254
O        0.05573000       7.60173000      -9.63153000      -0.05742225      -2.42760769      -0.54639472
O        0.03408000       9.20281000      -1.82276000       0.83027399       0.80744169       0.66416803
O        3.11948000       9.27464000      -1.82014000      -0.02251624       0.10112908      -3.02350913
O        6.14566000       9.36175000      -7.15439000      -0.92613707      -0.26284623       0.53287218
O        3.04081000       9.06065000      -7.20008000       1.63730540       0.14842045       0.10720135
O        1.21228000      10.42421000      -4.58425000       1.39820133      -0.47009581      -0.13511802
O        4.46527000      10.55494000      -4.59379000       0.21922496      -1.25202595       1.28032012
O        1.39534000      10.10172000      -9.49635000       1.11145562       0.98046849      -1.87051927
O        4.53859000      10.51064000      -9.89059000       0.06581115      -0.30844856       0.91773981
Zn       1.56967000       0.37493000      -0.00603000      -0.00815400       0.98073595      -1.43299612
Zn       4.70901000       0.37493000      -0.00622000       0.00530460       0.98139328      -1.43514567
Zn       1.56967000       0.37493000      -5.24059000       0.00096951       1.01128493      -1.37188910
Zn       4.70901000       0.37493000      -5.24077000      -0.00357486       1.01459435      -1.37397038
Zn       3.13933000       1.37281000      -2.62340000       0.00006296      -0.11562205       0.68063345
Zn       6.27867000       1.37281000      -2.62359000      -0.00548296      -0.10204596       0.68989339
Zn       3.13933000       1.37281000      -7.85796000       0.00032829      -0.19426336       0.70917195
Zn       6.27867000       1.37281000      -7.85814000      -0.00616629      -0.21937588       0.69202479
Zn       0.00000000       3.36856000      -0.00594000      -0.00996749      -0.55955615      -0.47529678
Zn       3.13934000       3.36856000      -0.00613000       0.02269321      -0.41597914      -0.49363052
Zn       0.00000000       3.36856000      -5.24050000       0.01892554      -0.30279462      -0.10146696
Zn       3.13934000       3.36856000      -5.24068000      -0.02080794      -0.27698451      -0.14587230
Zn       1.56967000       4.36645000      -2.62331000      -0.08670550       0.03939251       0.13347314
Zn       4.70900000       4.36645000      -2.62350000       0.05033094       0.64668630       0.14909157
Zn       1.56967000       4.36645000      -7.85787000      -0.07895580       0.26192822       0.58644295
Zn       4.70900000       4.36645000      -7.85805000       0.23455758      -2.46308432      -0.18883241
Zn       1.57698000       6.34139000     -10.22593000      -0.13662648      -0.10782215      -1.48323006
Zn       4.91662000       6.29986000     -10.19581000      -0.84175490       0.22813696      -1.61093258
Zn       1.57333000       6.46452000      -4.97786000       0.25312285      -0.98244472      -1.13306707
Zn       4.80559000       6.36260000      -5.58613000      -0.03265216      -0.40219375       2.23379128
Zn       3.04676000       7.21553000      -2.83423000       0.16401519      -0.37646008       2.40356843
Zn       6.12887000       7.38536000      -2.37206000       0.60078476      -1.33022641      -0.46791062
Zn       3.02934000       7.09111000      -8.07204000      -1.89651670       1.69219215       0.23327617
Zn       6.01037000       7.39108000      -7.74974000       1.82424769       0.68165128       0.60051096
Zn       6.12719000       9.38352000     -10.22527000      -0.90367477       1.11687890      -0.86609451
Zn       2.94764000       9.48780000      -0.02995000      -0.06834482       0.06494467       2.14985834
Zn       5.99631000       9.34341000      -5.10754000      -0.08290788       0.22741072      -0.24882164
Zn       3.08530000       9.31249000      -5.26718000      -0.44895379       1.28969637       0.61561725
Zn       1.60135000      10.08137000      -2.81200000       0.50017495      -0.60784731       0.17248203
Zn       4.85958000      10.00456000      -2.62256000      -1.93618486       0.60414029      -1.59300020
Zn       1.60204000      10.08558000      -7.73042000      -0.93134875      -0.13507301       0.89847557
Zn       4.57119000      10.31430000      -7.95955000       0.03324290      -1.18680575      -0.55376021
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.91464328 magmom=0.0001582 free_energy=-276.91524832 stress="-0.013826177727483666 -0.00032649295540138746 0.0026014009478673326 -0.00032649295540138746 0.021751231098728067 -0.0003842039647867517 0.0026014009478673326 -0.0003842039647867517 0.010824064316542549" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00042179       0.01383690       0.75145776
O        4.70901000       0.37493000      -1.99708000       0.00005919       0.02070193       0.75142680
O        1.56967000       0.37493000      -7.23145000       0.00322363       0.03496595       0.69515523
O        4.70901000       0.37493000      -7.23163000      -0.00413674       0.02423105       0.69954895
O        3.13933000       1.37281000      -4.61426000      -0.01464832      -0.19254886       0.10617204
O        6.27867000       1.37281000      -4.61445000       0.01643934      -0.18824709       0.11146446
O        3.13933000       1.37281000      -9.84882000      -0.00660494      -0.05058667       0.10461779
O        6.27867000       1.37281000      -9.84900000       0.01166294      -0.08297648       0.09899821
O        0.00000000       3.36856000      -1.99680000       0.02261294      -0.38680322       0.16101906
O        3.13934000       3.36856000      -1.99698000      -0.05739198      -0.42431476       0.14050959
O        0.00000000       3.36856000      -7.23136000      -0.07188846      -0.44819360      -0.09206103
O        3.13934000       3.36856000      -7.23154000       0.00668668      -0.36656740      -0.11667938
O        1.56967000       4.36645000      -4.61417000      -0.02370192       0.72491985       0.14050457
O        4.70900000       4.36645000      -4.61435000       0.10900312       0.58826529      -0.37397894
O        1.56967000       4.36645000      -9.84873000      -0.00211202      -0.19842325       0.20894581
O        4.70900000       4.36645000      -9.84891000       0.16686394      -0.28919984       0.09650257
O        1.54620000       6.34631000      -1.90547000      -0.48129944      -1.37961513       0.51959269
O        4.61912000       6.39655000      -1.92791000       0.35610400      -0.70087132      -0.05618791
O        1.45569000       6.23249000      -7.15676000       0.05330445       0.47310337      -0.19034330
O        4.66901000       6.27845000      -7.49332000      -1.88607438      -1.14609729       0.75115349
O        3.33846000       7.32351000      -4.71356000      -1.59266567       0.43616996       0.13486005
O        0.00044000       7.48665000      -4.72431000      -0.86360894      -0.43574326       0.79659403
O        3.27677000       7.32876000      -9.92648000      -0.89235979       0.02645544       0.14890078
O        0.08880000       7.35473000      -9.75660000      -0.80615188       1.61989255       0.26684373
O        0.12423000       9.33051000      -1.81276000      -1.32878027      -0.19198390      -0.72733917
O        3.01581000       9.32009000      -2.05976000      -0.09791454      -0.89527235       1.28657496
O        6.09951000       9.28933000      -7.24426000       0.56806170       0.22757409       0.56705783
O        3.25405000       9.27118000      -7.14962000      -1.15540627       0.22918401      -0.75834564
O        1.33605000      10.44785000      -4.68131000       0.63465286      -0.51283610      -0.39180566
O        4.46000000      10.44209000      -4.45808000       0.60561820       0.17299760      -0.31395429
O        1.56173000      10.23632000      -9.74273000      -1.80012300       0.28433865       1.78279159
O        4.65046000      10.50337000      -9.91739000       0.56600400       0.15343157       1.06341725
Zn       1.56967000       0.37493000      -0.00603000      -0.00742550       0.97250563      -1.42216176
Zn       4.70901000       0.37493000      -0.00622000       0.00572019       0.97826647      -1.42195558
Zn       1.56967000       0.37493000      -5.24059000      -0.00301926       1.00597158      -1.37687204
Zn       4.70901000       0.37493000      -5.24077000       0.00172399       1.01567882      -1.38214120
Zn       3.13933000       1.37281000      -2.62340000      -0.00127980      -0.18135932       0.64655932
Zn       6.27867000       1.37281000      -2.62359000      -0.00096860      -0.19426438       0.64169728
Zn       3.13933000       1.37281000      -7.85796000       0.00559531      -0.22389868       0.71456065
Zn       6.27867000       1.37281000      -7.85814000      -0.00893337      -0.20249863       0.71546802
Zn       0.00000000       3.36856000      -0.00594000      -0.10510158      -0.67579674      -0.37385950
Zn       3.13934000       3.36856000      -0.00613000       0.09893319      -0.42911948      -0.41670031
Zn       0.00000000       3.36856000      -5.24050000      -0.09709878      -0.27656544      -0.10587796
Zn       3.13934000       3.36856000      -5.24068000       0.09076092      -0.21244279      -0.10253109
Zn       1.56967000       4.36645000      -2.62331000      -0.05325270       0.35399196       0.12369827
Zn       4.70900000       4.36645000      -2.62350000      -0.01686299       0.99343624       0.05247654
Zn       1.56967000       4.36645000      -7.85787000      -0.06176845      -0.16014370       0.49142228
Zn       4.70900000       4.36645000      -7.85805000       0.01697284      -0.83612640       0.09177977
Zn       1.43734000       6.25261000     -10.20312000       2.94081820      -0.21884811      -1.78169441
Zn       4.91118000       6.26512000     -10.22568000      -2.03314066      -0.08218926      -1.72421714
Zn       1.48923000       6.44814000      -5.11000000       1.29195782      -0.94379430      -0.66695895
Zn       4.77278000       6.41055000      -5.58362000       0.22111678      -0.57057113       1.74258390
Zn       2.93972000       7.14702000      -2.81708000       1.91889347       0.77453114       0.54705767
Zn       6.27266000       7.33134000      -2.34233000      -0.96713323       0.66954575      -0.64784285
Zn       2.93487000       7.13006000      -8.06571000       0.08382326       0.98350261       0.48337674
Zn       6.09445000       7.31283000      -7.81881000       2.46722781       2.18363513       0.30430609
Zn       6.11097000       9.29656000     -10.27002000       1.16509391       0.88136943      -0.26219824
Zn       3.08787000       9.62893000      -0.03166000       0.27223432      -1.16775059      -0.72397344
Zn       5.99327000       9.38379000      -4.97271000       0.55411630       0.53808056      -1.10920984
Zn       3.08269000       9.39270000      -5.25018000      -0.94104544       0.01145609       0.56874420
Zn       1.57666000      10.19645000      -2.84902000      -0.72115285      -0.10523189      -0.22093671
Zn       4.62823000       9.95179000      -2.66980000       1.67729323       0.03102217       0.50647783
Zn       1.51714000      10.16573000      -7.71331000       0.26674928      -1.07249619      -1.20128862
Zn       4.64175000      10.38482000      -7.94689000      -0.09585423      -0.97968420      -1.05320287
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.20980431 magmom=7.77e-05 free_energy=-277.21025547 stress="-0.011740252907078247 0.0014675732185044253 0.0007759167459198516 0.0014675732185044253 0.02189021400305282 0.0004970452318810918 0.0007759167459198516 0.0004970452318810918 0.007387639893340779" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00267696       0.01948032       0.75157066
O        4.70901000       0.37493000      -1.99708000      -0.00141081       0.01352437       0.75131665
O        1.56967000       0.37493000      -7.23145000      -0.00038194       0.01729921       0.69719230
O        4.70901000       0.37493000      -7.23163000      -0.00093596       0.02180038       0.69652099
O        3.13933000       1.37281000      -4.61426000      -0.01457291      -0.19157924       0.11715348
O        6.27867000       1.37281000      -4.61445000       0.01366393      -0.19385678       0.11514446
O        3.13933000       1.37281000      -9.84882000      -0.00916366      -0.05421158       0.09281017
O        6.27867000       1.37281000      -9.84900000       0.01151517      -0.07754842       0.09474911
O        0.00000000       3.36856000      -1.99680000       0.02356428      -0.43890868       0.16292202
O        3.13934000       3.36856000      -1.99698000      -0.04642953      -0.39258141       0.14436022
O        0.00000000       3.36856000      -7.23136000      -0.00539524      -0.43922101      -0.09778187
O        3.13934000       3.36856000      -7.23154000      -0.18215500      -0.43861900      -0.10641968
O        1.56967000       4.36645000      -4.61417000      -0.14645352       0.63753660       0.02313936
O        4.70900000       4.36645000      -4.61435000       0.05812211       0.49550597      -0.11926519
O        1.56967000       4.36645000      -9.84873000       0.00448404      -1.02174945       0.43684792
O        4.70900000       4.36645000      -9.84891000       0.10535749      -0.42259655       0.09981859
O        1.54370000       6.23950000      -1.81530000      -0.12781236      -0.61924103      -0.36294047
O        4.67867000       6.34263000      -1.91685000      -0.02991573      -0.12052655      -0.53833101
O        1.37942000       6.26005000      -7.27860000       0.79741281      -0.80748858       0.70618082
O        4.53896000       6.25831000      -7.34111000       0.17780838       0.39882277      -0.82746299
O        3.05006000       7.27736000      -4.72270000       0.54479424       0.71016926       0.48482156
O        6.12983000       7.51217000      -4.83876000       1.27939289      -0.62634469       1.46119106
O        3.16122000       7.31773000      -9.85585000      -0.27311596       0.13527783      -0.91765585
O        6.26521000       7.35628000      -9.84076000       0.17713789       0.34767133       0.06387555
O        6.24288000       9.42467000      -1.93730000      -0.05295081      -0.62261952      -0.15140682
O        2.87958000       9.18180000      -2.10092000      -0.12046602      -0.12059951       1.45650606
O        6.14213000       9.26505000      -7.19192000       0.01785398       0.17426625       0.50189221
O        3.22165000       9.50429000      -7.22192000      -1.03805082      -0.48906041       0.55250666
O        1.55188000      10.38705000      -4.81242000      -2.43719078       0.91581108       1.29236029
O        4.55852000      10.38160000      -4.42756000      -0.74107750       1.18329449      -0.63555193
O        1.46780000      10.40763000      -9.68404000       0.69382809      -0.83032589      -0.47130395
O        4.83253000      10.52878000      -9.76930000      -0.91661592       0.12964469      -1.92882175
Zn       1.56967000       0.37493000      -0.00603000      -0.00475776       0.97469148      -1.41810858
Zn       4.70901000       0.37493000      -0.00622000       0.00521050       0.98203033      -1.42009233
Zn       1.56967000       0.37493000      -5.24059000      -0.00268955       1.00731937      -1.38518328
Zn       4.70901000       0.37493000      -5.24077000       0.00370759       1.01838351      -1.38481088
Zn       3.13933000       1.37281000      -2.62340000       0.00368662      -0.19577947       0.63712211
Zn       6.27867000       1.37281000      -2.62359000      -0.00340704      -0.18820528       0.63764090
Zn       3.13933000       1.37281000      -7.85796000      -0.00420128      -0.19330201       0.72988842
Zn       6.27867000       1.37281000      -7.85814000      -0.00033273      -0.19730471       0.72422322
Zn       0.00000000       3.36856000      -0.00594000      -0.13506739      -0.71625732      -0.37008677
Zn       3.13934000       3.36856000      -0.00613000       0.12329106      -0.54124809      -0.37814082
Zn       0.00000000       3.36856000      -5.24050000      -0.15206148      -0.30226274      -0.11755210
Zn       3.13934000       3.36856000      -5.24068000       0.15669302      -0.22048527      -0.14657731
Zn       1.56967000       4.36645000      -2.62331000      -0.07057112      -0.00955518      -0.03454909
Zn       4.70900000       4.36645000      -2.62350000       0.03742871       0.66477402      -0.08783248
Zn       1.56967000       4.36645000      -7.85787000       0.01244109      -0.41564017       0.36850459
Zn       4.70900000       4.36645000      -7.85805000      -0.02042236      -0.03968324       0.24058627
Zn       1.44763000       6.17182000     -10.27684000       1.32821050       1.58798230      -0.74093084
Zn       4.79730000       6.23301000     -10.34744000      -1.51585562       0.53639849      -0.65363651
Zn       1.47225000       6.38030000      -5.27360000      -0.58871898      -0.36336273       0.12222104
Zn       4.74464000       6.42398000      -5.47760000      -1.03677685      -0.65623403       1.15063557
Zn       2.93854000       7.11986000      -2.75972000       1.50597542       0.58713935       0.15909205
Zn       0.08033000       7.30895000      -2.35172000      -1.34808369       0.87713797      -0.69269047
Zn       2.84599000       7.22694000      -8.03037000       1.55225081       0.81511436       0.78329032
Zn       6.27416000       7.34365000      -7.86194000      -2.02999222       1.29273750       0.22542275
Zn       6.15341000       9.26820000     -10.33159000       1.46326110       0.89773746      -0.24289799
Zn       3.21689000       9.71119000      -0.04302000      -1.45021465      -0.22247878       0.63981433
Zn       6.02759000       9.44634000      -4.91043000       1.93656968      -0.47997740      -1.91690908
Zn       3.04360000       9.46839000      -5.21158000       1.46969764      -1.41648206      -1.19381825
Zn       1.51840000      10.29347000      -2.89433000      -0.71573276      -0.63339673      -0.16512950
Zn       4.48712000       9.90169000      -2.67962000       1.08219377      -0.13377415       1.00327052
Zn       1.44823000      10.18509000      -7.75730000       0.63339654      -0.52385782      -0.77304151
Zn       4.70778000      10.39414000      -7.98233000       0.00135360      -1.08518520       1.15433708
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.35019879 magmom=-0.0002057 free_energy=-277.35218795 stress="-0.004994359477049735 -0.001742706455550347 -0.0027983084959518094 -0.001742706455550347 0.024196576467732215 -0.0022070306195295596 -0.0027983084959518094 -0.0022070306195295596 0.011349872157615246" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00689220       0.00033547       0.74601071
O        4.70901000       0.37493000      -1.99708000      -0.00845558      -0.01862066       0.74929044
O        1.56967000       0.37493000      -7.23145000      -0.00845404       0.02049231       0.70563151
O        4.70901000       0.37493000      -7.23163000       0.00465298       0.01426050       0.70561647
O        3.13933000       1.37281000      -4.61426000      -0.00483138      -0.17880238       0.10619598
O        6.27867000       1.37281000      -4.61445000       0.00135259      -0.18198095       0.09033767
O        3.13933000       1.37281000      -9.84882000      -0.00692413      -0.08843950       0.10513015
O        6.27867000       1.37281000      -9.84900000       0.00354356      -0.08518163       0.12131127
O        0.00000000       3.36856000      -1.99680000      -0.13929591      -0.73905414       0.11037794
O        3.13934000       3.36856000      -1.99698000       0.07767775      -0.55531115       0.10164313
O        0.00000000       3.36856000      -7.23136000      -0.08824229      -0.37969521      -0.06256476
O        3.13934000       3.36856000      -7.23154000      -0.13852772      -0.51490291      -0.06012390
O        1.56967000       4.36645000      -4.61417000      -0.07983645       0.43212309      -0.16957387
O        4.70900000       4.36645000      -4.61435000      -0.07704103       0.62032301      -0.15179262
O        1.56967000       4.36645000      -9.84873000      -0.11130248      -0.96200159       0.58569184
O        4.70900000       4.36645000      -9.84891000       0.02187357       0.09514479       0.01480846
O        1.48169000       6.02756000      -1.81234000       0.17281921       2.33237111      -1.12212592
O        4.73255000       6.26246000      -2.01668000      -0.55860193       0.47438630      -0.10173759
O        1.43482000       6.18190000      -7.29170000      -0.34279534       0.95994920      -0.59152729
O        4.42156000       6.30555000      -7.31604000       0.97227431       0.49136741       0.37864475
O        2.84401000       7.39689000      -4.62185000       1.25193704       0.25441248      -0.17608507
O        6.21106000       7.39037000      -4.63105000      -0.13402659       0.20178241       0.63912614
O        2.98189000       7.34247000      -9.93376000       0.80440694       0.41777416       0.63983807
O        6.14995000       7.45955000      -9.88149000       0.19313619      -1.17771359       0.21683029
O        6.09418000       9.36995000      -2.08296000       1.47153986      -0.50687507       0.79750051
O        2.72257000       9.02640000      -1.82702000       0.64246009       1.47398233      -0.90813597
O        6.18729000       9.28333000      -7.03375000      -0.64852248       0.11156956      -0.35420098
O        3.02331000       9.62015000      -7.19273000       1.87357218      -0.95086964       0.08658806
O        1.39408000      10.47796000      -4.73133000       1.43838626       0.88346000      -0.41470223
O        4.53821000      10.53301000      -4.53804000      -0.15866446      -0.85316947       1.16386273
O        1.47675000      10.41606000      -9.70253000       0.59414958      -0.41015220      -0.82822206
O        4.83703000      10.58402000      -9.91079000      -0.01416544      -0.12807456       0.83461743
Zn       1.56967000       0.37493000      -0.00603000      -0.00257373       0.98788399      -1.42002124
Zn       4.70901000       0.37493000      -0.00622000       0.00313230       0.99012483      -1.42591773
Zn       1.56967000       0.37493000      -5.24059000       0.00076954       1.01288100      -1.38033541
Zn       4.70901000       0.37493000      -5.24077000       0.00023221       1.01475235      -1.37896537
Zn       3.13933000       1.37281000      -2.62340000       0.01076100      -0.15856653       0.67026392
Zn       6.27867000       1.37281000      -2.62359000      -0.01127901      -0.10501847       0.68939884
Zn       3.13933000       1.37281000      -7.85796000      -0.00368895      -0.16996185       0.71225325
Zn       6.27867000       1.37281000      -7.85814000      -0.00162833      -0.21195897       0.69464478
Zn       0.00000000       3.36856000      -0.00594000      -0.05153109      -0.58482755      -0.41753800
Zn       3.13934000       3.36856000      -0.00613000       0.04134708      -0.62728006      -0.35455633
Zn       0.00000000       3.36856000      -5.24050000      -0.06419568      -0.38228782      -0.11972775
Zn       3.13934000       3.36856000      -5.24068000       0.05980458      -0.31771307      -0.19159901
Zn       1.56967000       4.36645000      -2.62331000      -0.05836873      -1.25395996      -0.69054680
Zn       4.70900000       4.36645000      -2.62350000       0.13729884      -0.06840153      -0.15505469
Zn       1.56967000       4.36645000      -7.85787000       0.13675056      -1.06654666      -0.13511166
Zn       4.70900000       4.36645000      -7.85805000      -0.12730635       0.49135128       0.25739920
Zn       1.54703000       6.16555000     -10.39368000      -0.51539760       1.35321529       0.38578209
Zn       4.59438000       6.22959000      -0.03991000      -0.10408729       0.88180010       0.56512137
Zn       1.43334000       6.28787000      -5.42634000      -0.11356154       0.00702463       2.00702124
Zn       4.66678000       6.40093000      -5.30781000      -0.59836868      -0.10992558      -0.01265644
Zn       3.02740000       7.12705000      -2.69344000      -0.03949407       0.04402320       0.45522978
Zn       0.09404000       7.33204000      -2.40364000      -0.33678869       0.05142285      -0.92676970
Zn       2.84170000       7.37083000      -7.95937000       1.66500724       0.35255770      -0.38790583
Zn       0.08722000       7.44576000      -7.89249000      -1.90889211      -0.08128295      -0.12299721
Zn       6.27854000       9.29652000     -10.41086000       0.50854812       1.01869632      -0.47214816
Zn       3.26771000       9.77277000      -0.02709000      -1.93851204      -0.60163358       0.34712202
Zn       6.14500000       9.48762000      -4.94935000      -1.47508205      -1.36428257      -1.00310310
Zn       3.05578000       9.48242000      -5.22492000      -0.08919724      -0.26035947      -0.04564539
Zn       1.41816000      10.35248000      -2.93875000       0.07693061      -1.46817440       1.97835016
Zn       4.40183000       9.84735000      -2.64264000      -1.13112214       0.29440430      -1.14365777
Zn       1.40420000      10.17544000      -7.84968000      -0.39295104       0.31111591      -0.72651043
Zn       4.77054000      10.34006000      -7.97955000      -0.68754279      -1.03196218      -0.21007993
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-277.35528901 magmom=0.0002382 free_energy=-277.35565353 stress="-0.003949069358433619 -0.0011532265332129356 -0.0014407683397897701 -0.0011532265332129356 0.027342572960605268 -0.0012436545098286832 -0.0014407683397897701 -0.0012436545098286832 0.011068186365836154" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00463139       0.02246813       0.72358849
O        4.70901000       0.37493000      -1.99708000      -0.00535566       0.01507226       0.72610166
O        1.56967000       0.37493000      -7.23145000      -0.00400210       0.03115934       0.72246592
O        4.70901000       0.37493000      -7.23163000       0.00131551       0.03938867       0.72106905
O        3.13933000       1.37281000      -4.61426000      -0.00567574      -0.12349439       0.10211236
O        6.27867000       1.37281000      -4.61445000      -0.00124685      -0.12548426       0.08789205
O        3.13933000       1.37281000      -9.84882000      -0.01055580      -0.13215999       0.10913178
O        6.27867000       1.37281000      -9.84900000       0.00514663      -0.12668634       0.12156886
O        0.00000000       3.36856000      -1.99680000      -0.04996385      -0.51098220       0.01924123
O        3.13934000       3.36856000      -1.99698000      -0.03349960      -0.41525540       0.02061141
O        0.00000000       3.36856000      -7.23136000      -0.04588492      -0.32030340       0.02178866
O        3.13934000       3.36856000      -7.23154000      -0.09788106      -0.35670542       0.01817861
O        1.56967000       4.36645000      -4.61417000       0.00312381       0.32725683      -0.26859549
O        4.70900000       4.36645000      -4.61435000      -0.15640315       0.46072250      -0.09804679
O        1.56967000       4.36645000      -9.84873000       0.00802887      -0.05995482       0.03067204
O        4.70900000       4.36645000      -9.84891000      -0.22363252       0.46534525      -0.16201350
O        1.48456000       6.22794000      -2.02002000       0.98560416      -0.67954285       0.86516243
O        4.68351000       6.26541000      -2.12433000       0.45605887      -0.18207041       0.85288711
O        1.44919000       6.27162000      -7.38336000       0.08773529       0.63163342       0.28971829
O        4.51457000       6.45008000      -7.22838000       0.60725966      -0.20595945       0.37847790
O        2.92676000       7.56236000      -4.55221000       0.43047385      -0.88390062      -0.55072711
O        0.01470000       7.30587000      -4.34747000      -0.63733047       0.13453818      -3.24322313
O        2.97004000       7.45253000      -9.89957000       0.57373462       0.12192995       0.37821687
O        6.09597000       7.34975000      -9.88983000       0.49467571       0.28284024      -0.29955771
O        6.18521000       9.24099000      -2.06733000      -0.83760530       0.90367316       0.62614016
O        2.70910000       9.16891000      -1.74604000       0.39087736       0.35880566      -1.39751056
O        6.12905000       9.32357000      -6.96844000       0.94486879       0.04186549      -1.10517208
O        3.11958000       9.54181000      -7.18526000      -0.68404978      -0.33352668      -0.88398067
O        1.39914000      10.74903000      -4.69387000       0.36846679      -0.96556376      -0.00461726
O        4.47710000      10.52865000      -4.40858000       0.87579135      -1.02359757       0.14486427
O        1.59535000      10.34996000      -9.84547000      -1.02886983       0.91487259       1.50931499
O        4.83346000      10.60773000      -9.92758000       0.55791727      -0.64951166       1.24291859
Zn       1.56967000       0.37493000      -0.00603000       0.00411849       0.99230393      -1.40692888
Zn       4.70901000       0.37493000      -0.00622000      -0.00277250       0.99610967      -1.40917592
Zn       1.56967000       0.37493000      -5.24059000       0.00261608       0.99518849      -1.39404247
Zn       4.70901000       0.37493000      -5.24077000      -0.00145285       0.99663440      -1.39294693
Zn       3.13933000       1.37281000      -2.62340000       0.00408178      -0.20726058       0.68238929
Zn       6.27867000       1.37281000      -2.62359000      -0.00471087      -0.16349471       0.69819339
Zn       3.13933000       1.37281000      -7.85796000      -0.00147126      -0.20485290       0.66928714
Zn       6.27867000       1.37281000      -7.85814000      -0.00097671      -0.23215152       0.66536489
Zn       0.00000000       3.36856000      -0.00594000      -0.07180416      -0.36660012      -0.28541049
Zn       3.13934000       3.36856000      -0.00613000       0.05230373      -0.58069181      -0.20331719
Zn       0.00000000       3.36856000      -5.24050000      -0.10932388      -0.47497285      -0.18457218
Zn       3.13934000       3.36856000      -5.24068000       0.08020692      -0.44016404      -0.23383583
Zn       1.56967000       4.36645000      -2.62331000      -0.12813703      -0.13398339      -0.07626161
Zn       4.70900000       4.36645000      -2.62350000       0.16900983      -0.31801188      -0.11698002
Zn       1.56967000       4.36645000      -7.85787000       0.06360739      -0.27721645      -0.22662260
Zn       4.70900000       4.36645000      -7.85805000      -0.11675572       1.11225628       0.18860382
Zn       1.61714000       6.23535000      -0.02539000      -1.36581404       0.50818040       0.22543976
Zn       4.39045000       6.27477000      -0.16848000       1.21056812       0.51209737       1.28308773
Zn       1.38179000       6.19874000      -5.47254000       0.08317165       0.98328208       1.87285255
Zn       4.55536000       6.37216000      -5.13960000       0.28200810       0.62490794      -0.47297121
Zn       3.11164000       7.14569000      -2.60977000      -1.24251532       1.24987535      -0.69222537
Zn       0.08155000       7.36196000      -2.49915000      -0.69803502       0.14867024       0.63166140
Zn       2.93296000       7.53238000      -7.90406000       1.28493678      -0.34394696      -0.06315547
Zn       0.06287000       7.54604000      -7.93013000      -1.78455304      -1.07095531      -0.30188094
Zn       0.14633000       9.37151000      -0.04609000      -1.31494502      -0.65177971      -0.50715751
Zn       3.22372000       9.79922000     -10.45947000       0.87402930      -0.86129823      -0.06854578
Zn       6.21031000       9.46245000      -5.03801000      -0.66140561       0.14148859       0.92665438
Zn       3.07665000       9.47361000      -5.24348000      -0.52359734       0.43997877       0.65943653
Zn       1.32178000      10.32890000      -2.88905000       0.36437831      -0.91183215       0.37369446
Zn       4.27806000       9.80541000      -2.65874000       0.77195275       0.13330952      -0.43533579
Zn       1.35789000      10.17416000      -7.97461000       0.79438547      -0.24953198       0.17118393
Zn       4.79286000      10.23068000      -7.98190000      -0.98685766      -0.00241088      -1.27516152
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.76328366 magmom=4.09e-05 free_energy=-276.76337921 stress="-0.008113121862625547 -0.00099185277039339 0.0029103266140981005 -0.00099185277039339 0.026414123468403067 0.0007846816160457109 0.0029103266140981005 0.0007846816160457109 0.0036358763911380127" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00056207       0.03964916       0.70416967
O        4.70901000       0.37493000      -1.99708000      -0.00072491       0.04535546       0.70317056
O        1.56967000       0.37493000      -7.23145000      -0.00061319       0.04159394       0.73595553
O        4.70901000       0.37493000      -7.23163000      -0.00013799       0.04489762       0.73616974
O        3.13933000       1.37281000      -4.61426000      -0.01202047      -0.09665187       0.10909241
O        6.27867000       1.37281000      -4.61445000       0.00235134      -0.09476912       0.10259135
O        3.13933000       1.37281000      -9.84882000      -0.01031178      -0.18999601       0.10580056
O        6.27867000       1.37281000      -9.84900000       0.00371962      -0.16240189       0.10966690
O        0.00000000       3.36856000      -1.99680000       0.07746975      -0.30460753      -0.07473663
O        3.13934000       3.36856000      -1.99698000      -0.06661290      -0.30523306      -0.06251140
O        0.00000000       3.36856000      -7.23136000       0.03951541      -0.32139971       0.10162043
O        3.13934000       3.36856000      -7.23154000      -0.07035715      -0.27775157       0.10747532
O        1.56967000       4.36645000      -4.61417000       0.03733657       0.22135345      -0.04825424
O        4.70900000       4.36645000      -4.61435000      -0.19488601       0.34506734       0.10047622
O        1.56967000       4.36645000      -9.84873000       0.14784729       0.45565999      -0.22847663
O        4.70900000       4.36645000      -9.84891000      -0.39352019       0.56678203      -0.16797324
O        1.61963000       6.34961000      -2.06070000      -1.21258462      -1.23045142       0.46880842
O        4.71788000       6.25531000      -2.07279000       0.33888730       0.20273571      -0.15015160
O        1.49015000       6.48536000      -7.41659000       0.57005407      -0.90227705       0.82265799
O        4.73157000       6.54767000      -7.07098000      -0.71289529      -0.71107058      -0.60160200
O        3.09138000       7.55702000      -4.58261000      -1.24968236       0.14302458       0.65695084
O        6.24217000       7.27303000      -4.60906000      -0.03479120       0.88006872       0.69113783
O        3.08746000       7.59131000      -9.80692000      -0.38313386      -0.23172000      -0.97682610
O        6.15324000       7.28104000      -9.96428000       0.35549708       0.55063503      -0.36314895
O        6.12543000       9.26817000      -1.95092000      -0.91064850      -0.06559700      -1.41511393
O        2.72172000       9.38433000      -1.87968000      -1.36170276      -0.98556770       1.74923092
O        6.24988000       9.38071000      -7.09594000      -0.03628472      -0.04785265       0.79413926
O        3.11223000       9.42256000      -7.30279000      -0.47503237       1.73915913       1.29931916
O        1.52729000      10.81690000      -4.67194000      -0.28755824      -1.98719101       0.77240931
O        4.62485000      10.31818000      -4.32168000       0.88150629       0.05657262      -2.08465351
O        1.55721000      10.46469000      -9.77936000       0.48718672       0.73236518      -1.98200736
O        4.93051000      10.50632000      -9.74400000      -0.38406557      -0.15675050      -2.58207609
Zn       1.56967000       0.37493000      -0.00603000       0.00825626       0.99990111      -1.38152605
Zn       4.70901000       0.37493000      -0.00622000      -0.00871747       1.00595052      -1.38120507
Zn       1.56967000       0.37493000      -5.24059000       0.00284998       0.97998989      -1.40914188
Zn       4.70901000       0.37493000      -5.24077000      -0.00283418       0.98582349      -1.40808616
Zn       3.13933000       1.37281000      -2.62340000       0.00093870      -0.24382026       0.68110379
Zn       6.27867000       1.37281000      -2.62359000      -0.00004665      -0.22610733       0.68801748
Zn       3.13933000       1.37281000      -7.85796000      -0.00243988      -0.21622209       0.64038115
Zn       6.27867000       1.37281000      -7.85814000       0.00214281      -0.21988008       0.65064362
Zn       0.00000000       3.36856000      -0.00594000      -0.08095231      -0.18325188      -0.13072462
Zn       3.13934000       3.36856000      -0.00613000       0.05013127      -0.45351499      -0.05332804
Zn       0.00000000       3.36856000      -5.24050000      -0.19420290      -0.50576289      -0.27431908
Zn       3.13934000       3.36856000      -5.24068000       0.14408349      -0.48476344      -0.28095192
Zn       1.56967000       4.36645000      -2.62331000      -0.06657094       0.15065453       0.09398137
Zn       4.70900000       4.36645000      -2.62350000       0.11846260      -0.44491419      -0.09826818
Zn       1.56967000       4.36645000      -7.85787000      -0.02731529       0.95371116      -0.16102495
Zn       4.70900000       4.36645000      -7.85805000       0.03219210       1.32468226       0.15985553
Zn       1.60924000       6.33678000      -0.10170000      -1.17974918       0.37155456       1.51517411
Zn       4.26099000       6.34846000      -0.21791000       2.07579075       0.02883139       1.94140719
Zn       1.33752000       6.16625000      -5.41779000       0.40211080       1.04122736      -0.31329065
Zn       4.46459000       6.37276000      -5.00804000       1.37816418      -0.34916997      -1.57598941
Zn       3.14095000       7.23288000      -2.56863000       0.19385735       1.45446377      -1.54050080
Zn       0.03592000       7.39470000      -2.58205000      -0.11122756      -0.27091912      -0.59574726
Zn       3.09419000       7.65860000      -7.85378000       0.45227262      -2.75143768       0.25738638
Zn       6.21833000       7.58278000      -7.98381000      -0.56511858      -1.51203346      -0.17637019
Zn       0.22429000       9.41670000      -0.16380000      -1.02488962      -0.41033554       1.92352069
Zn       3.21007000       9.77689000     -10.42504000       0.79382551      -0.38704197       0.22125499
Zn       6.22758000       9.43382000      -5.08847000       0.20165502       0.26451187       0.05824019
Zn       3.06794000       9.48777000      -5.23306000      -0.46496853       0.58070535      -0.16073555
Zn       1.24809000      10.25651000      -2.81514000       0.17460727       0.44146970      -1.60960952
Zn       4.20685000       9.77398000      -2.69721000       2.48873767       0.49580557       0.00737238
Zn       1.35062000      10.16035000      -8.07633000       0.79087882      -0.21264271       2.12752289
Zn       4.75954000      10.11711000      -8.03857000      -0.72629352      -0.20109620       1.45164676
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-276.58148629 magmom=-2.59e-05 free_energy=-276.5817894 stress="-0.009833650769496986 0.0020876434761168128 0.0021699242485913074 0.0020876434761168128 0.025558453405438684 -0.0024004956320481095 0.0021699242485913074 -0.0024004956320481095 0.008410920291216872" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00280367       0.02328803       0.70165503
O        4.70901000       0.37493000      -1.99708000      -0.00354618       0.01457585       0.70336756
O        1.56967000       0.37493000      -7.23145000      -0.00274844       0.04897212       0.74170822
O        4.70901000       0.37493000      -7.23163000       0.00450047       0.04752046       0.74286022
O        3.13933000       1.37281000      -4.61426000      -0.00721934      -0.08010440       0.08976043
O        6.27867000       1.37281000      -4.61445000      -0.00700466      -0.07346325       0.07814255
O        3.13933000       1.37281000      -9.84882000      -0.00077145      -0.22432096       0.12462787
O        6.27867000       1.37281000      -9.84900000      -0.00785946      -0.17894773       0.13335475
O        0.00000000       3.36856000      -1.99680000      -0.01766402      -0.48969288      -0.09425143
O        3.13934000       3.36856000      -1.99698000       0.06371405      -0.40534521      -0.08876211
O        0.00000000       3.36856000      -7.23136000       0.00683380      -0.23216631       0.13106973
O        3.13934000       3.36856000      -7.23154000       0.03398901      -0.25382156       0.15353178
O        1.56967000       4.36645000      -4.61417000      -0.06164679       0.29814714      -0.09861129
O        4.70900000       4.36645000      -4.61435000      -0.19247923       0.54672804       0.08257773
O        1.56967000       4.36645000      -9.84873000       0.10894961       0.62484837      -0.02591045
O        4.70900000       4.36645000      -9.84891000      -0.38084603       0.86443877      -0.01285504
O        1.59533000       6.23313000      -2.01178000       0.07872601       0.99897116      -0.67034802
O        4.81537000       6.28015000      -2.02380000      -1.10148507       0.20680390      -0.30368468
O        1.64893000       6.53288000      -7.28109000      -0.24070469      -0.55188007      -0.47098736
O        4.80155000       6.48867000      -7.03285000      -1.06202786      -0.63326734      -0.84106533
O        3.01182000       7.55455000      -4.49921000      -0.44870243      -0.24555642      -0.47828719
O        6.16959000       7.41358000      -4.83221000       0.26717093      -0.46550204       1.96501864
O        3.12768000       7.69838000      -9.86906000      -0.65135630      -0.23110364       0.74183670
O        6.26589000       7.36520000     -10.09331000      -1.31428867       1.15893712       1.22053324
O        5.87702000       9.31028000      -2.06287000       1.96021758      -0.67689821       0.63678878
O        2.58253000       9.41436000      -1.75765000       1.41131005      -0.75789279      -0.76919450
O        0.06263000       9.40685000      -7.10150000      -1.43616309      -0.43535901      -0.68470640
O        3.00349000       9.59417000      -7.19942000       0.91135087      -0.39951901      -0.13792703
O        1.60406000      10.46775000      -4.51445000      -0.71922849       0.56893127      -1.22810254
O        4.81135000      10.13199000      -4.54770000      -3.45308100       1.37617825       1.29211278
O        1.56310000      10.74112000      -9.95515000       0.26059099      -1.12624758       0.90684965
O        4.95222000      10.32690000      -9.94167000      -0.24824003       0.18816042       1.27965063
Zn       1.56967000       0.37493000      -0.00603000       0.00798623       1.00976042      -1.39053775
Zn       4.70901000       0.37493000      -0.00622000      -0.00917497       1.00569243      -1.39184542
Zn       1.56967000       0.37493000      -5.24059000       0.00235503       0.98251692      -1.39966726
Zn       4.70901000       0.37493000      -5.24077000      -0.00297786       0.98147805      -1.39851248
Zn       3.13933000       1.37281000      -2.62340000       0.00539298      -0.19651485       0.71722228
Zn       6.27867000       1.37281000      -2.62359000      -0.00397761      -0.16625548       0.72810267
Zn       3.13933000       1.37281000      -7.85796000      -0.00081793      -0.22046129       0.61863010
Zn       6.27867000       1.37281000      -7.85814000       0.00205352      -0.24636211       0.61955171
Zn       0.00000000       3.36856000      -0.00594000       0.04144834      -0.11518842      -0.19639438
Zn       3.13934000       3.36856000      -0.00613000      -0.07128696      -0.33618779      -0.10084969
Zn       0.00000000       3.36856000      -5.24050000      -0.08298269      -0.54388097      -0.26137647
Zn       3.13934000       3.36856000      -5.24068000       0.03390516      -0.51346277      -0.29419881
Zn       1.56967000       4.36645000      -2.62331000      -0.03760210      -0.06806515       0.16319637
Zn       4.70900000       4.36645000      -2.62350000       0.07964316      -0.15100447       0.21821530
Zn       1.56967000       4.36645000      -7.85787000       0.10670678       1.08141558      -0.17356958
Zn       4.70900000       4.36645000      -7.85805000      -0.00427197       0.88018929       0.06656827
Zn       1.53503000       6.46449000      -0.10045000       0.42110835      -0.83935886       0.86002614
Zn       4.24877000       6.42739000      -0.16426000       2.29743395      -0.77273192       0.55103707
Zn       1.31286000       6.19479000      -5.36465000       0.52460508       0.87854783      -0.26861541
Zn       4.44373000       6.35964000      -4.95542000       0.85077406       0.03357353      -1.24022129
Zn       3.15943000       7.40358000      -2.60342000      -0.87464722      -0.45518097       0.47071145
Zn       6.25599000       7.41622000      -2.69544000       0.63916254      -0.40905659      -0.51442350
Zn       3.29713000       7.65314000      -7.78397000      -1.01937443      -1.50308828       0.13285447
Zn       6.05436000       7.53399000      -8.05308000       1.62071252      -0.84496214       0.00341380
Zn       0.24474000       9.43672000      -0.20155000      -0.16229894      -0.11538989       0.72014287
Zn       3.24419000       9.72692000     -10.38035000      -0.97953842       0.18922481      -0.27223859
Zn       0.00307000       9.40192000      -5.14552000       2.28260048      -1.06229135      -0.97063270
Zn       3.03708000       9.53411000      -5.22556000       1.08327861      -0.39423631      -0.05729055
Zn       1.17609000      10.19324000      -2.81313000      -0.38377189      -0.12822701       1.01408554
Zn       4.24685000       9.76842000      -2.74648000      -1.22987653       0.97265483      -0.89591846
Zn       1.39937000      10.14488000      -8.11103000       0.60010111       0.99806508      -1.54315844
Zn       4.68555000       9.99222000      -8.05461000       0.51023779       0.56337533      -0.33506017
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-275.78419009 magmom=6.9e-06 free_energy=-275.78503561 stress="-0.011883229709402086 -0.002218809876419837 -0.0012980658330674852 -0.002218809876419837 0.022757240697841543 -0.0019690688273960363 -0.0012980658330674852 -0.0019690688273960363 0.004146227403245354" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00120532       0.00919480       0.71020294
O        4.70901000       0.37493000      -1.99708000      -0.00037093       0.00706164       0.71132817
O        1.56967000       0.37493000      -7.23145000      -0.00857880       0.02650759       0.73926737
O        4.70901000       0.37493000      -7.23163000       0.01065112       0.02108927       0.73761122
O        3.13933000       1.37281000      -4.61426000       0.00399215      -0.09401696       0.09761509
O        6.27867000       1.37281000      -4.61445000      -0.02103786      -0.08298444       0.08561795
O        3.13933000       1.37281000      -9.84882000       0.00477227      -0.19726202       0.11219078
O        6.27867000       1.37281000      -9.84900000      -0.01381956      -0.16321064       0.12487366
O        0.00000000       3.36856000      -1.99680000      -0.10956500      -0.43741218      -0.05828493
O        3.13934000       3.36856000      -1.99698000       0.06031514      -0.42888907      -0.05071791
O        0.00000000       3.36856000      -7.23136000      -0.00501333      -0.27675023       0.10014634
O        3.13934000       3.36856000      -7.23154000       0.05455354      -0.48390454       0.12744662
O        1.56967000       4.36645000      -4.61417000      -0.21977947       0.42297248      -0.13861116
O        4.70900000       4.36645000      -4.61435000      -0.13656968       0.65003732       0.08417443
O        1.56967000       4.36645000      -9.84873000      -0.06731034       0.87510210      -0.02191264
O        4.70900000       4.36645000      -9.84891000      -0.22635278       1.12305313      -0.05956249
O        1.53972000       6.29832000      -2.06597000      -0.13347273       0.66876257       0.54344721
O        4.69344000       6.36551000      -2.04008000      -0.52078982      -0.03379031       0.03700150
O        1.76939000       6.44621000      -7.22007000      -0.92973253      -0.16464115      -0.66273214
O        4.68031000       6.26541000      -7.16042000       1.20749198      -0.16282746       0.50950105
O        2.79539000       7.50743000      -4.51202000       1.16493725      -0.70474703      -1.03276396
O        6.12350000       7.47303000      -4.66483000      -0.43041281      -1.08185015      -1.64193904
O        3.03340000       7.72534000      -9.80094000       0.03478358      -1.11680094       0.72968394
O        6.15998000       7.65461000     -10.00018000       0.09510371      -1.62089717       0.05290085
O        5.94734000       9.21626000      -2.10712000      -0.68865654      -0.16140140       1.18483107
O        2.69539000       9.27984000      -1.75860000       0.33000695       0.65642512      -0.91184263
O        6.17107000       9.33821000      -7.22620000       1.58010302      -0.41860428      -0.13152045
O        3.03118000       9.77119000      -7.11448000      -0.49316988      -0.89673268      -1.18205284
O        1.49548000      10.18803000      -4.52243000       0.46081817       2.31618480       0.52038339
O        4.55233000      10.18886000      -4.59660000       3.45261949       1.00973270       0.50742051
O        1.63590000      10.81966000     -10.02546000      -0.37223679      -1.26779582       0.71922682
O        4.93074000      10.19338000      -9.97324000       0.04000586       1.01418286       1.48268750
Zn       1.56967000       0.37493000      -0.00603000       0.00589593       1.01170736      -1.39359926
Zn       4.70901000       0.37493000      -0.00622000      -0.00633274       1.00435162      -1.39504343
Zn       1.56967000       0.37493000      -5.24059000       0.00294554       0.99358604      -1.40445268
Zn       4.70901000       0.37493000      -5.24077000      -0.00323729       0.98461572      -1.40173323
Zn       3.13933000       1.37281000      -2.62340000       0.00243148      -0.17475851       0.71107375
Zn       6.27867000       1.37281000      -2.62359000      -0.00353486      -0.16635734       0.71403000
Zn       3.13933000       1.37281000      -7.85796000      -0.00177519      -0.16466546       0.65373744
Zn       6.27867000       1.37281000      -7.85814000       0.00354479      -0.22768201       0.63702480
Zn       0.00000000       3.36856000      -0.00594000       0.10621516      -0.16826530      -0.22891321
Zn       3.13934000       3.36856000      -0.00613000      -0.11932287      -0.27573573      -0.17873640
Zn       0.00000000       3.36856000      -5.24050000       0.08769883      -0.51091578      -0.26149599
Zn       3.13934000       3.36856000      -5.24068000      -0.12079737      -0.46867255      -0.34114243
Zn       1.56967000       4.36645000      -2.62331000       0.02492802       0.48153492       0.25463071
Zn       4.70900000       4.36645000      -2.62350000      -0.01180002       0.31682010       0.42788174
Zn       1.56967000       4.36645000      -7.85787000       0.22873557       0.97996737      -0.02237515
Zn       4.70900000       4.36645000      -7.85805000      -0.12464203       0.05369563      -0.06393222
Zn       1.46042000       6.56585000      -0.04556000       0.13480454      -0.66583914      -0.21557600
Zn       4.36814000       6.47776000      -0.06384000       0.98824757      -0.29019113      -0.25606607
Zn       1.32050000       6.27812000      -5.32232000       0.72704001       0.30972163      -0.04845251
Zn       4.47455000       6.34125000      -4.97436000      -0.36546062       0.34203150      -0.66838674
Zn       3.13448000       7.57214000      -2.62406000      -0.92067187      -1.78917367       0.51255719
Zn       6.22621000       7.40938000      -2.84433000       0.64089097      -1.20990882       2.32599718
Zn       3.45662000       7.54709000      -7.70265000      -3.33500678      -0.06503558      -0.56705383
Zn       5.95933000       7.42377000      -8.12605000       1.88224967      -0.39376604       1.16040258
Zn       0.25744000       9.45601000      -0.18813000       0.14722147       0.78487226       0.07085172
Zn       3.22796000       9.67883000     -10.34499000      -1.19194299       0.07488798      -0.87750634
Zn       0.14310000       9.32522000      -5.25607000      -3.07148234      -0.48205133      -1.30086842
Zn       3.04785000       9.55701000      -5.23008000      -0.97104709      -1.60969476      -0.88655505
Zn       1.08623000      10.12241000      -2.77343000       1.64150977       0.36463919       0.51586865
Zn       4.24733000       9.81725000      -2.84234000      -0.08200353       0.54541282       0.77365131
Zn       1.48885000      10.17455000      -8.21026000      -0.53682930       0.08785525      -0.07647881
Zn       4.62299000       9.88392000      -8.07776000       0.11944748       1.32122585      -1.19495748
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-275.72790597 magmom=-0.0005402 free_energy=-275.73077639 stress="-0.008351639236452402 -0.0021281212543829927 0.0008028510860167958 -0.0021281212543829927 0.021625257790055502 -0.0010611337276604956 0.0008028510860167958 -0.0010611337276604956 0.0018772502363055329" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00990397       0.04613309       0.70173021
O        4.70901000       0.37493000      -1.99708000       0.00464496       0.04587493       0.70046274
O        1.56967000       0.37493000      -7.23145000      -0.00647797      -0.02329885       0.74321370
O        4.70901000       0.37493000      -7.23163000       0.00746705      -0.00690754       0.74175905
O        3.13933000       1.37281000      -4.61426000       0.00504482      -0.13530826       0.12961427
O        6.27867000       1.37281000      -4.61445000      -0.01618153      -0.12176685       0.13206419
O        3.13933000       1.37281000      -9.84882000       0.01045370      -0.19211051       0.08154040
O        6.27867000       1.37281000      -9.84900000      -0.01774133      -0.19847339       0.08033052
O        0.00000000       3.36856000      -1.99680000      -0.07881125      -0.12735933      -0.08361006
O        3.13934000       3.36856000      -1.99698000      -0.06416446      -0.28822367      -0.05938574
O        0.00000000       3.36856000      -7.23136000       0.02970362      -0.56941409       0.10870881
O        3.13934000       3.36856000      -7.23154000       0.04258406      -0.70985455       0.12896764
O        1.56967000       4.36645000      -4.61417000      -0.20220521       0.65520477       0.14754918
O        4.70900000       4.36645000      -4.61435000      -0.14663114       0.49482883       0.23372383
O        1.56967000       4.36645000      -9.84873000      -0.19576403       0.81834527      -0.28460266
O        4.70900000       4.36645000      -9.84891000      -0.06257169       1.05760447      -0.23641535
O        1.45997000       6.51689000      -2.02160000       0.22707638      -0.84482802       0.38418043
O        4.45384000       6.43668000      -2.04998000       1.08466999      -0.63052383       0.19012736
O        1.68759000       6.31958000      -7.29784000      -0.69451754       0.41669292       0.19711647
O        4.75316000       6.07889000      -7.19307000       0.25112111       2.27361215       0.99463725
O        2.85143000       7.36326000      -4.72542000       1.38184262       1.48853742       0.76114333
O        6.01483000       7.32350000      -4.77708000       1.24834296       1.19282556       0.09035568
O        2.94355000       7.54338000      -9.58085000       0.72160312       0.29356795      -0.91996983
O        6.02956000       7.67884000      -9.91316000       0.88068619      -0.93727977      -1.16115798
O        5.99483000       9.05958000      -1.89420000      -0.79607212       0.60356997      -1.17578136
O        2.87162000       9.33339000      -1.89903000      -1.27643420       1.19458176       1.38620394
O        6.27733000       9.18091000      -7.41153000       0.42314273       0.22942552       0.63171065
O        2.98893000       9.74383000      -7.21802000       0.06736319      -1.03012004       1.13266749
O        1.42753000      10.36398000      -4.48884000       0.59204172      -0.44193297      -0.45835151
O        4.79071000      10.41311000      -4.59215000      -0.38360098      -1.14883802      -0.46338528
O        1.63241000      10.66144000     -10.00524000      -0.30187054       1.00956117      -1.64174194
O        4.91204000      10.28007000      -9.78186000      -0.16511100       0.82882728      -2.82554135
Zn       1.56967000       0.37493000      -0.00603000       0.00233712       1.02410935      -1.36101429
Zn       4.70901000       0.37493000      -0.00622000      -0.00154941       1.01352686      -1.35828767
Zn       1.56967000       0.37493000      -5.24059000       0.00514828       0.99943233      -1.41961960
Zn       4.70901000       0.37493000      -5.24077000      -0.00409345       0.99213580      -1.41811883
Zn       3.13933000       1.37281000      -2.62340000      -0.00491805      -0.21141079       0.66418872
Zn       6.27867000       1.37281000      -2.62359000       0.00204063      -0.25598331       0.65124844
Zn       3.13933000       1.37281000      -7.85796000      -0.00312421      -0.08292060       0.69016639
Zn       6.27867000       1.37281000      -7.85814000       0.00670780      -0.11422958       0.67946856
Zn       0.00000000       3.36856000      -0.00594000       0.14741759      -0.18310724      -0.05289773
Zn       3.13934000       3.36856000      -0.00613000      -0.14294990      -0.16310167      -0.09266563
Zn       0.00000000       3.36856000      -5.24050000       0.08698722      -0.41402286      -0.37182873
Zn       3.13934000       3.36856000      -5.24068000      -0.11061158      -0.42963816      -0.39568711
Zn       1.56967000       4.36645000      -2.62331000       0.08045118       0.61476406       0.17493540
Zn       4.70900000       4.36645000      -2.62350000      -0.20689928       0.52120787       0.32645848
Zn       1.56967000       4.36645000      -7.85787000       0.13978857       0.67520846      -0.01511976
Zn       4.70900000       4.36645000      -7.85805000      -0.15140809      -1.64765786      -0.57261574
Zn       1.39581000       6.62842000     -10.46385000       0.44411642      -0.86710824      -0.07979334
Zn       4.55549000       6.50836000     -10.44105000      -0.76907483      -0.69230017      -0.90824864
Zn       1.36240000       6.37475000      -5.29170000      -0.14131708      -1.45610639      -1.25189981
Zn       4.48673000       6.33259000      -5.03903000      -1.14653456      -1.40304996      -0.80405086
Zn       3.05529000       7.63415000      -2.62510000      -0.66271757      -2.52749271      -0.68332433
Zn       6.22799000       7.33973000      -2.88100000      -0.73921929      -0.51883789       1.37012683
Zn       3.44535000       7.41390000      -7.64212000      -2.82244378      -0.66416752      -0.31169535
Zn       5.97186000       7.27629000      -8.12852000       2.08644360      -0.46696993       2.24989505
Zn       0.26791000       9.51153000      -0.16050000      -1.47675512       0.10580422       0.91474069
Zn       3.15655000       9.62540000     -10.35600000       1.47579607      -0.81334772      -0.87912641
Zn       0.15256000       9.22485000      -5.43386000      -1.06663432       0.92865413       0.19776349
Zn       3.04846000       9.50911000      -5.27091000       0.31210370       0.51329618       0.36882404
Zn       1.06807000      10.06197000      -2.69883000       0.70293072       0.03696923      -0.73302251
Zn       4.23188000       9.91086000      -2.92312000       1.97801161       0.88354262      -0.64411060
Zn       1.55012000      10.20790000      -8.30788000      -1.35852358      -0.81709193       2.52580381
Zn       4.57185000       9.83529000      -8.14169000       0.77876430       0.17694003       2.15164295
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.96765262 magmom=0.0004007 free_energy=-279.96886756 stress="-0.009032711676178268 -9.193493282061004e-07 -1.1517388133391992e-05 -9.193493282061004e-07 0.028606361705062772 1.527002059721979e-05 -1.1517388133391992e-05 1.527002059721979e-05 0.01581137678026465" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00022867       0.01382483       0.72323045
O        4.70901000       0.37493000      -1.99708000       0.00018804       0.01382992       0.72324828
O        1.56967000       0.37493000      -7.23145000       0.00025102       0.01381041       0.72325146
O        4.70901000       0.37493000      -7.23163000       0.00016405       0.01384213       0.72322838
O        3.13933000       1.37281000      -4.61426000       0.00045921      -0.17418221       0.10862074
O        6.27867000       1.37281000      -4.61445000       0.00041989      -0.17414635       0.10867245
O        3.13933000       1.37281000      -9.84882000       0.00048793      -0.17418648       0.10863643
O        6.27867000       1.37281000      -9.84900000       0.00039001      -0.17416858       0.10862633
O        0.00000000       3.36856000      -1.99680000       0.00030834      -0.34931975       0.02360391
O        3.13934000       3.36856000      -1.99698000       0.00025928      -0.34934226       0.02354697
O        0.00000000       3.36856000      -7.23136000       0.00032511      -0.34931671       0.02364563
O        3.13934000       3.36856000      -7.23154000       0.00024113      -0.34935142       0.02363742
O        1.56967000       4.36645000      -4.61417000       0.00029145       0.46163098      -0.01505343
O        4.70900000       4.36645000      -4.61435000       0.00040695       0.46163963      -0.01511949
O        1.56967000       4.36645000      -9.84873000       0.00030878       0.46162934      -0.01503161
O        4.70900000       4.36645000      -9.84891000       0.00038686       0.46165340      -0.01504701
O        1.56967000       6.36220000      -1.99689000       0.00025827      -0.46061368      -0.02062578
O        4.70901000       6.36220000      -1.99708000       0.00021783      -0.46060494      -0.02059699
O        1.56967000       6.36220000      -7.23145000       0.00028159      -0.46062337      -0.02058503
O        4.70901000       6.36220000      -7.23163000       0.00019511      -0.46059557      -0.02061593
O        3.13933000       7.36008000      -4.61426000       0.00041507       0.34187222       0.02860531
O        6.27867000       7.36008000      -4.61445000       0.00037400       0.34190980       0.02864474
O        3.13933000       7.36008000      -9.84882000       0.00044017       0.34187728       0.02862653
O        6.27867000       7.36008000      -9.84900000       0.00034625       0.34188787       0.02861679
O        0.00000000       9.35584000      -1.99680000       0.00034779       0.15469125       0.09114117
O        3.13934000       9.35584000      -1.99698000       0.00030461       0.15466931       0.09108494
O        0.00000000       9.35584000      -7.23136000       0.00036852       0.15469617       0.09118827
O        3.13934000       9.35584000      -7.23154000       0.00028685       0.15466347       0.09118321
O        1.56967000      10.35372000      -4.61417000       0.00026312      -0.01437746       0.73561740
O        4.70900000      10.35372000      -4.61435000       0.00037492      -0.01436146       0.73556165
O        1.56967000      10.35372000      -9.84873000       0.00028126      -0.01436320       0.73563659
O        4.70900000      10.35372000      -9.84891000       0.00035925      -0.01435208       0.73563129
Zn       1.56967000       0.37493000      -0.00603000      -0.00042263       1.01078912      -1.38795036
Zn       4.70901000       0.37493000      -0.00622000      -0.00043890       1.01082455      -1.38793605
Zn       1.56967000       0.37493000      -5.24059000      -0.00038665       1.01079301      -1.38795618
Zn       4.70901000       0.37493000      -5.24077000      -0.00047461       1.01080182      -1.38794638
Zn       3.13933000       1.37281000      -2.62340000      -0.00019790      -0.19303353       0.66615218
Zn       6.27867000       1.37281000      -2.62359000      -0.00020750      -0.19300140       0.66616309
Zn       3.13933000       1.37281000      -7.85796000      -0.00016642      -0.19303695       0.66616198
Zn       6.27867000       1.37281000      -7.85814000      -0.00023830      -0.19300367       0.66613925
Zn       0.00000000       3.36856000      -0.00594000      -0.00034002      -0.33618725      -0.18603534
Zn       3.13934000       3.36856000      -0.00613000      -0.00036207      -0.33620819      -0.18598798
Zn       0.00000000       3.36856000      -5.24050000      -0.00032617      -0.33616975      -0.18603732
Zn       3.13934000       3.36856000      -5.24068000      -0.00037559      -0.33622776      -0.18605563
Zn       1.56967000       4.36645000      -2.62331000      -0.00032634       0.44575254       0.07029503
Zn       4.70900000       4.36645000      -2.62350000      -0.00025109       0.44576150       0.07034896
Zn       1.56967000       4.36645000      -7.85787000      -0.00031199       0.44574260       0.07028051
Zn       4.70900000       4.36645000      -7.85805000      -0.00026663       0.44578835       0.07026280
Zn       1.56967000       6.36220000      -0.00603000      -0.00036083      -0.41675460       0.08086543
Zn       4.70901000       6.36220000      -0.00622000      -0.00038718      -0.41672397       0.08088935
Zn       1.56967000       6.36220000      -5.24059000      -0.00033009      -0.41675419       0.08087154
Zn       4.70901000       6.36220000      -5.24077000      -0.00041849      -0.41672731       0.08086775
Zn       3.13933000       7.36008000      -2.62340000      -0.00025771       0.32068098      -0.18781608
Zn       6.27867000       7.36008000      -2.62359000      -0.00027124       0.32070514      -0.18781134
Zn       3.13933000       7.36008000      -7.85796000      -0.00022542       0.32067354      -0.18782007
Zn       6.27867000       7.36008000      -7.85814000      -0.00030484       0.32070255      -0.18783534
Zn       0.00000000       9.35584000      -0.00594000      -0.00028598       0.19499064       0.66559873
Zn       3.13934000       9.35584000      -0.00613000      -0.00030652       0.19496330       0.66565071
Zn       0.00000000       9.35584000      -5.24050000      -0.00027024       0.19501033       0.66560518
Zn       3.13934000       9.35584000      -5.24068000      -0.00032166       0.19495037       0.66558514
Zn       1.56967000      10.35372000      -2.62331000      -0.00038478      -0.99984264      -1.39633637
Zn       4.70900000      10.35372000      -2.62350000      -0.00031444      -0.99983186      -1.39629547
Zn       1.56967000      10.35372000      -7.85787000      -0.00036890      -0.99983778      -1.39635430
Zn       4.70900000      10.35372000      -7.85805000      -0.00033022      -0.99981197      -1.39637447
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.45169806 magmom=-4e-06 free_energy=-279.45272084 stress="-0.005719705587405361 1.910900433980418e-06 0.001096998350358153 1.910900433980418e-06 0.025927185268287245 0.0004545658827778596 0.001096998350358153 0.0004545658827778596 0.009996109830889378" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00335191       0.01801188       0.70803156
O        4.70901000       0.37493000      -1.99708000       0.00420525       0.01573941       0.70864122
O        1.56967000       0.37493000      -7.23145000       0.00667921      -0.00212732       0.74242061
O        4.70901000       0.37493000      -7.23163000      -0.00631456       0.00519083       0.74200740
O        3.13933000       1.37281000      -4.61426000       0.00093121      -0.09551886       0.10369907
O        6.27867000       1.37281000      -4.61445000      -0.00289311      -0.08459939       0.11351184
O        3.13933000       1.37281000      -9.84882000      -0.01176433      -0.16483951       0.10789659
O        6.27867000       1.37281000      -9.84900000       0.01026050      -0.17472878       0.09698482
O        0.00000000       3.36856000      -1.99680000       0.02156195      -0.37174040      -0.06228299
O        3.13934000       3.36856000      -1.99698000       0.03059871      -0.45681568      -0.05865737
O        0.00000000       3.36856000      -7.23136000       0.01690747      -0.55041248       0.10893116
O        3.13934000       3.36856000      -7.23154000      -0.06426719      -0.40617678       0.10565199
O        1.56967000       4.36645000      -4.61417000      -0.01210071       0.40297532       0.04651811
O        4.70900000       4.36645000      -4.61435000      -0.03755493       0.63116802       0.01648998
O        1.56967000       4.36645000      -9.84873000       0.05210574       0.49813189      -0.02077809
O        4.70900000       4.36645000      -9.84891000      -0.12529311       0.54376938      -0.22114241
O        1.66777000       6.27592000      -2.03404000      -1.17511568       0.14804539       0.33523506
O        4.70535000       6.26846000      -1.98867000      -0.19543789       0.00862958      -0.01588231
O        1.44419000       6.30787000      -7.17659000       0.96645828       0.03934985      -0.39525587
O        4.73266000       6.26194000      -7.32873000      -0.48286715       0.59817323       0.98944655
O        3.12886000       7.39604000      -4.68140000      -0.65460085      -0.00280998       0.57717865
O        6.21465000       7.48216000      -4.57169000       0.26439770      -1.43317339      -0.13982620
O        3.00646000       7.52756000      -9.83642000       0.86826702      -1.14970352       0.06461224
O        6.24611000       7.32306000      -9.81809000       0.06079944       0.58984643      -0.41344886
O        0.00452000       9.38541000      -2.01919000       0.32427560      -0.31251612       0.38183652
O        3.13820000       9.31572000      -1.97189000      -0.14741204       0.10614633      -0.78830789
O        0.08720000       9.39194000      -7.18115000      -0.79122045      -0.37180949      -0.18303293
O        3.23321000       9.28633000      -7.14338000      -0.36604403       0.37614707      -0.31353792
O        1.66723000      10.37181000      -4.64120000      -0.61182125       0.33547030      -0.26019405
O        4.88383000      10.39132000      -4.52193000      -0.93622481      -0.26879451      -0.71590133
O        1.53394000      10.31356000      -9.80713000       0.45438407       0.21887969       0.80301929
O        4.71209000      10.39066000      -9.77810000      -0.31690251      -0.16346184      -0.95359205
Zn       1.56967000       0.37493000      -0.00603000       0.00213592       1.00876023      -1.38362128
Zn       4.70901000       0.37493000      -0.00622000      -0.00286943       1.01734237      -1.38566627
Zn       1.56967000       0.37493000      -5.24059000      -0.00079200       0.99286613      -1.41762343
Zn       4.70901000       0.37493000      -5.24077000       0.00078491       0.99206176      -1.41593444
Zn       3.13933000       1.37281000      -2.62340000       0.00136949      -0.18349521       0.70164718
Zn       6.27867000       1.37281000      -2.62359000       0.00025955      -0.20674820       0.69246487
Zn       3.13933000       1.37281000      -7.85796000      -0.00035242      -0.18356751       0.65991951
Zn       6.27867000       1.37281000      -7.85814000      -0.00108008      -0.14175915       0.67717225
Zn       0.00000000       3.36856000      -0.00594000      -0.11947353      -0.29279370      -0.15007494
Zn       3.13934000       3.36856000      -0.00613000       0.11862130      -0.32346844      -0.17299574
Zn       0.00000000       3.36856000      -5.24050000       0.00292002      -0.46380904      -0.36660024
Zn       3.13934000       3.36856000      -5.24068000      -0.01130279      -0.51940647      -0.31634472
Zn       1.56967000       4.36645000      -2.62331000       0.02024913       0.00856155       0.15361752
Zn       4.70900000       4.36645000      -2.62350000      -0.01758841      -0.19106046       0.16161521
Zn       1.56967000       4.36645000      -7.85787000      -0.11394340       0.37907602       0.09694660
Zn       4.70900000       4.36645000      -7.85805000       0.09234247       0.06955535      -0.14071404
Zn       1.57158000       6.34022000     -10.45914000      -0.21081995      -0.23002383      -0.06413592
Zn       4.66746000       6.43189000      -0.03085000      -0.43095762      -0.45959346       0.79093846
Zn       1.54768000       6.29609000      -5.22455000      -0.57544940       0.21544531       0.19685556
Zn       4.60662000       6.33933000      -5.17881000       1.31084635      -0.58383029      -0.95502927
Zn       3.15761000       7.27524000      -2.68913000       0.02959973       0.92991144       0.04868083
Zn       6.20935000       7.27993000      -2.60632000       1.08613046       0.80452998      -0.09058326
Zn       3.13599000       7.32536000      -7.84867000      -0.30367007       0.14593695       0.07829405
Zn       6.25729000       7.43152000      -7.84592000      -0.03627835      -0.05506355      -0.11422649
Zn       6.25226000       9.42296000      -0.03572000       0.09325279      -0.02995925       0.38212021
Zn       3.12755000       9.37353000      -0.05466000      -0.12985810       0.88059353       1.10132524
Zn       0.06232000       9.30032000      -5.25734000      -0.12111846       0.94658313       0.99089324
Zn       3.14246000       9.33312000      -5.16111000       1.39356385       0.64000756      -0.02238381
Zn       1.57059000      10.32318000      -2.79771000      -0.12003796      -1.18084772       0.38932570
Zn       4.68337000      10.29745000      -2.68431000      -0.01792497      -0.82865279      -0.29557798
Zn       1.58724000      10.32380000      -7.83849000       1.09969685      -0.84457675      -1.44382205
Zn       4.75160000      10.25053000      -7.95778000      -0.17890152      -0.83902202       0.40324506
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.95364254 magmom=0.0005184 free_energy=-279.95422354 stress="-0.004977662659949357 0.0003924312474900895 9.954784505615976e-05 0.0003924312474900895 0.02479503632387544 -0.0009339378446633742 9.954784505615976e-05 -0.0009339378446633742 0.006256975935021708" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00047418       0.01223247       0.70723774
O        4.70901000       0.37493000      -1.99708000      -0.00003200       0.01401998       0.70843652
O        1.56967000       0.37493000      -7.23145000       0.00200444       0.00174188       0.74701178
O        4.70901000       0.37493000      -7.23163000      -0.00137775       0.00123981       0.74627676
O        3.13933000       1.37281000      -4.61426000      -0.00165497      -0.07711949       0.09846205
O        6.27867000       1.37281000      -4.61445000      -0.00303985      -0.08029658       0.10003999
O        3.13933000       1.37281000      -9.84882000      -0.01623241      -0.16390058       0.10967815
O        6.27867000       1.37281000      -9.84900000       0.01430809      -0.16167881       0.10689785
O        0.00000000       3.36856000      -1.99680000      -0.01675026      -0.52167170      -0.08040938
O        3.13934000       3.36856000      -1.99698000      -0.03834440      -0.52244171      -0.07907134
O        0.00000000       3.36856000      -7.23136000      -0.00583405      -0.52896400       0.13507841
O        3.13934000       3.36856000      -7.23154000      -0.04694902      -0.49014891       0.13479210
O        1.56967000       4.36645000      -4.61417000       0.02409630      -0.01750315       0.12984670
O        4.70900000       4.36645000      -4.61435000      -0.12366624       0.32234244       0.10442644
O        1.56967000       4.36645000      -9.84873000       0.02355736       0.37179634       0.02077849
O        4.70900000       4.36645000      -9.84891000      -0.10556849       0.62720507      -0.07468718
O        1.53286000       6.22983000      -2.00455000       0.28945832       0.73938210       0.09885130
O        4.65593000       6.18659000      -1.97868000      -0.17837819       0.99882512       0.09102691
O        1.51188000       6.26428000      -7.20234000      -0.17608940       0.59033833      -0.15947705
O        4.66467000       6.27389000      -7.21183000       0.42112630       0.39798790       0.24042261
O        2.99342000       7.42422000      -4.63909000       0.39691674      -0.47610652      -0.27706195
O        6.20151000       7.33251000      -4.56655000      -0.07429967       0.06172593      -0.18550886
O        3.05413000       7.47838000      -9.82005000      -0.00957387      -0.24295368      -0.18452555
O        6.22547000       7.42077000      -9.86700000       0.14439343       0.06566938       0.07919120
O        0.07153000       9.35850000      -1.97739000      -0.28937187      -0.08623134      -0.56175376
O        3.10131000       9.29484000      -2.08520000      -0.13846180      -0.16743850       0.57990830
O        0.03267000       9.36120000      -7.16519000       0.34908375      -0.12462253      -0.03030729
O        3.24830000       9.29679000      -7.11369000      -0.29538970      -0.06305483      -0.17553737
O        1.65031000      10.46734000      -4.75479000      -0.05570071      -0.06830805      -0.68411063
O        4.86416000      10.37254000      -4.57681000      -0.26674951      -0.27524543      -0.62277497
O        1.57896000      10.31671000      -9.64288000      -0.48749035       0.05953072      -2.49275170
O        4.64954000      10.40748000      -9.88139000       0.18838188       0.10734180      -0.10567377
Zn       1.56967000       0.37493000      -0.00603000       0.00169191       1.00607289      -1.39092241
Zn       4.70901000       0.37493000      -0.00622000      -0.00134624       1.01667596      -1.39231043
Zn       1.56967000       0.37493000      -5.24059000       0.00201211       0.98837071      -1.41967641
Zn       4.70901000       0.37493000      -5.24077000      -0.00152969       0.98680029      -1.41954625
Zn       3.13933000       1.37281000      -2.62340000      -0.00022429      -0.17083018       0.71809591
Zn       6.27867000       1.37281000      -2.62359000      -0.00051750      -0.17226698       0.71976064
Zn       3.13933000       1.37281000      -7.85796000       0.00300840      -0.16769707       0.66147829
Zn       6.27867000       1.37281000      -7.85814000      -0.00384532      -0.15502623       0.66771823
Zn       0.00000000       3.36856000      -0.00594000      -0.16679540      -0.28552312      -0.19944679
Zn       3.13934000       3.36856000      -0.00613000       0.16435272      -0.33228633      -0.19542901
Zn       0.00000000       3.36856000      -5.24050000      -0.01576611      -0.55321952      -0.39087369
Zn       3.13934000       3.36856000      -5.24068000      -0.00312527      -0.60684070      -0.36864371
Zn       1.56967000       4.36645000      -2.62331000      -0.00780512      -0.21895626       0.21915699
Zn       4.70900000       4.36645000      -2.62350000       0.03788065      -0.71371218       0.12439930
Zn       1.56967000       4.36645000      -7.85787000      -0.07126477       0.23059487       0.06869886
Zn       4.70900000       4.36645000      -7.85805000       0.07128148       0.30641471      -0.10615069
Zn       1.56007000       6.30169000     -10.44463000      -0.40347997       0.25291871       0.02284594
Zn       4.59930000       6.47956000      -0.01371000       0.40404145      -0.69831775       0.48299559
Zn       1.49020000       6.23283000      -5.19834000      -0.35437903       0.40565917      -0.44430172
Zn       4.56255000       6.28339000      -5.16453000       0.52650392       0.21440947      -0.75358823
Zn       3.17445000       7.23149000      -2.75441000      -0.75430646       0.26779958       1.18595326
Zn       6.19319000       7.23669000      -2.59143000       0.70376384       0.66298188       0.10665400
Zn       3.11392000       7.29763000      -7.83404000      -0.25438568       0.41206431       0.18957437
Zn       6.23235000       7.50246000      -7.84120000       0.11291066      -1.23712201      -0.17522093
Zn       6.23282000       9.49427000      -0.04164000       0.75921984      -0.11240053       0.53504954
Zn       3.10487000       9.43758000      -0.04885000      -0.49729699      -0.02988984       0.06341668
Zn       0.12314000       9.28709000      -5.21764000      -0.47550073       0.25325883       0.50102874
Zn       3.22272000       9.34724000      -5.07375000       0.54050691       0.65321612      -0.96168438
Zn       1.56245000      10.21478000      -2.96548000      -0.40860494      -0.82752570       1.29920428
Zn       4.65799000      10.18067000      -2.77046000       0.73810959      -0.60910598       0.53334418
Zn       1.66576000      10.23246000      -7.88654000       0.49822478      -0.91581775       1.76677459
Zn       4.78635000      10.08205000      -8.05588000      -0.66523270      -0.15439287       0.12693274
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.22597279 magmom=-1.9e-06 free_energy=-279.22606368 stress="-0.013025310480176496 0.0003990316995642931 -0.0012365949261016705 0.0003990316995642931 0.023220951383888775 -0.003108678116594323 -0.0012365949261016705 -0.003108678116594323 0.011845841178560782" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00040794       0.02006591       0.70681128
O        4.70901000       0.37493000      -1.99708000      -0.00055870       0.02024188       0.70798233
O        1.56967000       0.37493000      -7.23145000       0.00114053       0.01988594       0.74082440
O        4.70901000       0.37493000      -7.23163000      -0.00044945       0.02129534       0.74043333
O        3.13933000       1.37281000      -4.61426000      -0.00545962      -0.09153952       0.09891211
O        6.27867000       1.37281000      -4.61445000      -0.00156689      -0.06371041       0.09816917
O        3.13933000       1.37281000      -9.84882000      -0.01449508      -0.16565765       0.11121549
O        6.27867000       1.37281000      -9.84900000       0.01204448      -0.14852665       0.11139283
O        0.00000000       3.36856000      -1.99680000      -0.04767667      -0.43293160      -0.07279811
O        3.13934000       3.36856000      -1.99698000      -0.07928110      -0.41191014      -0.06894073
O        0.00000000       3.36856000      -7.23136000      -0.01679354      -0.40716886       0.13454719
O        3.13934000       3.36856000      -7.23154000      -0.01155086      -0.39549856       0.12899784
O        1.56967000       4.36645000      -4.61417000       0.06643932      -0.44546141       0.23147353
O        4.70900000       4.36645000      -4.61435000      -0.14396002      -0.19528499       0.27793200
O        1.56967000       4.36645000      -9.84873000      -0.04043166       0.12677133       0.06604592
O        4.70900000       4.36645000      -9.84891000      -0.04324292       0.62809900       0.09088869
O        1.45444000       6.30344000      -1.94755000       1.10686078      -0.61619519      -0.14579332
O        4.58208000       6.27561000      -1.95287000       0.61178466      -0.30825187       0.03742130
O        1.54260000       6.31786000      -7.26016000      -0.97119172      -0.38339546       0.34522925
O        4.67005000       6.37572000      -7.07159000       0.39397400      -0.42142477      -1.67916932
O        2.92789000       7.36921000      -4.64317000       0.57984004       0.18294888      -0.36763180
O        6.17089000       7.18284000      -4.58228000      -0.19101548       1.31273082       0.39429894
O        3.07724000       7.37974000      -9.81152000      -1.03377901       0.88914002       0.37377696
O        6.22869000       7.52894000      -9.90283000      -0.12523319      -0.65818440       0.34457766
O        0.07346000       9.30858000      -2.03835000      -0.61394754       0.01334631      -0.39982923
O        3.04609000       9.24841000      -2.11269000       0.25502606       0.08608345       0.23806789
O        0.03296000       9.30941000      -7.16203000       0.50099089       0.38921105      -0.19381261
O        3.22458000       9.28882000      -7.12323000       0.96296580      -0.66740918       0.02873678
O        1.62159000      10.54082000      -4.97967000       0.52919477      -0.80855235       1.49263064
O        4.82277000      10.32281000      -4.73638000       1.38679265       0.67785544       1.35330071
O        1.53985000      10.34694000      -9.81200000      -0.01781011       0.46009474       1.18598331
O        4.62717000      10.44560000     -10.02524000       0.23368362      -0.10695329       1.15287633
Zn       1.56967000       0.37493000      -0.00603000      -0.00031211       0.99582601      -1.39321751
Zn       4.70901000       0.37493000      -0.00622000       0.00062338       1.00464542      -1.39410661
Zn       1.56967000       0.37493000      -5.24059000       0.00310478       0.98041242      -1.41328023
Zn       4.70901000       0.37493000      -5.24077000      -0.00283582       0.98090609      -1.41469069
Zn       3.13933000       1.37281000      -2.62340000      -0.00055098      -0.20205707       0.70698595
Zn       6.27867000       1.37281000      -2.62359000      -0.00262530      -0.19885493       0.71101152
Zn       3.13933000       1.37281000      -7.85796000       0.00461970      -0.20409844       0.65587037
Zn       6.27867000       1.37281000      -7.85814000      -0.00485040      -0.19962240       0.65671799
Zn       0.00000000       3.36856000      -0.00594000      -0.15114173      -0.29829018      -0.18874716
Zn       3.13934000       3.36856000      -0.00613000       0.14512856      -0.32258998      -0.18620393
Zn       0.00000000       3.36856000      -5.24050000      -0.05779134      -0.58894872      -0.33296253
Zn       3.13934000       3.36856000      -5.24068000       0.02133560      -0.60669906      -0.32170330
Zn       1.56967000       4.36645000      -2.62331000      -0.04042054       0.31288681       0.38026876
Zn       4.70900000       4.36645000      -2.62350000       0.02206746       0.04431936       0.31839639
Zn       1.56967000       4.36645000      -7.85787000      -0.05049890       0.47281164       0.09418429
Zn       4.70900000       4.36645000      -7.85805000       0.04095289       0.68876855       0.03550495
Zn       1.52646000       6.27672000     -10.42864000      -0.41982155       0.69780512       0.14056665
Zn       4.55920000       6.48625000     -10.44097000       1.59856719      -0.86363798      -0.10862770
Zn       1.41428000       6.19085000      -5.19645000       0.29248367       0.63901817      -0.93810721
Zn       4.54880000       6.23491000      -5.18672000      -0.07030307       0.55558338       0.28037532
Zn       3.15057000       7.20735000      -2.76213000      -1.15181813       0.50845777       0.85055014
Zn       6.21246000       7.23304000      -2.57438000      -0.25394476       0.74001961      -0.18490469
Zn       3.08213000       7.29224000      -7.81116000       0.43536738       0.49396733      -0.01672577
Zn       6.21319000       7.50776000      -7.84697000       0.23581823      -1.50967683      -0.29878809
Zn       6.24972000       9.55878000      -0.02484000       0.15363099      -0.63609118      -0.45501175
Zn       3.05780000       9.50148000      -0.03941000      -0.02102679      -0.79285301      -0.69536005
Zn       0.15911000       9.28942000      -5.15214000      -0.62181874      -0.41457262      -0.65928454
Zn       3.32124000       9.38700000      -5.03864000      -2.11138878      -0.89988134      -1.69835916
Zn       1.53447000      10.06068000      -3.07508000       0.04920676       0.09287825      -0.13156007
Zn       4.66832000      10.02595000      -2.83363000       0.56207553      -0.23630640       0.11643935
Zn       1.76684000      10.09354000      -7.88694000      -1.41946785       0.14990094      -0.93869751
Zn       4.78735000       9.89936000      -8.14541000      -0.46706730       0.49625947      -0.44108392
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.78430052 magmom=-2.31e-05 free_energy=-279.78435327 stress="-0.010459696797742713 0.00043392621698153295 0.0002083642500246375 0.00043392621698153295 0.022333788120146813 -0.0006860318242886198 0.0002083642500246375 -0.0006860318242886198 0.008432004770644073" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00235820       0.03237780       0.70637204
O        4.70901000       0.37493000      -1.99708000       0.00217569       0.02635045       0.70757120
O        1.56967000       0.37493000      -7.23145000       0.00785043       0.03052080       0.74194198
O        4.70901000       0.37493000      -7.23163000      -0.00785996       0.03143912       0.74213104
O        3.13933000       1.37281000      -4.61426000      -0.00371384      -0.06470687       0.09317940
O        6.27867000       1.37281000      -4.61445000      -0.00429188      -0.06906258       0.10132829
O        3.13933000       1.37281000      -9.84882000      -0.01320187      -0.13446473       0.11766601
O        6.27867000       1.37281000      -9.84900000       0.00640065      -0.13423456       0.10769089
O        0.00000000       3.36856000      -1.99680000      -0.03386679      -0.38487662      -0.08258046
O        3.13934000       3.36856000      -1.99698000      -0.00855663      -0.44214276      -0.08337153
O        0.00000000       3.36856000      -7.23136000      -0.03962927      -0.49591568       0.15471858
O        3.13934000       3.36856000      -7.23154000      -0.02430526      -0.30297998       0.13451191
O        1.56967000       4.36645000      -4.61417000      -0.01609481      -0.20442941       0.19160658
O        4.70900000       4.36645000      -4.61435000      -0.07546981      -0.07955988       0.17849528
O        1.56967000       4.36645000      -9.84873000      -0.07426874       0.15723539       0.08371870
O        4.70900000       4.36645000      -9.84891000      -0.08066234       0.61131234       0.03166106
O        1.57538000       6.27199000      -1.93354000      -0.66810810      -0.30704828      -0.21598824
O        4.62785000       6.31706000      -1.92588000       0.12171511      -0.48289395      -0.19978291
O        1.40948000       6.30420000      -7.24673000       0.76202006      -0.40783859       0.18978301
O        4.73862000       6.36816000      -7.22947000      -0.82246187      -0.97642306       0.22485895
O        2.98850000       7.34486000      -4.71524000      -0.03450321       0.00004802       0.41379252
O        6.11894000       7.30081000      -4.53803000       0.39649686       0.06178507      -0.34862843
O        2.93857000       7.44984000      -9.75728000       0.76046358      -0.01201252      -0.41706617
O        6.20356000       7.50247000      -9.87352000      -0.14338676      -0.19332020      -0.17399881
O        6.27096000       9.25454000      -2.14944000       1.30825277      -0.31150898       1.43104873
O        3.04091000       9.22164000      -2.08115000       0.04618957       0.04322715      -0.05630023
O        0.13017000       9.32499000      -7.19753000      -0.50036564      -0.38126712       0.02195056
O        3.35223000       9.16558000      -7.12973000      -0.42507441       0.17495185       0.17855591
O        1.70727000      10.44946000      -4.90811000       0.21856326      -0.12448187      -0.09879172
O        4.96801000      10.37774000      -4.64109000      -0.97297178      -0.00738750      -0.17977982
O        1.51296000      10.46212000      -9.79433000       0.47890489      -0.15010381       0.72638304
O        4.64729000      10.45493000      -9.94230000      -0.28358860      -0.33340505      -0.50286528
Zn       1.56967000       0.37493000      -0.00603000      -0.00148502       0.98731470      -1.39736213
Zn       4.70901000       0.37493000      -0.00622000       0.00110420       0.99403426      -1.39871313
Zn       1.56967000       0.37493000      -5.24059000      -0.00157303       0.96995309      -1.41816089
Zn       4.70901000       0.37493000      -5.24077000       0.00140112       0.96893895      -1.41892621
Zn       3.13933000       1.37281000      -2.62340000       0.00097848      -0.20116688       0.71958717
Zn       6.27867000       1.37281000      -2.62359000      -0.00196551      -0.21726848       0.71303221
Zn       3.13933000       1.37281000      -7.85796000       0.00313140      -0.23665313       0.65149382
Zn       6.27867000       1.37281000      -7.85814000      -0.00484024      -0.18960086       0.66706947
Zn       0.00000000       3.36856000      -0.00594000      -0.11696535      -0.33613573      -0.19187694
Zn       3.13934000       3.36856000      -0.00613000       0.10756903      -0.31433309      -0.21939320
Zn       0.00000000       3.36856000      -5.24050000      -0.02572327      -0.65346989      -0.36562293
Zn       3.13934000       3.36856000      -5.24068000      -0.02208835      -0.63911821      -0.31688980
Zn       1.56967000       4.36645000      -2.62331000       0.00374694       0.20935253       0.35155242
Zn       4.70900000       4.36645000      -2.62350000      -0.01727380       0.34054270       0.46144338
Zn       1.56967000       4.36645000      -7.85787000      -0.09836844       0.39795026       0.05934044
Zn       4.70900000       4.36645000      -7.85805000       0.10244096       0.61002724      -0.01002309
Zn       1.47306000       6.28987000     -10.40689000      -0.10221211       0.49005632       0.05059656
Zn       4.59456000       6.44999000     -10.40240000      -0.15777441      -0.07874147       0.17359230
Zn       1.35620000       6.19074000      -5.24296000       0.14894632       1.02024456      -0.28579329
Zn       4.53790000       6.22227000      -5.20545000       0.33960490       0.73470199      -0.51433735
Zn       3.07159000       7.21178000      -2.72198000       0.09602756       0.52668435       0.10667844
Zn       6.22543000       7.26546000      -2.56419000       0.24453651      -0.11119093       0.23400199
Zn       3.06887000       7.30826000      -7.78812000      -0.13644150      -0.50998168       0.10409253
Zn       6.20967000       7.43622000      -7.86839000       0.39026736       0.01944366      -0.19363816
Zn       6.27494000       9.58215000      -0.03198000      -0.00469693      -0.53802271      -0.68481852
Zn       3.01068000       9.52086000      -0.06495000       0.20408711      -0.25801845      -0.35038905
Zn       0.15888000       9.26811000      -5.12998000      -0.42325354      -0.44929663      -1.63833506
Zn       3.32686000       9.39051000      -5.09570000       0.35998259      -0.10435846      -1.13971172
Zn       1.51137000       9.91990000      -3.16766000       0.32329800       0.09401194       1.77035917
Zn       4.69967000       9.87347000      -2.88287000      -1.29792979       0.44882563       0.43003252
Zn       1.79521000       9.96733000      -7.91928000      -0.50484352       0.33088241      -0.67709088
Zn       4.76787000       9.75861000      -8.24460000       0.71601922       0.52520801       0.80839788
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.46478184 magmom=0.000508 free_energy=-279.46514377 stress="-0.007115131828791694 0.00032294379613506343 0.0020168009494399937 0.00032294379613506343 0.01757553029074883 -0.0005795591247214385 0.0020168009494399937 -0.0005795591247214385 0.004797099090212864" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00041851       0.02817763       0.71667149
O        4.70901000       0.37493000      -1.99708000      -0.00070272       0.01585576       0.71734516
O        1.56967000       0.37493000      -7.23145000       0.00268583       0.02496978       0.73908710
O        4.70901000       0.37493000      -7.23163000      -0.00658801       0.03128729       0.73743225
O        3.13933000       1.37281000      -4.61426000       0.00034843      -0.06864014       0.09377278
O        6.27867000       1.37281000      -4.61445000      -0.01022953      -0.07228709       0.09786758
O        3.13933000       1.37281000      -9.84882000      -0.01279950      -0.10840964       0.11355280
O        6.27867000       1.37281000      -9.84900000       0.00340927      -0.11795391       0.10854658
O        0.00000000       3.36856000      -1.99680000      -0.02330551      -0.50283676      -0.04784059
O        3.13934000       3.36856000      -1.99698000       0.02107102      -0.51559818      -0.05984212
O        0.00000000       3.36856000      -7.23136000      -0.02312001      -0.55538605       0.11536511
O        3.13934000       3.36856000      -7.23154000      -0.09174883      -0.45145251       0.10619756
O        1.56967000       4.36645000      -4.61417000      -0.14434525       0.34338537      -0.00373582
O        4.70900000       4.36645000      -4.61435000       0.00228030       0.33449067      -0.02225940
O        1.56967000       4.36645000      -9.84873000      -0.08814539       0.50952186       0.09770526
O        4.70900000       4.36645000      -9.84891000      -0.09688329       0.53052140      -0.10195858
O        1.57562000       6.18261000      -1.95360000      -0.67809841       0.70375386       0.32793684
O        4.70326000       6.26323000      -1.93523000      -0.62902384       0.29176122      -0.09409385
O        1.41002000       6.21849000      -7.20599000       0.55097506       0.54795107      -0.61061110
O        4.66203000       6.19772000      -7.37076000      -0.01656331       1.19132190       1.09423398
O        3.04463000       7.33231000      -4.70332000      -0.45759350       0.03466602       0.44701664
O        6.14301000       7.43407000      -4.55039000       0.09331276      -1.24774501      -0.12823809
O        2.93527000       7.52972000      -9.77726000       0.43712983      -0.56671036      -0.15130372
O        6.15846000       7.44145000      -9.86715000       0.36776237       0.55123062       0.04842754
O        0.11321000       9.17100000      -1.99355000      -0.31547290       0.42904949      -0.02364511
O        3.05741000       9.20157000      -2.05431000       0.01381546      -0.24238059      -0.01463968
O        0.12761000       9.26264000      -7.22475000      -0.42134170      -0.68154422       0.13771813
O        3.41504000       9.07281000      -7.10949000      -0.76907011       0.56002676      -0.65953280
O        1.81160000      10.33939000      -4.84858000      -1.27848177       0.37261726      -0.36471676
O        4.96545000      10.43569000      -4.56611000      -0.26251330      -0.67256821      -0.57161473
O        1.57440000      10.55319000      -9.64753000      -0.46331986      -0.53272730      -1.53483314
O        4.62432000      10.39603000      -9.95744000       0.26854405      -0.28103108      -0.59764927
Zn       1.56967000       0.37493000      -0.00603000      -0.00181859       0.98497933      -1.40755209
Zn       4.70901000       0.37493000      -0.00622000       0.00029328       0.99141019      -1.40975186
Zn       1.56967000       0.37493000      -5.24059000      -0.00467212       0.97587642      -1.41928178
Zn       4.70901000       0.37493000      -5.24077000       0.00343282       0.97288122      -1.41726333
Zn       3.13933000       1.37281000      -2.62340000       0.00031862      -0.17854981       0.72235070
Zn       6.27867000       1.37281000      -2.62359000      -0.00123141      -0.18254744       0.71740467
Zn       3.13933000       1.37281000      -7.85796000      -0.00219072      -0.20665778       0.67304050
Zn       6.27867000       1.37281000      -7.85814000      -0.00198253      -0.18175531       0.68225857
Zn       0.00000000       3.36856000      -0.00594000      -0.10512751      -0.40159659      -0.27523992
Zn       3.13934000       3.36856000      -0.00613000       0.09136103      -0.35281206      -0.28446576
Zn       0.00000000       3.36856000      -5.24050000       0.02192138      -0.65784788      -0.34305584
Zn       3.13934000       3.36856000      -5.24068000      -0.06969619      -0.59790813      -0.33113194
Zn       1.56967000       4.36645000      -2.62331000      -0.00476142      -0.41831955       0.07934797
Zn       4.70900000       4.36645000      -2.62350000      -0.00165035       0.19850017       0.40069789
Zn       1.56967000       4.36645000      -7.85787000      -0.00202201      -0.32255836      -0.06840340
Zn       4.70900000       4.36645000      -7.85805000       0.07338520      -0.76587161      -0.23849070
Zn       1.41634000       6.32889000     -10.38383000       0.65122299      -0.08604082      -0.27810607
Zn       4.62529000       6.40117000     -10.35938000      -0.97579934      -0.40009484      -0.42155450
Zn       1.31116000       6.24356000      -5.30247000       0.55200608       0.32166149       0.99870635
Zn       4.54524000       6.24701000      -5.24825000       0.48261688       0.13666561      -0.34837554
Zn       2.99513000       7.24391000      -2.67377000       0.97233871      -0.22166386      -0.01702464
Zn       6.24807000       7.29026000      -2.54429000       0.02877079      -0.87642981       0.06677809
Zn       3.05111000       7.29568000      -7.76305000      -0.23633485      -1.03148320      -0.46243808
Zn       6.22473000       7.35266000      -7.89827000      -0.06463372      -0.28002542       0.24077571
Zn       0.02248000       9.57561000      -0.07380000       0.37159741       0.28698877       0.46564434
Zn       2.97426000       9.52237000      -0.11054000       0.08959632      -0.00998098       0.24425366
Zn       0.13266000       9.23123000      -5.19729000      -0.24111131       1.20154177      -1.20041636
Zn       3.34511000       9.37862000      -5.21845000       1.36642520      -0.22863896       0.05653067
Zn       1.50346000       9.78485000      -3.16307000       0.16459852       0.38636471       1.51410556
Zn       4.67813000       9.73905000      -2.90218000       0.11692586       0.35480509       0.79543955
Zn       1.78997000       9.85788000      -7.98452000       0.18410835       0.02935684       0.83530839
Zn       4.78340000       9.64756000      -8.29995000       0.57054349       0.67643388       0.71754716
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.4013694 magmom=0.0004369 free_energy=-279.40166165 stress="-0.012583064138043377 0.0011041419697640368 0.0007403494874414785 0.0011041419697640368 0.01538540233953213 -0.003388795623099883 0.0007403494874414785 -0.003388795623099883 0.004604296464091807" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00171048       0.01677666       0.73335369
O        4.70901000       0.37493000      -1.99708000      -0.00299370       0.01212697       0.73288478
O        1.56967000       0.37493000      -7.23145000      -0.00478793       0.03742338       0.71776653
O        4.70901000       0.37493000      -7.23163000       0.00333004       0.03914796       0.71755305
O        3.13933000       1.37281000      -4.61426000      -0.00058865      -0.13103177       0.09454599
O        6.27867000       1.37281000      -4.61445000      -0.00511990      -0.13880459       0.08734325
O        3.13933000       1.37281000      -9.84882000       0.00123620      -0.08296907       0.11181510
O        6.27867000       1.37281000      -9.84900000      -0.00777208      -0.08959380       0.11948077
O        0.00000000       3.36856000      -1.99680000      -0.05823460      -0.53683157       0.03926899
O        3.13934000       3.36856000      -1.99698000      -0.04655135      -0.46537345       0.02708255
O        0.00000000       3.36856000      -7.23136000      -0.04369430      -0.35529774       0.01206846
O        3.13934000       3.36856000      -7.23154000      -0.05282866      -0.45160481       0.01905497
O        1.56967000       4.36645000      -4.61417000      -0.15822839       0.53890970      -0.12266880
O        4.70900000       4.36645000      -4.61435000      -0.02045399       0.36993151      -0.12447365
O        1.56967000       4.36645000      -9.84873000      -0.10528643       0.59170456       0.10330693
O        4.70900000       4.36645000      -9.84891000      -0.02745050       0.45138384       0.10457346
O        1.43311000       6.21674000      -1.90937000       0.95795883      -0.18556442       0.12580386
O        4.64612000       6.26639000      -1.96448000      -0.34405936       0.33148406       0.18799083
O        1.52848000       6.22730000      -7.26565000      -1.07824196      -0.15035959       0.35145673
O        4.57412000       6.22651000      -7.27792000       1.15293789       0.23649942       0.14291888
O        3.01472000       7.32653000      -4.60091000       0.07986322       0.01620546      -0.49982426
O        6.18198000       7.34300000      -4.59584000      -0.77797070       0.30402458       0.43380784
O        3.04056000       7.48982000      -9.83496000      -0.30396880      -0.49231861       0.29898056
O        6.17145000       7.48072000      -9.85595000      -0.16308977      -0.12130305       0.07502584
O        0.20356000       9.13988000      -1.86589000      -1.39719865      -0.19595209      -1.84293346
O        3.07738000       9.13513000      -2.03080000      -0.12146802       0.13259355       0.00663334
O        0.03998000       9.05833000      -7.24124000       0.60161339       0.52889384      -0.54699415
O        3.30668000       9.09557000      -7.22831000       0.51109160      -0.06843504      -0.05540799
O        1.68705000      10.27224000      -4.86974000       0.32412648      -0.72368310       0.66757699
O        4.87999000      10.34545000      -4.60329000       0.26731049      -0.57629404       0.39068907
O        1.55117000      10.51552000      -9.75203000      -0.06923560      -0.40793886       0.50747743
O        4.64700000      10.27084000     -10.09200000      -0.14745274      -0.04854361       1.01764739
Zn       1.56967000       0.37493000      -0.00603000      -0.00071162       0.98305502      -1.42165949
Zn       4.70901000       0.37493000      -0.00622000       0.00120838       0.97996469      -1.42149128
Zn       1.56967000       0.37493000      -5.24059000      -0.00088369       0.99082381      -1.39476791
Zn       4.70901000       0.37493000      -5.24077000       0.00159343       0.98980944      -1.39416805
Zn       3.13933000       1.37281000      -2.62340000      -0.00137823      -0.17722232       0.69301474
Zn       6.27867000       1.37281000      -2.62359000      -0.00104123      -0.15938756       0.69793445
Zn       3.13933000       1.37281000      -7.85796000      -0.00269643      -0.20616869       0.68619920
Zn       6.27867000       1.37281000      -7.85814000       0.00075091      -0.23459641       0.67488476
Zn       0.00000000       3.36856000      -0.00594000       0.03522783      -0.45399224      -0.35057446
Zn       3.13934000       3.36856000      -0.00613000      -0.05035796      -0.41834402      -0.33325832
Zn       0.00000000       3.36856000      -5.24050000       0.00459319      -0.52141358      -0.17627503
Zn       3.13934000       3.36856000      -5.24068000      -0.04033446      -0.44114481      -0.22204666
Zn       1.56967000       4.36645000      -2.62331000      -0.00400434      -0.06984179       0.06604565
Zn       4.70900000       4.36645000      -2.62350000       0.00523537       0.30203296       0.18620467
Zn       1.56967000       4.36645000      -7.85787000       0.06402319      -0.63784976      -0.12711819
Zn       4.70900000       4.36645000      -7.85805000      -0.00753317      -0.53215264      -0.03263281
Zn       1.39279000       6.36766000     -10.37441000       0.95909548      -0.27590223      -0.21454340
Zn       4.60649000       6.32929000     -10.33729000      -0.33855706       0.19203139      -0.78674270
Zn       1.29958000       6.31891000      -5.31720000       1.50378308      -0.67639426       0.59090275
Zn       4.57864000       6.28552000      -5.31213000      -0.15166396      -0.01110942       0.88727927
Zn       2.96731000       7.26276000      -2.62149000       0.65227011      -1.30490200       0.09820721
Zn       6.26999000       7.27023000      -2.51908000      -1.13798232      -0.41870659      -0.45542483
Zn       3.02026000       7.22754000      -7.76516000       0.49279313       0.26759120      -1.26182845
Zn       6.23927000       7.24533000      -7.92005000      -0.33627367      -0.92223432       0.07089849
Zn       0.06999000       9.58267000      -0.08600000      -0.07040921       0.13492137       1.18582607
Zn       2.94297000       9.51943000      -0.14737000       0.51957425      -0.30235918       0.49579481
Zn       0.08948000       9.24889000      -5.33638000      -0.04866174       0.56568650       0.55126063
Zn       3.42854000       9.35694000      -5.34674000      -1.08012158       0.13077980       0.87340672
Zn       1.50729000       9.66400000      -3.07354000       0.54234660       1.20399605      -1.27540276
Zn       4.65552000       9.61885000      -2.88144000       1.15627994       0.73648830       0.01071780
Zn       1.78502000       9.74853000      -8.02527000      -1.45226409       0.94444071      -0.67162511
Zn       4.83330000       9.56851000      -8.32271000      -0.17840273       0.95689430      -0.86282271
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.11221491 magmom=-0.0001243 free_energy=-279.11228982 stress="-0.020860405429778198 0.00030889284213427465 -0.002048216686847813 0.00030889284213427465 0.012530425060113324 -0.0006867973578659275 -0.002048216686847813 -0.0006867973578659275 -0.0026019431165575525" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00231902       0.01511180       0.74295015
O        4.70901000       0.37493000      -1.99708000       0.00141447       0.00915078       0.74300852
O        1.56967000       0.37493000      -7.23145000       0.00132522       0.04856542       0.70068842
O        4.70901000       0.37493000      -7.23163000      -0.00131718       0.03417441       0.70242371
O        3.13933000       1.37281000      -4.61426000      -0.00439229      -0.18442673       0.09173513
O        6.27867000       1.37281000      -4.61445000       0.00040857      -0.18179663       0.09419347
O        3.13933000       1.37281000      -9.84882000       0.01250178      -0.09732334       0.11653793
O        6.27867000       1.37281000      -9.84900000      -0.01727791      -0.08466863       0.11456290
O        0.00000000       3.36856000      -1.99680000      -0.11310289      -0.41939348       0.09486111
O        3.13934000       3.36856000      -1.99698000      -0.02845141      -0.46382739       0.10178409
O        0.00000000       3.36856000      -7.23136000      -0.11048591      -0.36004462      -0.04588142
O        3.13934000       3.36856000      -7.23154000       0.04807289      -0.28847971      -0.05793823
O        1.56967000       4.36645000      -4.61417000      -0.11844373       0.45647518      -0.03672628
O        4.70900000       4.36645000      -4.61435000      -0.08267379       0.26638485      -0.06472427
O        1.56967000       4.36645000      -9.84873000      -0.11759379       0.45439374       0.14881522
O        4.70900000       4.36645000      -9.84891000       0.04394441       0.17512298       0.30519799
O        1.45588000       6.23495000      -1.83895000       0.07354798      -0.48867566      -0.56879716
O        4.53111000       6.32306000      -1.94836000       1.07954685      -0.87155192       0.39018305
O        1.47021000       6.21713000      -7.26393000       0.56510303      -0.40597617       0.70681795
O        4.68336000       6.34306000      -7.17709000      -0.83776965      -1.15831460      -1.24089684
O        2.98783000       7.32503000      -4.58599000       0.23980732      -0.07879061      -0.36647892
O        6.09368000       7.27424000      -4.55503000       0.61279365       0.47432623       0.18476433
O        3.08098000       7.34808000      -9.82644000      -0.71377977       0.37114406       0.37022729
O        6.16516000       7.50424000      -9.83870000      -0.10314491      -0.55688322      -0.40624872
O        6.27765000       9.10381000      -2.04576000       1.06778591       0.32995517       1.51028848
O        3.07003000       9.09551000      -2.00372000      -0.27413432       0.28715568      -0.04962551
O        0.06822000       8.95314000      -7.35228000       0.31791560       0.75536890       0.34038208
O        3.30044000       9.10989000      -7.36550000       0.22071172      -0.28000418       0.70830034
O        1.61590000      10.08101000      -4.77919000       1.18064618       0.18815495      -0.89666691
O        4.85266000      10.14278000      -4.57661000       0.27885304       0.77614251      -0.21112464
O        1.53786000      10.41990000      -9.79238000       0.69769108       0.89929890       0.38767226
O        4.64099000      10.13937000     -10.06050000      -0.21072914       0.85884973      -0.56835256
Zn       1.56967000       0.37493000      -0.00603000      -0.00132619       0.98791937      -1.42207407
Zn       4.70901000       0.37493000      -0.00622000       0.00218622       0.97811324      -1.42129186
Zn       1.56967000       0.37493000      -5.24059000       0.00007973       1.00543253      -1.37283190
Zn       4.70901000       0.37493000      -5.24077000       0.00125518       1.00556306      -1.37535858
Zn       3.13933000       1.37281000      -2.62340000       0.00099570      -0.16812024       0.66775981
Zn       6.27867000       1.37281000      -2.62359000      -0.00425095      -0.17790902       0.66345691
Zn       3.13933000       1.37281000      -7.85796000       0.00038208      -0.24325503       0.67952535
Zn       6.27867000       1.37281000      -7.85814000      -0.00102105      -0.23368294       0.68084008
Zn       0.00000000       3.36856000      -0.00594000       0.16815173      -0.47743068      -0.33545799
Zn       3.13934000       3.36856000      -0.00613000      -0.18724344      -0.47405143      -0.35640417
Zn       0.00000000       3.36856000      -5.24050000      -0.01398598      -0.36389355      -0.09616446
Zn       3.13934000       3.36856000      -5.24068000      -0.00494909      -0.32227020      -0.09020931
Zn       1.56967000       4.36645000      -2.62331000       0.00239867       0.10596425       0.03247213
Zn       4.70900000       4.36645000      -2.62350000      -0.06950239       0.47541520       0.03904559
Zn       1.56967000       4.36645000      -7.85787000       0.05758456      -0.73720307      -0.14077928
Zn       4.70900000       4.36645000      -7.85805000      -0.02663507      -0.06155010       0.26694240
Zn       1.42067000       6.39281000     -10.37535000       0.31433420      -0.35176822       0.17806193
Zn       4.56632000       6.26006000     -10.36060000       0.53561875       0.51590196      -0.84615988
Zn       1.36626000       6.36856000      -5.29099000       0.61362181      -0.31841913       0.81350672
Zn       4.60635000       6.32408000      -5.32342000      -0.68932935      -0.35110111       1.94896315
Zn       2.97440000       7.21353000      -2.56553000      -0.02087113      -0.54547987      -0.80089685
Zn       6.23258000       7.21530000      -2.51784000      -0.80168875      -0.83501860      -0.55340492
Zn       3.01583000       7.15917000      -7.83559000       0.69893135       0.23183535      -0.54156655
Zn       6.23454000       7.08324000      -7.94150000      -0.24824669       0.35154014      -0.66883905
Zn       0.10884000       9.58718000      -0.05294000      -1.30210771      -1.15951053      -1.46276567
Zn       2.94049000       9.49720000      -0.15983000       0.85518373      -0.57300843       0.35213552
Zn       0.03843000       9.30054000      -5.46551000       0.13951990      -0.35715427       0.65078808
Zn       3.45931000       9.33395000      -5.44018000      -2.20605323      -0.36524156       0.36542842
Zn       1.54202000       9.59802000      -3.03534000      -0.03800482       0.51144324      -0.28390545
Zn       4.69020000       9.52907000      -2.85298000      -0.64867515       0.77493001      -0.26260650
Zn       1.70093000       9.67777000      -8.09577000      -0.52582218       0.51018014       0.11851948
Zn       4.87979000       9.53443000      -8.38294000      -0.30698445       0.18221111       0.53133796
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.11695586 magmom=0.0003188 free_energy=-279.1172088 stress="-0.018932687811193907 -0.00041516136945492997 0.0005565484344383713 -0.00041516136945492997 0.012064028303164715 -0.0015696051841926867 0.0005565484344383713 -0.0015696051841926867 -0.004712976747987759" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00232801       0.02609873       0.74163252
O        4.70901000       0.37493000      -1.99708000       0.00003250       0.01620239       0.74210698
O        1.56967000       0.37493000      -7.23145000      -0.00186304       0.02993294       0.71090610
O        4.70901000       0.37493000      -7.23163000      -0.00063870       0.02052297       0.71193829
O        3.13933000       1.37281000      -4.61426000       0.00257884      -0.17058555       0.10835743
O        6.27867000       1.37281000      -4.61445000      -0.00554690      -0.16627288       0.10787279
O        3.13933000       1.37281000      -9.84882000       0.00804501      -0.09006481       0.09848479
O        6.27867000       1.37281000      -9.84900000      -0.01399600      -0.08698258       0.09925832
O        0.00000000       3.36856000      -1.99680000      -0.12189978      -0.45618588       0.08841030
O        3.13934000       3.36856000      -1.99698000       0.03264086      -0.49447420       0.09887015
O        0.00000000       3.36856000      -7.23136000      -0.11785477      -0.52248145      -0.04320383
O        3.13934000       3.36856000      -7.23154000       0.02580223      -0.49066578      -0.04510793
O        1.56967000       4.36645000      -4.61417000      -0.07267844       0.38844898       0.12416570
O        4.70900000       4.36645000      -4.61435000      -0.06703787       0.40476194       0.04465039
O        1.56967000       4.36645000      -9.84873000      -0.12055316       0.46738422       0.17807776
O        4.70900000       4.36645000      -9.84891000      -0.00100640      -0.07860663       0.23926720
O        1.50984000       6.15775000      -1.86881000      -0.72196717       0.47726807      -0.11866535
O        4.60002000       6.22368000      -1.86870000      -0.29598541      -0.14942017      -0.71096032
O        1.47774000       6.14224000      -7.12423000       0.35681266       0.81126827      -0.63923840
O        4.63898000       6.22155000      -7.27138000      -0.32138046      -0.13526318       0.84024464
O        3.03066000       7.31545000      -4.63530000       0.56857213       0.12994159       0.85093934
O        6.10927000       7.31453000      -4.47945000       0.66513900      -0.05301719      -0.63524537
O        2.99980000       7.28251000      -9.77441000       0.70456986       0.86808991      -1.18485961
O        6.13123000       7.41468000      -9.89607000      -0.04102462      -0.16308635       0.14949631
O        0.02067000       9.10016000      -1.93706000       0.69217943      -0.30162764      -0.57465025
O        3.02929000       9.09666000      -1.98949000       0.77112725      -0.68135364      -0.19536160
O        0.11985000       8.97702000      -7.38894000      -1.20517478      -0.96064899       0.49854357
O        3.35572000       9.05693000      -7.37639000      -0.74576328      -0.13967607      -0.69780204
O        1.75691000       9.91088000      -4.84218000      -1.49382857       0.60178553       0.23519849
O        4.86840000      10.08415000      -4.58630000      -0.44964185       0.42939502      -0.16446900
O        1.62807000      10.49101000      -9.78547000      -0.69306045      -0.10192169      -0.75168624
O        4.61526000      10.18870000     -10.10475000       0.79222352       0.50642573       0.13170910
Zn       1.56967000       0.37493000      -0.00603000      -0.00078213       0.98711128      -1.41267981
Zn       4.70901000       0.37493000      -0.00622000       0.00089119       0.98017084      -1.41376545
Zn       1.56967000       0.37493000      -5.24059000       0.00037358       1.00285434      -1.39248254
Zn       4.70901000       0.37493000      -5.24077000      -0.00015579       0.99820966      -1.39333531
Zn       3.13933000       1.37281000      -2.62340000       0.00129901      -0.18302646       0.66431430
Zn       6.27867000       1.37281000      -2.62359000      -0.00377234      -0.18914971       0.66207500
Zn       3.13933000       1.37281000      -7.85796000      -0.00026829      -0.19086452       0.70834440
Zn       6.27867000       1.37281000      -7.85814000      -0.00198650      -0.19377359       0.70634329
Zn       0.00000000       3.36856000      -0.00594000       0.14038692      -0.51559291      -0.32172798
Zn       3.13934000       3.36856000      -0.00613000      -0.15965205      -0.55885772      -0.32599560
Zn       0.00000000       3.36856000      -5.24050000       0.06525118      -0.35009861      -0.18774203
Zn       3.13934000       3.36856000      -5.24068000      -0.07500964      -0.36107649      -0.19177429
Zn       1.56967000       4.36645000      -2.62331000      -0.00132284      -0.55042010      -0.20241441
Zn       4.70900000       4.36645000      -2.62350000      -0.02262706      -0.27679900      -0.09421604
Zn       1.56967000       4.36645000      -7.85787000       0.10322143      -0.96615262      -0.08758954
Zn       4.70900000       4.36645000      -7.85805000      -0.05265511      -0.80889762       0.16172798
Zn       1.46551000       6.39270000     -10.37303000      -0.74045580      -1.05955807      -0.53048754
Zn       4.54954000       6.21859000     -10.42813000       0.27239061       0.57920369       0.43376963
Zn       1.47167000       6.39409000      -5.21904000      -0.66006190      -0.52986590       0.75786328
Zn       4.60139000       6.34296000      -5.23885000       0.10186687      -0.63016851       0.02534655
Zn       2.99012000       7.12758000      -2.55026000       0.49363445       0.14229102      -0.91623855
Zn       6.14961000       7.11873000      -2.54606000       0.70528372       0.10592552       0.04944337
Zn       3.04937000       7.10532000      -7.93350000      -0.16144634       0.15746979       1.43678945
Zn       6.22410000       6.93149000      -7.99824000       0.42701584       0.78029730      -0.10614845
Zn       0.09076000       9.53720000      -0.08337000       0.05627224       0.10307972      -0.03916837
Zn       2.98081000       9.44207000      -0.14917000       0.04251643      -0.23743901       0.61229449
Zn       6.27744000       9.33782000      -5.55452000       0.87688384      -0.12502781       1.45006604
Zn       3.37714000       9.29244000      -5.50702000       0.19100711      -0.22718931       0.72357226
Zn       1.57367000       9.56739000      -3.02964000      -1.14941042       0.56956731      -1.05608906
Zn       4.68944000       9.48396000      -2.84532000      -0.07975518       0.63799684      -0.28661546
Zn       1.59128000       9.64118000      -8.16778000       2.24397832       0.65204900       0.23010626
Zn       4.90760000       9.51473000      -8.42436000      -0.73940496       0.32254002       0.29753388
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-278.95763189 magmom=-0.0002228 free_energy=-278.95792947 stress="-0.016110891892250487 0.0008745179912189616 0.0018774249299044572 0.0008745179912189616 0.009975291139886792 -0.0035303366224228956 0.0018774249299044572 -0.0035303366224228956 0.0011995156370715157" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00035570       0.02345562       0.74361941
O        4.70901000       0.37493000      -1.99708000      -0.00340153       0.02674613       0.74364281
O        1.56967000       0.37493000      -7.23145000      -0.01252191       0.01739627       0.71623650
O        4.70901000       0.37493000      -7.23163000       0.00862878       0.03088604       0.71399842
O        3.13933000       1.37281000      -4.61426000       0.00530510      -0.14581295       0.11456027
O        6.27867000       1.37281000      -4.61445000      -0.00453876      -0.12755702       0.10110964
O        3.13933000       1.37281000      -9.84882000      -0.00092074      -0.06814754       0.08982824
O        6.27867000       1.37281000      -9.84900000      -0.00392150      -0.05603085       0.10419975
O        0.00000000       3.36856000      -1.99680000      -0.06027010      -0.62238727       0.10446336
O        3.13934000       3.36856000      -1.99698000      -0.06567775      -0.57097496       0.11158117
O        0.00000000       3.36856000      -7.23136000      -0.00645894      -0.48936686      -0.06220478
O        3.13934000       3.36856000      -7.23154000      -0.12128866      -0.72026213      -0.04396542
O        1.56967000       4.36645000      -4.61417000       0.03746510       0.39962438       0.12315764
O        4.70900000       4.36645000      -4.61435000       0.00314086       0.26902964       0.12161539
O        1.56967000       4.36645000      -9.84873000      -0.03147203       0.51416131       0.18418989
O        4.70900000       4.36645000      -9.84891000      -0.08228926      -0.14497290       0.17508266
O        1.43157000       6.17079000      -1.93437000       0.43275145       0.07298517       0.32455983
O        4.62627000       6.09155000      -1.91289000      -0.85491140       0.96451329      -0.11233372
O        1.56917000       6.21173000      -7.09823000      -0.67041411      -0.06892599      -0.49678466
O        4.52109000       6.09226000      -7.20344000       1.23994724       1.41877479       0.65257655
O        3.16493000       7.34001000      -4.52437000      -0.54972589       0.28642988      -0.04978190
O        6.26302000       7.35220000      -4.52023000      -0.70447665      -0.32509129      -0.18446589
O        3.03499000       7.39564000      -9.92418000       0.10830431      -0.20211463       0.10768958
O        6.09701000       7.28537000      -9.93083000       0.33564338       0.28176375       0.24505537
O        0.25851000       9.00458000      -1.91778000      -2.07405580      -0.56446468      -0.79898317
O        3.11255000       8.97315000      -2.01528000      -0.24521780      -0.04023706       0.13771757
O        6.27212000       8.83900000      -7.36950000       0.60899650      -0.07609647      -0.70423020
O        3.25164000       8.98412000      -7.49197000      -0.01507530       0.38176901       0.43987646
O        1.63806000       9.88674000      -4.88919000       0.62762301       0.86388816       0.37011152
O        4.79207000      10.12881000      -4.63600000      -0.31232985      -0.18201495       0.04566294
O        1.59503000      10.54313000      -9.90847000      -0.12642959      -1.12248738       0.48278088
O        4.71408000      10.34938000     -10.14316000      -0.55000200      -0.53038929       0.66882175
Zn       1.56967000       0.37493000      -0.00603000       0.00437689       0.97358586      -1.42334339
Zn       4.70901000       0.37493000      -0.00622000      -0.00361314       0.97459539      -1.42355399
Zn       1.56967000       0.37493000      -5.24059000       0.00469450       0.99244585      -1.40703404
Zn       4.70901000       0.37493000      -5.24077000      -0.00458109       0.98972551      -1.40389026
Zn       3.13933000       1.37281000      -2.62340000      -0.00390979      -0.18999905       0.67461292
Zn       6.27867000       1.37281000      -2.62359000       0.00045586      -0.17102601       0.68442029
Zn       3.13933000       1.37281000      -7.85796000      -0.00712522      -0.14501732       0.73477992
Zn       6.27867000       1.37281000      -7.85814000       0.00424949      -0.21468698       0.71303407
Zn       0.00000000       3.36856000      -0.00594000       0.03151917      -0.58204510      -0.38924664
Zn       3.13934000       3.36856000      -0.00613000      -0.05228534      -0.65474876      -0.34411152
Zn       0.00000000       3.36856000      -5.24050000       0.04720111      -0.36667761      -0.22774595
Zn       3.13934000       3.36856000      -5.24068000      -0.06099638      -0.40634892      -0.30034893
Zn       1.56967000       4.36645000      -2.62331000      -0.00820577      -0.69173792      -0.12049249
Zn       4.70900000       4.36645000      -2.62350000       0.06865992      -1.59423320      -0.49428918
Zn       1.56967000       4.36645000      -7.85787000       0.15170198      -0.47246859       0.32467476
Zn       4.70900000       4.36645000      -7.85805000       0.02051979      -1.61067774      -0.10349472
Zn       1.47663000       6.33661000     -10.39732000      -0.18394309      -0.50611031      -0.65949899
Zn       4.54887000       6.20805000      -0.00974000      -0.06688652       0.33055306       0.51857112
Zn       1.54947000       6.39032000      -5.10710000      -0.19460028      -0.55523464      -0.29291739
Zn       4.60562000       6.32356000      -5.14613000       1.30817635      -0.66279162      -0.69408998
Zn       3.02722000       7.04619000      -2.58428000      -0.06215116       0.23866532       0.10611332
Zn       6.10143000       7.02655000      -2.57873000       0.96614025       1.20727110      -0.44524333
Zn       3.07751000       7.06071000      -7.97198000      -0.15354753       0.35949745      -0.03351422
Zn       6.23224000       6.82290000      -8.06106000      -0.22016399       0.51128971       1.13358074
Zn       0.06738000       9.48806000      -0.11566000       0.37979145       0.32089333       0.03435567
Zn       3.03250000       9.37390000      -0.10639000       0.28784644       0.54478008       0.01471469
Zn       6.27740000       9.36565000      -5.56206000      -0.67647734      -0.40364162       0.94734503
Zn       3.29432000       9.23620000      -5.53854000       0.32299964       0.13978309       0.35770996
Zn       1.55390000       9.56545000      -3.07375000       0.57094745       0.39676471      -0.76342455
Zn       4.66967000       9.48102000      -2.86541000       1.44349583       0.57530931      -0.49451569
Zn       1.58126000       9.63600000      -8.22265000       0.06316251       0.48335790      -0.10899784
Zn       4.89461000       9.51386000      -8.44826000      -0.88950246       0.69483848      -0.28354725
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-278.50888117 magmom=-1.13e-05 free_energy=-278.50894085 stress="-0.01529019040220912 0.0010254510449538574 -0.0012059141451179515 0.0010254510449538574 0.008847260224607566 -0.0004773763267236411 -0.0012059141451179515 -0.0004773763267236411 0.0013912640286106465" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00579514       0.02948094       0.73774842
O        4.70901000       0.37493000      -1.99708000      -0.00120613       0.03437764       0.73727467
O        1.56967000       0.37493000      -7.23145000      -0.00664331       0.02978546       0.71770301
O        4.70901000       0.37493000      -7.23163000       0.00565664       0.03591598       0.71776618
O        3.13933000       1.37281000      -4.61426000       0.00134652      -0.10852478       0.10291944
O        6.27867000       1.37281000      -4.61445000       0.00160574      -0.09967646       0.09894226
O        3.13933000       1.37281000      -9.84882000      -0.00194974      -0.06683228       0.10053810
O        6.27867000       1.37281000      -9.84900000      -0.00379132      -0.04072894       0.10496064
O        0.00000000       3.36856000      -1.99680000      -0.09103549      -0.55559814       0.09288521
O        3.13934000       3.36856000      -1.99698000      -0.10799305      -0.60304166       0.10774487
O        0.00000000       3.36856000      -7.23136000      -0.01285085      -0.47896949      -0.03161292
O        3.13934000       3.36856000      -7.23154000      -0.02753117      -0.56864213      -0.03897716
O        1.56967000       4.36645000      -4.61417000       0.10976626       0.28267319       0.12519127
O        4.70900000       4.36645000      -4.61435000      -0.01268334      -0.25378912       0.26909013
O        1.56967000       4.36645000      -9.84873000       0.06782172       0.04195243       0.17615697
O        4.70900000       4.36645000      -9.84891000      -0.12164281      -0.06465031       0.24892230
O        1.42625000       6.19479000      -1.93856000       0.20571293      -0.62955746      -0.16753198
O        4.51990000       6.12841000      -1.98581000       1.52491459      -0.49541015       0.75855503
O        1.54795000       6.26597000      -7.17672000       0.53364785      -0.99101910       0.52697938
O        4.64265000       6.22072000      -7.03053000      -0.32666976      -0.55175078      -1.34506326
O        3.20867000       7.41390000      -4.45641000      -0.41885622      -0.50673530      -1.45023588
O        0.00540000       7.32422000      -4.61130000      -0.27133479      -0.12189141       0.29672763
O        3.10270000       7.44356000     -10.05673000      -0.64128708      -1.42548118       1.31964803
O        6.13345000       7.21175000      -9.92279000       0.24265940       0.29872544      -0.32886962
O        0.08616000       8.83025000      -2.10575000      -0.03465537       1.51434424       0.89031238
O        3.16262000       8.86466000      -2.01834000      -0.82437354       1.29521941      -0.10841050
O        6.24116000       8.70624000      -7.46640000       0.36933930       1.55374522       0.43780649
O        3.15355000       8.98391000      -7.52227000       0.77267392       0.11649038       0.75203778
O        1.58816000      10.08126000      -4.87615000       0.54448178       0.34888949      -0.85880008
O        4.65688000      10.14869000      -4.68410000       0.51702001      -0.17306384      -0.17299905
O        1.53517000      10.38077000      -9.96093000       0.62921690       0.20027667      -0.35799947
O        4.72244000      10.41342000     -10.06495000      -0.31426994      -0.31522139      -0.78008606
Zn       1.56967000       0.37493000      -0.00603000       0.00580639       0.96567230      -1.42435206
Zn       4.70901000       0.37493000      -0.00622000      -0.00642285       0.96577969      -1.42385574
Zn       1.56967000       0.37493000      -5.24059000       0.00445215       0.97578793      -1.40609771
Zn       4.70901000       0.37493000      -5.24077000      -0.00594066       0.97634918      -1.40590729
Zn       3.13933000       1.37281000      -2.62340000      -0.00424172      -0.18861334       0.69197201
Zn       6.27867000       1.37281000      -2.62359000      -0.00253289      -0.19763259       0.69266520
Zn       3.13933000       1.37281000      -7.85796000      -0.00270712      -0.19025720       0.71205810
Zn       6.27867000       1.37281000      -7.85814000       0.00094211      -0.22524138       0.70536053
Zn       0.00000000       3.36856000      -0.00594000       0.01456508      -0.60517843      -0.36615591
Zn       3.13934000       3.36856000      -0.00613000      -0.04186485      -0.67215142      -0.34988665
Zn       0.00000000       3.36856000      -5.24050000       0.00542924      -0.40342681      -0.27600810
Zn       3.13934000       3.36856000      -5.24068000      -0.01306397      -0.45392818      -0.30254074
Zn       1.56967000       4.36645000      -2.62331000      -0.00592535      -0.53282029       0.05431533
Zn       4.70900000       4.36645000      -2.62350000       0.12690774      -1.37702063      -0.25177037
Zn       1.56967000       4.36645000      -7.85787000       0.14230375      -0.10153433       0.43613972
Zn       4.70900000       4.36645000      -7.85805000      -0.15457381      -0.10418549       0.44923139
Zn       1.47425000       6.25135000     -10.45871000       0.24217595       0.50152930      -0.04492357
Zn       4.54739000       6.21796000      -0.03204000       0.26751719       0.25713615       0.06872386
Zn       1.61411000       6.35499000      -5.01014000      -0.06962776      -0.15035451      -1.16055992
Zn       4.67536000       6.27155000      -5.08679000       0.39961742       0.34651115      -0.37361260
Zn       3.05406000       6.98328000      -2.61433000      -1.55519694       1.35821474       0.23204453
Zn       6.10421000       6.99420000      -2.63454000       0.32669673       0.31845048      -0.53937271
Zn       3.10081000       7.03548000      -8.00121000       0.37283365       0.39422115      -0.07581583
Zn       6.22771000       6.74675000      -8.06512000      -0.43526246       1.11711935       0.71903383
Zn       0.05862000       9.45230000      -0.14668000      -0.69200234      -0.55001371      -1.25887420
Zn       3.10006000       9.33647000      -0.06491000       0.24010744       0.81669217      -1.04981878
Zn       6.24377000       9.36658000      -5.51851000      -0.60675645      -0.58468319      -0.31952354
Zn       3.23369000       9.18295000      -5.55046000      -0.30902273       0.41724309       0.18979763
Zn       1.55468000       9.58026000      -3.14846000       0.59965651      -0.63243214       1.38417873
Zn       4.72173000       9.50795000      -2.90926000      -0.10219406       0.31413807      -0.41970826
Zn       1.58093000       9.65687000      -8.27953000      -0.96481944      -0.24091223       0.93999690
Zn       4.83399000       9.54566000      -8.47572000      -0.07815048      -0.24575145       1.49394202
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-278.51675692 magmom=-7.6e-05 free_energy=-278.51699124 stress="-0.016946267725741117 -0.0009621024735901576 -0.00030052672954344986 -0.0009621024735901576 0.009049006209290956 -0.003355230746854748 -0.00030052672954344986 -0.003355230746854748 0.0011892022360485066" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00054299       0.04949891       0.71702475
O        4.70901000       0.37493000      -1.99708000      -0.00235457       0.04761323       0.71788658
O        1.56967000       0.37493000      -7.23145000      -0.00414462       0.03745430       0.73767283
O        4.70901000       0.37493000      -7.23163000       0.00642138       0.01522082       0.73937612
O        3.13933000       1.37281000      -4.61426000       0.00585195      -0.05980253       0.11270079
O        6.27867000       1.37281000      -4.61445000      -0.00056447      -0.04635247       0.10527396
O        3.13933000       1.37281000      -9.84882000      -0.00272725      -0.09144602       0.09090117
O        6.27867000       1.37281000      -9.84900000      -0.00070340      -0.08116128       0.09836498
O        0.00000000       3.36856000      -1.99680000      -0.07823639      -0.58466496       0.00992291
O        3.13934000       3.36856000      -1.99698000      -0.02742014      -0.55043912       0.01542148
O        0.00000000       3.36856000      -7.23136000      -0.09803544      -0.59895396       0.06005513
O        3.13934000       3.36856000      -7.23154000       0.12609203      -0.65889738       0.04899321
O        1.56967000       4.36645000      -4.61417000       0.03573905      -0.03403259       0.23639630
O        4.70900000       4.36645000      -4.61435000      -0.06456788      -0.47110294       0.35852661
O        1.56967000       4.36645000      -9.84873000       0.01423997      -0.51575598       0.12082058
O        4.70900000       4.36645000      -9.84891000      -0.06015412      -0.09205155       0.21212329
O        1.46983000       6.11695000      -1.98165000      -0.34266446       0.81029450      -0.31310212
O        4.64214000       6.13853000      -1.94108000      -0.65821644       0.28361620      -0.66627178
O        1.60610000       6.13898000      -7.16140000      -0.01823937       0.70504895       0.31722000
O        4.70669000       6.26407000      -7.08185000      -1.18141083      -1.01096028       0.01675637
O        3.16377000       7.38024000      -4.65116000       0.65092548      -0.55254439       0.95557211
O        6.26229000       7.28364000      -4.64328000       1.00567338       0.59564335       0.21078163
O        3.03637000       7.22576000      -9.92498000       0.00054559       0.61070555      -0.35711117
O        6.22374000       7.20992000      -9.96443000      -0.45097562       0.18513551       0.36117986
O        6.16801000       8.89715000      -2.09007000       1.96397322      -0.17997193      -0.05871561
O        3.03476000       9.00199000      -2.05548000       0.44217719      -0.39674015      -0.41254789
O        0.01976000       8.88036000      -7.48163000      -0.45551931       0.12060316       0.74848551
O        3.19467000       9.02331000      -7.42596000      -0.26492082      -0.18576026      -1.10128092
O        1.66821000      10.35308000      -4.97929000      -1.22690506      -1.61021189       1.02101502
O        4.61809000      10.13223000      -4.76020000       0.29690409       0.04906285       0.20173897
O        1.58576000      10.21372000     -10.07289000      -0.34129884       0.26462808       0.34526602
O        4.67312000      10.39119000     -10.11361000       0.96867271      -0.38714868       0.14910231
Zn       1.56967000       0.37493000      -0.00603000       0.00233299       0.97306959      -1.40591126
Zn       4.70901000       0.37493000      -0.00622000      -0.00173124       0.97256520      -1.40532113
Zn       1.56967000       0.37493000      -5.24059000       0.00332667       0.96136359      -1.42918170
Zn       4.70901000       0.37493000      -5.24077000      -0.00353044       0.95768475      -1.43314430
Zn       3.13933000       1.37281000      -2.62340000      -0.00154734      -0.22825527       0.70467778
Zn       6.27867000       1.37281000      -2.62359000      -0.00089073      -0.21603771       0.71167548
Zn       3.13933000       1.37281000      -7.85796000       0.00860821      -0.16717774       0.70721016
Zn       6.27867000       1.37281000      -7.85814000      -0.00683730      -0.20177850       0.69713631
Zn       0.00000000       3.36856000      -0.00594000      -0.02180301      -0.58544689      -0.26886873
Zn       3.13934000       3.36856000      -0.00613000      -0.00558436      -0.62643838      -0.23963359
Zn       0.00000000       3.36856000      -5.24050000       0.08692544      -0.55896606      -0.39990156
Zn       3.13934000       3.36856000      -5.24068000      -0.06898596      -0.57203791      -0.43434365
Zn       1.56967000       4.36645000      -2.62331000       0.02708193      -1.68437666      -0.24326195
Zn       4.70900000       4.36645000      -2.62350000       0.02486741      -1.30907984      -0.03509947
Zn       1.56967000       4.36645000      -7.85787000       0.13903850      -0.66755696       0.12536252
Zn       4.70900000       4.36645000      -7.85805000      -0.18000836      -0.12994212       0.33465686
Zn       1.48340000       6.18187000      -0.06028000      -0.09725036       0.52919099       0.49068138
Zn       4.56499000       6.24197000      -0.04620000       0.78170425       0.09214959       0.70194102
Zn       1.67543000       6.30109000      -4.97665000      -1.02292578      -0.45113642      -1.86284819
Zn       4.77525000       6.22536000      -5.05595000      -0.89328124       0.29482515      -1.33243492
Zn       3.01566000       6.99025000      -2.63229000       0.64507648       1.60490546      -0.15136714
Zn       6.13593000       6.99043000      -2.72450000       0.68005120       0.86330710       0.30393037
Zn       3.14301000       7.03131000      -8.03374000      -0.24676481       0.30131854       1.21374207
Zn       6.21103000       6.73396000      -8.02810000       1.44002549       1.74960827      -0.28759031
Zn       0.01602000       9.38504000      -0.24694000      -0.31261601      -0.05086408       0.32905210
Zn       3.18627000       9.33376000      -0.07877000      -0.48152477      -0.53937874      -1.14161756
Zn       6.17225000       9.33399000      -5.48850000       1.19110348       0.27185564      -0.51177952
Zn       3.14928000       9.15184000      -5.54753000      -0.36760335       0.98300970       0.57591828
Zn       1.59550000       9.57491000      -3.17592000      -0.25250107       0.70108557      -0.54053342
Zn       4.76488000       9.56689000      -2.99341000      -1.96546321       0.78412928      -0.68555456
Zn       1.53329000       9.66912000      -8.29131000       0.37471518       0.02080188       0.40901982
Zn       4.75807000       9.57488000      -8.43005000       0.28837811       0.26107594       0.70383983
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.00333053 magmom=8.21e-05 free_energy=-279.00348505 stress="-0.01659516365725264 3.747502567477235e-05 0.0005609600953677829 3.747502567477235e-05 0.00844532622329974 -0.0032297754397490708 0.0005609600953677829 -0.0032297754397490708 -0.0016281415645033484" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00018120       0.05100201       0.71105107
O        4.70901000       0.37493000      -1.99708000      -0.00424126       0.05054388       0.71104070
O        1.56967000       0.37493000      -7.23145000      -0.01104585       0.01674155       0.74599481
O        4.70901000       0.37493000      -7.23163000       0.00879151       0.01695661       0.74545992
O        3.13933000       1.37281000      -4.61426000       0.00801212      -0.04359450       0.12751695
O        6.27867000       1.37281000      -4.61445000      -0.00172856      -0.05111290       0.11475861
O        3.13933000       1.37281000      -9.84882000      -0.01017086      -0.09434502       0.07674661
O        6.27867000       1.37281000      -9.84900000       0.00273629      -0.11008179       0.09188078
O        0.00000000       3.36856000      -1.99680000      -0.02210526      -0.51677073      -0.00123202
O        3.13934000       3.36856000      -1.99698000      -0.05930710      -0.42796987      -0.00642147
O        0.00000000       3.36856000      -7.23136000      -0.01567195      -0.58669234       0.06280208
O        3.13934000       3.36856000      -7.23154000      -0.00325047      -0.81920488       0.06514540
O        1.56967000       4.36645000      -4.61417000      -0.03909041      -0.72234491       0.39363606
O        4.70900000       4.36645000      -4.61435000       0.08820631      -0.61706782       0.35804529
O        1.56967000       4.36645000      -9.84873000      -0.11268820      -0.69356467       0.17570228
O        4.70900000       4.36645000      -9.84891000       0.01640260      -0.08948640      -0.01581165
O        1.45822000       6.17913000      -2.08088000       0.28772365      -0.01025331       0.61965088
O        4.68310000       6.19448000      -1.99599000      -0.80032881       0.32881130      -0.14934662
O        1.66304000       6.13259000      -7.07384000      -0.98573130       0.70021125      -0.62658836
O        4.59447000       6.11901000      -7.16924000       1.41215081       0.78232956       0.64313830
O        3.24597000       7.25041000      -4.69601000       0.16441450       0.59243633       0.76946036
O        0.13017000       7.34984000      -4.65822000      -0.43740518      -0.12305225      -0.78269577
O        2.96787000       7.09777000      -9.86233000       0.88189332       0.93646538      -1.03586574
O        6.23430000       7.24995000      -9.93776000      -0.14599424      -0.10987710       0.44960035
O        0.04186000       8.99424000      -2.17121000      -0.48256117      -0.09430999      -1.30860183
O        3.02953000       9.08949000      -2.14732000       1.49621038      -0.71594825       0.34090105
O        6.26166000       9.11984000      -7.34843000      -0.26203470      -0.86465048      -0.84573568
O        3.17409000       9.02582000      -7.48214000      -0.92641919      -0.30377393       0.54495746
O        1.51398000      10.31265000      -4.91358000       0.08618786      -0.73735849      -0.44487508
O        4.62381000      10.13681000      -4.83272000      -0.86942507       0.38242154      -0.60986752
O        1.59406000      10.09908000     -10.12370000      -0.10110938      -0.08127840       0.69732751
O        4.79024000      10.28969000     -10.14623000      -0.49880399      -0.03287642       1.01460247
Zn       1.56967000       0.37493000      -0.00603000      -0.00133438       0.97783671      -1.39192731
Zn       4.70901000       0.37493000      -0.00622000      -0.00082306       0.98220278      -1.39163565
Zn       1.56967000       0.37493000      -5.24059000      -0.00036604       0.96357117      -1.44076781
Zn       4.70901000       0.37493000      -5.24077000      -0.00348286       0.96080048      -1.44094199
Zn       3.13933000       1.37281000      -2.62340000      -0.00545641      -0.24984501       0.69484405
Zn       6.27867000       1.37281000      -2.62359000       0.00028009      -0.23044589       0.70226616
Zn       3.13933000       1.37281000      -7.85796000       0.00176507      -0.12101385       0.72326789
Zn       6.27867000       1.37281000      -7.85814000      -0.00467762      -0.19018812       0.69816522
Zn       0.00000000       3.36856000      -0.00594000      -0.12316207      -0.60300316      -0.21817339
Zn       3.13934000       3.36856000      -0.00613000       0.10200849      -0.58125543      -0.18903836
Zn       0.00000000       3.36856000      -5.24050000       0.07570986      -0.65004518      -0.40833146
Zn       3.13934000       3.36856000      -5.24068000      -0.05246655      -0.60282376      -0.49506461
Zn       1.56967000       4.36645000      -2.62331000       0.04531072      -1.35202753      -0.11959787
Zn       4.70900000       4.36645000      -2.62350000      -0.02721282      -0.76035112       0.14979654
Zn       1.56967000       4.36645000      -7.85787000       0.14796304      -0.47357980       0.15394128
Zn       4.70900000       4.36645000      -7.85805000      -0.10608341      -1.16067206      -0.18205846
Zn       1.48657000       6.13862000      -0.11333000      -0.54979712       0.70157022       0.09168031
Zn       4.62375000       6.27250000      -0.02814000       0.13440985      -0.02523755       0.06117410
Zn       1.68823000       6.21999000      -5.04622000      -0.34188633       0.27018016      -1.36940166
Zn       4.84413000       6.19836000      -5.09455000      -0.07092311       0.87616242      -1.16415618
Zn       2.99919000       7.09055000      -2.66123000       1.27128794       1.01483606      -0.26094792
Zn       6.20254000       7.03217000      -2.80450000      -0.42545931       1.18140615       0.71050104
Zn       3.17376000       7.04624000      -8.00216000      -0.83889686       0.43021525       0.87819378
Zn       6.25636000       6.81419000      -7.99308000       0.55640874       0.96321754       0.40661995
Zn       6.23378000       9.30656000      -0.33168000       1.15833839      -0.23485681       0.71654908
Zn       3.25178000       9.30899000      -0.15871000      -0.95827587      -0.13598581      -0.58584684
Zn       6.15881000       9.30766000      -5.48172000       0.99214393       0.09875816       0.35121296
Zn       3.03917000       9.16858000      -5.51799000       0.08257260       0.53140542       0.13275664
Zn       1.61797000       9.60317000      -3.22775000      -0.85291053       0.66729704       0.35164926
Zn       4.71926000       9.66327000      -3.10194000      -0.10331384      -0.31018473       1.43864199
Zn       1.49849000       9.68093000      -8.28164000       0.34788059       0.22729963      -0.64269088
Zn       4.69833000       9.61970000      -8.34029000       0.88701370       0.82245168      -0.59305704
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.15283184 magmom=0.0001195 free_energy=-279.15317377 stress="-0.017217289549654125 8.814384017754855e-06 -0.00012332579157305353 8.814384017754855e-06 0.00886090685364718 -0.0018217409192643238 -0.00012332579157305353 -0.0018217409192643238 -0.0025510770516418715" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00245417       0.03782816       0.71455771
O        4.70901000       0.37493000      -1.99708000       0.00241040       0.03498414       0.71443072
O        1.56967000       0.37493000      -7.23145000      -0.00034182       0.01570855       0.73608701
O        4.70901000       0.37493000      -7.23163000       0.00086763       0.03444315       0.73484344
O        3.13933000       1.37281000      -4.61426000      -0.00014075      -0.06265306       0.11030248
O        6.27867000       1.37281000      -4.61445000       0.01168703      -0.07870960       0.11330524
O        3.13933000       1.37281000      -9.84882000      -0.00973317      -0.10040958       0.09720204
O        6.27867000       1.37281000      -9.84900000       0.00759200      -0.12578504       0.09633169
O        0.00000000       3.36856000      -1.99680000       0.00062836      -0.40344676       0.01323635
O        3.13934000       3.36856000      -1.99698000      -0.09173508      -0.43986624       0.01015845
O        0.00000000       3.36856000      -7.23136000       0.10322607      -0.53732643       0.05261186
O        3.13934000       3.36856000      -7.23154000      -0.11298306      -0.56479379       0.04426533
O        1.56967000       4.36645000      -4.61417000      -0.00670212      -0.84831406       0.38513406
O        4.70900000       4.36645000      -4.61435000       0.16042837      -0.45581554       0.22097373
O        1.56967000       4.36645000      -9.84873000      -0.09411729      -0.44212619       0.23047393
O        4.70900000       4.36645000      -9.84891000       0.04465819      -0.03114304      -0.03189512
O        1.49037000       6.25138000      -2.07031000       0.03647223      -0.37595437      -0.15082466
O        4.59858000       6.29291000      -2.07513000       1.14992492      -0.66408659       0.47349916
O        1.55927000       6.25753000      -7.11621000       0.89936806      -0.94038221      -0.52921424
O        4.70495000       6.13475000      -7.14191000       0.04204662       0.75553495      -0.44778468
O        3.33994000       7.24304000      -4.60150000      -1.00601396       0.23633924      -0.89540269
O        0.19402000       7.38425000      -4.79061000      -0.56337693      -0.65626514       0.31242533
O        3.05514000       7.17389000      -9.98811000      -0.16578734       0.38244714       0.57529337
O        6.22011000       7.27414000      -9.84463000       0.48418704      -0.07916548      -0.65445017
O        0.07270000       9.05362000      -2.42784000      -1.07240931       0.19731955       1.93574264
O        3.25617000       9.05881000      -2.17212000      -1.46610257       0.83882131       0.09507178
O        6.18234000       9.16066000      -7.36462000       0.70687404      -0.90929698      -0.26024330
O        3.02587000       8.98219000      -7.46145000       0.75193655       0.21843652       0.43331546
O        1.40641000      10.16756000      -4.95265000       1.23992612       1.44909916      -0.26694034
O        4.50297000      10.20225000      -4.97016000       0.61710795      -0.07028761       0.59369282
O        1.57642000       9.99625000     -10.08066000       0.18743754       0.20747106      -1.12589889
O        4.81738000      10.19720000     -10.02080000      -0.61411952       0.17537244      -1.04461897
Zn       1.56967000       0.37493000      -0.00603000      -0.00167730       0.97995608      -1.39603843
Zn       4.70901000       0.37493000      -0.00622000       0.00182124       0.98631367      -1.39670676
Zn       1.56967000       0.37493000      -5.24059000      -0.00281604       0.96916037      -1.42445861
Zn       4.70901000       0.37493000      -5.24077000       0.00097059       0.97475753      -1.42202228
Zn       3.13933000       1.37281000      -2.62340000      -0.00215975      -0.22207668       0.69758206
Zn       6.27867000       1.37281000      -2.62359000      -0.00132294      -0.23787103       0.69022959
Zn       3.13933000       1.37281000      -7.85796000      -0.00365224      -0.18756082       0.69273316
Zn       6.27867000       1.37281000      -7.85814000       0.00300634      -0.19432747       0.68906621
Zn       0.00000000       3.36856000      -0.00594000      -0.15909670      -0.58837770      -0.20103476
Zn       3.13934000       3.36856000      -0.00613000       0.14333895      -0.50487781      -0.22854931
Zn       0.00000000       3.36856000      -5.24050000      -0.07443176      -0.64198655      -0.33995357
Zn       3.13934000       3.36856000      -5.24068000       0.10447769      -0.58144936      -0.35114830
Zn       1.56967000       4.36645000      -2.62331000       0.06829812      -0.44933322       0.03873565
Zn       4.70900000       4.36645000      -2.62350000      -0.08179153       0.14646963       0.20731576
Zn       1.56967000       4.36645000      -7.85787000       0.07826906      -0.05122679       0.18746147
Zn       4.70900000       4.36645000      -7.85805000      -0.06233163      -0.75807487      -0.19306388
Zn       1.46712000       6.13810000      -0.14942000       0.12004873       1.13592411       0.76345807
Zn       4.68416000       6.29560000      -0.00953000      -0.15455916      -0.32974056      -0.64436924
Zn       1.68138000       6.16348000      -5.17421000       0.62575323       1.31751310      -0.15398830
Zn       4.89633000       6.21506000      -5.18687000      -0.14447599       0.63909843      -0.14453110
Zn       3.04199000       7.22483000      -2.69866000       0.11997478      -0.52483469      -0.00370907
Zn       6.24210000       7.12256000      -2.84404000      -0.77207670       0.02297677       0.04251531
Zn       3.16477000       7.07641000      -7.93156000      -0.10309377       0.07528661      -0.55251505
Zn       0.04626000       6.94040000      -7.94560000      -0.85766753       1.37551133      -0.02472797
Zn       6.23437000       9.22849000      -0.37000000       0.80949780      -0.07477001       0.01889715
Zn       3.26201000       9.27619000      -0.25464000      -0.66907131      -0.02395456       0.77106574
Zn       6.18220000       9.28607000      -5.46617000      -1.78953577      -0.39087033      -0.30582023
Zn       2.94817000       9.20745000      -5.48659000       0.86582733      -0.52900416      -0.57804656
Zn       1.61378000       9.66053000      -3.24750000       1.24242443       0.29320857       1.45360177
Zn       4.67118000       9.74079000      -3.14865000       0.74584867       0.58433837      -0.98480206
Zn       1.48239000       9.70094000      -8.29513000      -0.46916766      -0.03995125       0.27926896
Zn       4.67659000       9.69320000      -8.27833000      -0.82139123       0.03179564       0.52787305
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-280.02882138 magmom=0.0001242 free_energy=-280.02912914 stress="-0.01490923687806193 -0.0009305791887385904 0.00033760743539617633 -0.0009305791887385904 0.011108739978438214 -0.004227185150547418 0.00033760743539617633 -0.004227185150547418 0.002514253090267038" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00057677       0.02820245       0.71515759
O        4.70901000       0.37493000      -1.99708000       0.00067411       0.02702056       0.71507524
O        1.56967000       0.37493000      -7.23145000       0.00290436       0.03493729       0.73312722
O        4.70901000       0.37493000      -7.23163000      -0.00053315       0.02073172       0.73391821
O        3.13933000       1.37281000      -4.61426000       0.00011556      -0.08974095       0.10086259
O        6.27867000       1.37281000      -4.61445000       0.00933891      -0.09610090       0.10329803
O        3.13933000       1.37281000      -9.84882000      -0.00223935      -0.13372016       0.11011944
O        6.27867000       1.37281000      -9.84900000       0.00204727      -0.13954522       0.10791238
O        0.00000000       3.36856000      -1.99680000       0.01708133      -0.44719524       0.00312327
O        3.13934000       3.36856000      -1.99698000      -0.03066754      -0.43453627      -0.00774483
O        0.00000000       3.36856000      -7.23136000       0.01588117      -0.48275356       0.05775778
O        3.13934000       3.36856000      -7.23154000       0.05844434      -0.46637525       0.05400203
O        1.56967000       4.36645000      -4.61417000       0.00045281      -0.30615660       0.10132637
O        4.70900000       4.36645000      -4.61435000       0.11104264       0.14531256      -0.03295157
O        1.56967000       4.36645000      -9.84873000      -0.03195277      -0.13517284      -0.02620066
O        4.70900000       4.36645000      -9.84891000       0.01543742       0.14832903       0.02694905
O        1.53118000       6.25075000      -2.08685000       0.03561675       0.35343916      -0.36525579
O        4.70615000       6.27271000      -2.06063000      -0.15332470       0.09276800      -0.03826264
O        1.62039000       6.19171000      -7.24844000      -0.07315935      -0.14024809       0.22807856
O        4.79665000       6.28013000      -7.19770000      -0.85416791      -0.85080831      -0.45694422
O        3.23150000       7.29213000      -4.68013000       0.05072767      -0.02379728      -0.33039727
O        0.14375000       7.31674000      -4.83843000       0.28247327       0.49310400       0.61877862
O        3.11329000       7.30288000      -9.98905000      -0.14496345      -0.60664481       0.37428663
O        0.01383000       7.27843000      -9.88708000      -0.09548428       0.01128603      -0.27723742
O        6.21683000       9.14027000      -2.31688000       0.58346033      -0.00124663      -0.46103951
O        3.18302000       9.18026000      -2.20011000      -0.37153261       0.18642777      -0.46573364
O        6.22505000       9.02235000      -7.43838000      -0.33893957       0.32119734       0.68051779
O        3.02997000       8.99948000      -7.38245000       0.25952075       0.50181353      -0.71376900
O        1.47719000      10.29918000      -5.02353000      -0.88511683      -0.09664110       1.24593777
O        4.51519000      10.24734000      -4.99172000       0.46595230      -0.09646479      -0.26409819
O        1.58414000       9.96554000     -10.18915000      -0.31264212       0.57291721       0.87540732
O        4.72895000      10.16189000     -10.06237000       0.70385005      -0.04049819       0.31618027
Zn       1.56967000       0.37493000      -0.00603000      -0.00131605       0.98759999      -1.40013718
Zn       4.70901000       0.37493000      -0.00622000       0.00152579       0.98820306      -1.39905266
Zn       1.56967000       0.37493000      -5.24059000      -0.00206048       0.97703234      -1.41070183
Zn       4.70901000       0.37493000      -5.24077000       0.00123631       0.97999428      -1.41278891
Zn       3.13933000       1.37281000      -2.62340000      -0.00030956      -0.20670159       0.70202357
Zn       6.27867000       1.37281000      -2.62359000      -0.00013639      -0.21030708       0.69938705
Zn       3.13933000       1.37281000      -7.85796000       0.00481199      -0.21090898       0.67293305
Zn       6.27867000       1.37281000      -7.85814000      -0.00219876      -0.20508911       0.67348612
Zn       0.00000000       3.36856000      -0.00594000      -0.06156892      -0.53486400      -0.21616649
Zn       3.13934000       3.36856000      -0.00613000       0.04773963      -0.44871722      -0.23155035
Zn       0.00000000       3.36856000      -5.24050000      -0.04638300      -0.61564396      -0.28762503
Zn       3.13934000       3.36856000      -5.24068000       0.08551210      -0.57074148      -0.28409650
Zn       1.56967000       4.36645000      -2.62331000       0.04715073      -0.31595255       0.01743771
Zn       4.70900000       4.36645000      -2.62350000      -0.05947100       0.03613129       0.12490945
Zn       1.56967000       4.36645000      -7.85787000      -0.01728443      -0.65732074      -0.20506353
Zn       4.70900000       4.36645000      -7.85805000       0.00015622       0.00926347       0.02558768
Zn       1.45837000       6.19211000      -0.14108000       0.83901128       0.63979348       0.55711914
Zn       4.72128000       6.29802000      -0.02417000      -0.40124467      -0.06366522      -0.23524968
Zn       1.70462000       6.18046000      -5.28358000       0.28454244       0.47865034       0.10016421
Zn       4.92166000       6.25499000      -5.26560000      -1.35818327      -0.33448079       0.22132400
Zn       3.09031000       7.30047000      -2.72582000       0.37205570      -1.13390952       0.22100481
Zn       6.23677000       7.19562000      -2.86738000       0.04775106      -0.14225844       0.31785788
Zn       3.15301000       7.10548000      -7.90530000       0.54437786       0.34278279      -1.12351873
Zn       0.06464000       7.10475000      -7.91241000       0.12459102       0.51395660      -0.66734837
Zn       6.27376000       9.16289000      -0.39338000      -0.39933447       0.33728104       1.13602553
Zn       3.23615000       9.24705000      -0.29106000      -0.22546180      -0.26156174       0.95070861
Zn       6.13557000       9.25791000      -5.46138000       0.17507863       0.40442638      -0.28790033
Zn       2.92513000       9.21044000      -5.48673000       0.89369167      -0.40485015       0.05799665
Zn       1.65314000       9.71790000      -3.19412000      -0.91368712       0.74037739      -0.25743605
Zn       4.66571000       9.82339000      -3.21797000       0.35700436       0.37442632       0.21123018
Zn       1.45666000       9.71573000      -8.30683000       0.57940056       0.16912482      -1.09321125
Zn       4.62933000       9.75410000      -8.21662000      -0.23787162      -0.01191145      -0.63953013
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.80982794 magmom=-0.0001299 free_energy=-279.80995409 stress="-0.012772782603569496 -0.0008225163211668804 4.531416765009882e-06 -0.0008225163211668804 0.0122811909963928 -0.0037682094605683567 4.531416765009882e-06 -0.0037682094605683567 0.001724505597029868" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00190040       0.03162464       0.71571739
O        4.70901000       0.37493000      -1.99708000      -0.00034462       0.03580781       0.71428019
O        1.56967000       0.37493000      -7.23145000      -0.00018968       0.03149953       0.73400943
O        4.70901000       0.37493000      -7.23163000       0.00396606       0.01516668       0.73678115
O        3.13933000       1.37281000      -4.61426000       0.00731841      -0.10110093       0.11513764
O        6.27867000       1.37281000      -4.61445000       0.00046589      -0.10007366       0.11219911
O        3.13933000       1.37281000      -9.84882000       0.00091807      -0.14193307       0.09829970
O        6.27867000       1.37281000      -9.84900000      -0.00032209      -0.14270708       0.10156791
O        0.00000000       3.36856000      -1.99680000       0.04302424      -0.39299699      -0.01717120
O        3.13934000       3.36856000      -1.99698000       0.00746532      -0.37436266      -0.02267583
O        0.00000000       3.36856000      -7.23136000      -0.01094902      -0.49021545       0.05626154
O        3.13934000       3.36856000      -7.23154000       0.10509864      -0.54613358       0.06759263
O        1.56967000       4.36645000      -4.61417000       0.04180240       0.17073772      -0.12095978
O        4.70900000       4.36645000      -4.61435000       0.06665414       0.52032308      -0.14513078
O        1.56967000       4.36645000      -9.84873000      -0.02727681       0.21796807      -0.30032364
O        4.70900000       4.36645000      -9.84891000       0.01639627       0.25374081      -0.13710494
O        1.57697000       6.31491000      -2.16504000       0.00959836      -0.03650506       0.51330745
O        4.78366000       6.26637000      -2.04714000      -0.83785734       0.30018394      -0.23553593
O        1.68071000       6.13323000      -7.31354000      -1.03266357       1.48894449       0.18614233
O        4.74462000       6.26202000      -7.33736000       0.67631319      -0.16897280       0.53806766
O        3.15673000       7.34396000      -4.81666000       1.10257180      -0.07388833       0.85048909
O        0.13062000       7.33208000      -4.77363000      -0.07469168      -0.03460035      -0.61461620
O        3.13091000       7.30890000      -9.91808000      -0.00364020      -0.37417444      -0.52062788
O        0.04751000       7.29694000      -9.97573000      -0.64895490       0.10810230       0.68126096
O        6.18513000       9.22279000      -2.28260000       0.25684313      -0.29297720      -0.49583367
O        3.09470000       9.30644000      -2.24792000       1.61103546      -0.98677904       0.64527867
O        6.22598000       9.01945000      -7.36997000      -0.01539354       1.58699616      -0.32513549
O        3.06807000       9.11226000      -7.42271000      -1.09007659      -0.35645673       0.28356256
O        1.41398000      10.40534000      -4.86559000       0.05298908      -0.94178893      -0.99175585
O        4.60206000      10.27995000      -5.05843000      -1.09370269       0.18837471      -0.14280311
O        1.54948000      10.05946000     -10.15154000       0.32082738       0.27901269      -0.28141543
O        4.76679000      10.12456000     -10.06416000      -0.02611509      -0.20384248       0.51651493
Zn       1.56967000       0.37493000      -0.00603000      -0.00056855       0.99372628      -1.39279055
Zn       4.70901000       0.37493000      -0.00622000       0.00029727       0.99249920      -1.39088495
Zn       1.56967000       0.37493000      -5.24059000       0.00029850       0.98452178      -1.41698628
Zn       4.70901000       0.37493000      -5.24077000      -0.00130163       0.98078953      -1.41905161
Zn       3.13933000       1.37281000      -2.62340000      -0.00184744      -0.22526927       0.68575243
Zn       6.27867000       1.37281000      -2.62359000       0.00300218      -0.21968799       0.68861336
Zn       3.13933000       1.37281000      -7.85796000       0.00610405      -0.17957865       0.68867750
Zn       6.27867000       1.37281000      -7.85814000      -0.00364550      -0.19340958       0.68180519
Zn       0.00000000       3.36856000      -0.00594000      -0.00552242      -0.48095261      -0.19201384
Zn       3.13934000       3.36856000      -0.00613000      -0.00063486      -0.42814285      -0.19056065
Zn       0.00000000       3.36856000      -5.24050000       0.03977064      -0.56434561      -0.28519008
Zn       3.13934000       3.36856000      -5.24068000      -0.00137685      -0.56860805      -0.30061536
Zn       1.56967000       4.36645000      -2.62331000       0.00721251       0.06059805       0.01914443
Zn       4.70900000       4.36645000      -2.62350000      -0.02528967      -0.08612448       0.05744887
Zn       1.56967000       4.36645000      -7.85787000      -0.11756471      -1.44293970      -0.48201553
Zn       4.70900000       4.36645000      -7.85805000       0.00089599      -0.30961690      -0.09500368
Zn       1.49989000       6.27146000      -0.10604000       1.20038984      -0.45882693      -0.35598782
Zn       4.73337000       6.29307000      -0.05138000      -0.36668401      -0.19191369       0.11653786
Zn       1.73598000       6.22075000      -5.37705000      -0.77985673      -0.40877097       0.54384494
Zn       4.87675000       6.27798000      -5.32728000      -0.75848670      -0.22097605      -0.07213426
Zn       3.15196000       7.30948000      -2.74091000       0.33309818      -0.33434167      -0.20156762
Zn       6.23274000       7.25426000      -2.86966000       0.42791474       0.09490310       0.69662765
Zn       3.16646000       7.15080000      -7.94168000       0.12445892       0.59872126      -0.68003734
Zn       0.07739000       7.26525000      -7.92214000       0.11365280      -1.84592895      -0.78253121
Zn       0.01308000       9.12136000      -0.35675000      -0.44986905       0.72513614       0.51957136
Zn       3.19783000       9.20976000      -0.27343000      -0.00987137       0.38042427       0.47256491
Zn       6.09925000       9.24828000      -5.47147000       1.49082842       0.29096200       0.44982773
Zn       2.94894000       9.19788000      -5.48618000      -0.20233352       1.17021775       0.30480359
Zn       1.63123000       9.81421000      -3.16144000      -1.72748836       0.72768446       0.01103315
Zn       4.68359000       9.91961000      -3.26937000       0.02179608       0.13700222       0.95490794
Zn       1.45679000       9.73568000      -8.36471000       0.07973359       0.12080405       0.33141523
Zn       4.57720000       9.81025000      -8.19492000       1.13987726       0.43246999      -1.28058596
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.85530234 magmom=-1.63e-05 free_energy=-279.85556365 stress="-0.012089447735374171 -0.0004885878871513739 -0.00022904968480738427 -0.0004885878871513739 0.017904744581578157 -0.003192098251593711 -0.00022904968480738427 -0.003192098251593711 0.002285943323883509" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00001746       0.03750530       0.71948465
O        4.70901000       0.37493000      -1.99708000       0.00156393       0.03344955       0.71975025
O        1.56967000       0.37493000      -7.23145000       0.00688902       0.02838568       0.72821265
O        4.70901000       0.37493000      -7.23163000      -0.00542911       0.04254085       0.72496429
O        3.13933000       1.37281000      -4.61426000       0.00270154      -0.12856864       0.10475258
O        6.27867000       1.37281000      -4.61445000       0.00413466      -0.12972188       0.11256164
O        3.13933000       1.37281000      -9.84882000       0.00251438      -0.13263336       0.11234213
O        6.27867000       1.37281000      -9.84900000      -0.00046474      -0.15235045       0.10470089
O        0.00000000       3.36856000      -1.99680000       0.03543069      -0.31287742      -0.00926017
O        3.13934000       3.36856000      -1.99698000      -0.00946403      -0.35039182       0.00118342
O        0.00000000       3.36856000      -7.23136000       0.09113662      -0.45717864       0.04707622
O        3.13934000       3.36856000      -7.23154000      -0.06555521      -0.31129248       0.03371423
O        1.56967000       4.36645000      -4.61417000       0.12807357       0.46383557      -0.27953688
O        4.70900000       4.36645000      -4.61435000       0.03748105       0.42999461      -0.19397263
O        1.56967000       4.36645000      -9.84873000      -0.01314628       0.46522360      -0.17657893
O        4.70900000       4.36645000      -9.84891000       0.00949427       0.14846531      -0.24958530
O        1.61729000       6.38324000      -2.14095000      -0.43618864      -0.46825269       0.41296622
O        4.70503000       6.31852000      -2.07903000       0.85219616      -0.61398301       0.23197333
O        1.53661000       6.35269000      -7.35472000       1.10435390      -1.02165949      -0.04825989
O        4.78759000       6.22016000      -7.38516000      -0.21047893       1.02598523       0.25145992
O        3.28663000       7.37186000      -4.79300000      -0.74150464      -0.29780610       0.16928730
O        0.11002000       7.35110000      -4.81120000      -0.14744226      -0.47701862      -0.13183231
O        3.15136000       7.23785000      -9.94820000       0.25566770       0.72234160      -0.23698432
O        6.24707000       7.32628000      -9.94201000       0.61797140      -0.47030614      -0.20591329
O        6.22087000       9.24821000      -2.34741000      -0.18761162      -0.07646526       1.02782551
O        3.28321000       9.25177000      -2.20321000      -1.13320730       0.15250200      -0.55907202
O        6.20781000       9.33439000      -7.37687000      -0.11411868      -0.92058748      -0.50324752
O        2.93575000       9.17483000      -7.43814000       1.07318586      -0.61026355       0.18987675
O        1.34920000      10.32079000      -4.89507000       0.99331094      -0.06522090      -0.26860333
O        4.50232000      10.34652000      -5.15454000       0.60354727      -0.09883485       1.10320054
O        1.56879000      10.23926000     -10.17645000       0.11658161      -0.54364016      -0.79336382
O        4.80957000      10.04976000      -9.98772000      -0.80485591       0.20860932      -1.51011423
Zn       1.56967000       0.37493000      -0.00603000      -0.00246880       0.99157830      -1.39348610
Zn       4.70901000       0.37493000      -0.00622000       0.00184715       0.99209670      -1.39384846
Zn       1.56967000       0.37493000      -5.24059000      -0.00098669       0.98719425      -1.40181071
Zn       4.70901000       0.37493000      -5.24077000      -0.00018599       0.98967761      -1.39819020
Zn       3.13933000       1.37281000      -2.62340000      -0.00062953      -0.21959848       0.67807127
Zn       6.27867000       1.37281000      -2.62359000       0.00085747      -0.22982441       0.67496433
Zn       3.13933000       1.37281000      -7.85796000      -0.00624481      -0.24003671       0.66391126
Zn       6.27867000       1.37281000      -7.85814000       0.00653738      -0.20083682       0.67628665
Zn       0.00000000       3.36856000      -0.00594000       0.01450629      -0.42327549      -0.17545009
Zn       3.13934000       3.36856000      -0.00613000      -0.00766654      -0.42781731      -0.19541936
Zn       0.00000000       3.36856000      -5.24050000      -0.02141212      -0.45906648      -0.23017697
Zn       3.13934000       3.36856000      -5.24068000       0.04311837      -0.52577581      -0.17515248
Zn       1.56967000       4.36645000      -2.62331000       0.01316179       0.51647954       0.06284849
Zn       4.70900000       4.36645000      -2.62350000      -0.00053090       0.18671252      -0.01816389
Zn       1.56967000       4.36645000      -7.85787000      -0.09660906       0.06813780      -0.14565668
Zn       4.70900000       4.36645000      -7.85805000       0.05356487      -0.55820631      -0.22323159
Zn       1.60832000       6.33635000      -0.08509000      -0.83734641      -0.80782035      -0.57854921
Zn       4.72575000       6.27320000      -0.07856000       0.15024479      -0.51331990      -0.14556901
Zn       1.73187000       6.24942000      -5.44410000      -0.41291055       0.21199727       1.20999600
Zn       4.77909000       6.28700000      -5.39800000       0.52773804      -0.23816284       0.22295869
Zn       3.23775000       7.29694000      -2.76965000      -0.71833194       0.53204678      -0.42872476
Zn       6.25341000       7.32101000      -2.83503000       0.37250616      -0.51159384      -0.02789621
Zn       3.19480000       7.23454000      -8.02118000       0.13386524       0.03919067       0.54408590
Zn       0.09409000       7.35769000      -7.97622000      -1.28260369       0.42760246      -0.03617222
Zn       0.00844000       9.12010000      -0.28317000       0.25902456       1.00825952      -0.46824088
Zn       3.15499000       9.18805000      -0.22340000       0.30639386       0.77993884      -0.00964522
Zn       6.13524000       9.25792000      -5.45641000      -0.16349151       0.21723971       0.14000910
Zn       2.96682000       9.24533000      -5.46761000      -0.63008366       0.54091993       0.02330961
Zn       1.52096000       9.96115000      -3.11365000       1.25950508      -0.16545143       0.82882464
Zn       4.70567000      10.03698000      -3.27688000      -0.28854643       0.07483944      -0.26634515
Zn       1.46133000       9.76790000      -8.41592000      -0.48612695       0.83751750       0.07844369
Zn       4.57114000       9.89119000      -8.22873000      -0.25348016      -0.00042835       1.27901165
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.32391866 magmom=0.0002334 free_energy=-279.32409013 stress="-0.012800708482289196 -0.00031183853484925353 -6.368501367162129e-05 -0.00031183853484925353 0.020413420802301598 -0.006281771228801594 -6.368501367162129e-05 -0.006281771228801594 0.0068300911946498925" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00390240       0.00831758       0.72858935
O        4.70901000       0.37493000      -1.99708000      -0.00272202       0.01158884       0.72769380
O        1.56967000       0.37493000      -7.23145000       0.00655071       0.04306703       0.71635411
O        4.70901000       0.37493000      -7.23163000      -0.00510263       0.03921265       0.71751531
O        3.13933000       1.37281000      -4.61426000      -0.00149721      -0.16914052       0.09080573
O        6.27867000       1.37281000      -4.61445000       0.00544752      -0.16271280       0.09344192
O        3.13933000       1.37281000      -9.84882000       0.01123486      -0.15540900       0.12957623
O        6.27867000       1.37281000      -9.84900000      -0.00758560      -0.15462463       0.12568037
O        0.00000000       3.36856000      -1.99680000       0.03306403      -0.46073358       0.02169834
O        3.13934000       3.36856000      -1.99698000       0.00566296      -0.39700682       0.02158736
O        0.00000000       3.36856000      -7.23136000       0.02376026      -0.29712877       0.01645309
O        3.13934000       3.36856000      -7.23154000       0.02065187      -0.19398436       0.01010004
O        1.56967000       4.36645000      -4.61417000       0.13010879       0.54087528      -0.31766156
O        4.70900000       4.36645000      -4.61435000      -0.02753312       0.36967218      -0.35530881
O        1.56967000       4.36645000      -9.84873000       0.09543750       0.42352088      -0.11229525
O        4.70900000       4.36645000      -9.84891000      -0.03109961       0.06287905      -0.02975758
O        1.58335000       6.36269000      -2.03995000       0.28333215      -0.16548309      -0.80934435
O        4.76769000       6.26788000      -2.07794000       0.25707900       0.09061171      -0.16312577
O        1.57974000       6.41647000      -7.40558000       0.41931554      -0.72782698       0.00098710
O        4.80436000       6.36211000      -7.38519000      -0.30571311      -0.35910834      -0.39027991
O        3.28346000       7.35064000      -4.72893000      -0.99373283       0.17812132      -0.81409037
O        0.05491000       7.29091000      -4.88400000      -0.02222184       0.42969991       0.64684123
O        3.22674000       7.31143000     -10.03215000      -0.00448661       0.26274212       0.30173778
O        6.27858000       7.27886000      -9.94789000       0.47378210       0.22787534      -0.60443670
O        6.22420000       9.26690000      -2.23410000      -0.40065979       0.38816175      -0.36012643
O        3.26922000       9.22508000      -2.26533000      -0.91272740       0.78602400      -0.30567689
O        6.18030000       9.50028000      -7.47511000       0.41911160      -1.07945116       0.87143429
O        2.96290000       9.13506000      -7.42582000       0.24705068       0.84110355      -0.42048420
O        1.45867000      10.23687000      -4.98364000      -0.89783819       1.03914585       1.86912017
O        4.50624000      10.41175000      -5.05589000       0.98081279      -0.10741412      -0.69503151
O        1.60376000      10.32619000     -10.35631000      -0.63752734      -0.50194887       1.18131160
O        4.69312000      10.02359000     -10.12565000       0.60406292       0.92560474       1.06739170
Zn       1.56967000       0.37493000      -0.00603000      -0.00161431       1.00385653      -1.40657503
Zn       4.70901000       0.37493000      -0.00622000       0.00076278       0.99849007      -1.40538779
Zn       1.56967000       0.37493000      -5.24059000      -0.00093105       1.00577422      -1.37611363
Zn       4.70901000       0.37493000      -5.24077000      -0.00005310       1.00901136      -1.37597464
Zn       3.13933000       1.37281000      -2.62340000      -0.00042292      -0.18476778       0.68183592
Zn       6.27867000       1.37281000      -2.62359000       0.00100789      -0.16872331       0.68843221
Zn       3.13933000       1.37281000      -7.85796000      -0.00317121      -0.26054934       0.64425135
Zn       6.27867000       1.37281000      -7.85814000       0.00395681      -0.22541727       0.65604125
Zn       0.00000000       3.36856000      -0.00594000       0.12469094      -0.38920365      -0.24202061
Zn       3.13934000       3.36856000      -0.00613000      -0.11413741      -0.44717160      -0.22287193
Zn       0.00000000       3.36856000      -5.24050000      -0.02736658      -0.37665828      -0.13749444
Zn       3.13934000       3.36856000      -5.24068000       0.03643179      -0.46292971      -0.08657580
Zn       1.56967000       4.36645000      -2.62331000      -0.03633473       0.60365846       0.09975115
Zn       4.70900000       4.36645000      -2.62350000       0.04619807       0.01472145      -0.15146735
Zn       1.56967000       4.36645000      -7.85787000      -0.09512676       0.46477135      -0.17770418
Zn       4.70900000       4.36645000      -7.85805000       0.10893804       0.27609376      -0.07777464
Zn       1.68461000       6.35767000      -0.09297000      -1.09558160      -0.91304397      -0.01241655
Zn       4.72593000       6.22326000      -0.11450000       0.54955809      -0.20291418      -0.00192858
Zn       1.70033000       6.28744000      -5.45060000      -0.27666043       0.08829506       0.68275346
Zn       4.69991000       6.28029000      -5.46090000       0.69860713      -0.39028862       0.65221502
Zn       3.29342000       7.30553000      -2.81785000      -0.83154520      -0.00110910       0.72012682
Zn       0.01922000       7.36350000      -2.79585000       0.26808065      -0.72109281      -0.42257104
Zn       3.23195000       7.32639000      -8.08356000      -0.13759858      -0.73814293       0.32651526
Zn       0.04945000       7.46514000      -8.03567000      -0.22127477      -0.33739169       0.59529609
Zn       0.01471000       9.17268000      -0.22714000       0.05164381       0.31236361      -0.33352487
Zn       3.12289000       9.20412000      -0.17557000      -0.27597220       0.01985228      -1.47456007
Zn       6.17087000       9.27709000      -5.43122000      -0.61360248      -0.10154588      -0.51175039
Zn       2.96031000       9.32363000      -5.44631000       1.07311701      -0.96255059      -0.30889984
Zn       1.46433000      10.10611000      -3.01596000       1.35149402      -0.71833881      -0.39983801
Zn       4.71374000      10.16104000      -3.28241000      -0.22794816      -0.95706480       1.79543074
Zn       1.45028000       9.84652000      -8.46445000       0.62942874       0.86170948      -0.70806774
Zn       4.55715000       9.98333000      -8.22521000      -0.75449465       0.16405592      -0.66983237
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.32714801 magmom=0.0003252 free_energy=-279.32739326 stress="-0.008071509896045539 -0.0006576514575988999 3.2469466427505624e-05 -0.0006576514575988999 0.022590975096071008 -0.004389695916601407 3.2469466427505624e-05 -0.004389695916601407 0.00739032058406129" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00584676       0.00422460       0.73705336
O        4.70901000       0.37493000      -1.99708000      -0.00477734       0.01363289       0.73551761
O        1.56967000       0.37493000      -7.23145000      -0.00226722       0.03673792       0.71170985
O        4.70901000       0.37493000      -7.23163000       0.00369164       0.03339957       0.71305291
O        3.13933000       1.37281000      -4.61426000       0.00383149      -0.17654584       0.10320022
O        6.27867000       1.37281000      -4.61445000      -0.00565202      -0.16767559       0.09472016
O        3.13933000       1.37281000      -9.84882000       0.01728637      -0.12264487       0.11587188
O        6.27867000       1.37281000      -9.84900000      -0.01266419      -0.12036264       0.12437616
O        0.00000000       3.36856000      -1.99680000       0.02989008      -0.55595511       0.06180907
O        3.13934000       3.36856000      -1.99698000       0.08830325      -0.40869055       0.04682518
O        0.00000000       3.36856000      -7.23136000      -0.07062180      -0.27859334      -0.03074388
O        3.13934000       3.36856000      -7.23154000       0.19048882      -0.35675560      -0.00863296
O        1.56967000       4.36645000      -4.61417000       0.03766736       0.43088324      -0.32699736
O        4.70900000       4.36645000      -4.61435000      -0.11152114       0.49436868      -0.46663781
O        1.56967000       4.36645000      -9.84873000       0.15698060       0.36040049      -0.31081230
O        4.70900000       4.36645000      -9.84891000      -0.03776337       0.02567981       0.05612373
O        1.61268000       6.30590000      -2.08998000       0.73503645       0.33151387      -0.31683358
O        4.89554000       6.23269000      -2.10230000      -0.99411171       0.78793812      -0.26826370
O        1.74210000       6.30471000      -7.44056000      -0.91914068       0.46297223       0.19613913
O        4.77194000       6.44108000      -7.44558000       0.56682356      -1.00819473       0.25877532
O        3.08790000       7.36994000      -4.80588000       1.24167163       0.44649061       0.22501491
O        6.26294000       7.30589000      -4.82776000      -0.12269217       0.26019950       0.17912085
O        3.31198000       7.42900000     -10.06976000      -0.32124179      -1.05279122      -0.22976290
O        0.12203000       7.28118000     -10.06156000      -0.70621504       0.59301367       0.50203914
O        6.14092000       9.35976000      -2.17409000       0.09212567      -0.23313195      -0.47542659
O        3.06360000       9.34916000      -2.38386000       1.26365531      -0.51679219       0.98878518
O        6.22511000       9.43416000      -7.42889000       0.23804785      -0.08307542      -0.47610691
O        3.04691000       9.24687000      -7.47279000      -1.19663818       0.29063994       0.45168490
O        1.45897000      10.34044000      -4.72942000      -0.02180021      -0.17189140      -1.61094670
O        4.70977000      10.45397000      -5.05717000      -1.09055111      -0.27162369       0.18577805
O        1.53303000      10.31985000     -10.32149000       0.55193149       0.61871224      -0.24001930
O        4.66722000      10.19018000     -10.10040000       0.27398820       0.19291577       0.17246422
Zn       1.56967000       0.37493000      -0.00603000      -0.00022720       1.00234177      -1.41293271
Zn       4.70901000       0.37493000      -0.00622000      -0.00300324       0.99226922      -1.41002376
Zn       1.56967000       0.37493000      -5.24059000       0.00060855       1.01237900      -1.37698935
Zn       4.70901000       0.37493000      -5.24077000      -0.00293288       1.00823066      -1.38107629
Zn       3.13933000       1.37281000      -2.62340000      -0.00123694      -0.19147743       0.67075657
Zn       6.27867000       1.37281000      -2.62359000       0.00258894      -0.15488554       0.68648505
Zn       3.13933000       1.37281000      -7.85796000       0.00517614      -0.21829100       0.67599351
Zn       6.27867000       1.37281000      -7.85814000      -0.00409173      -0.23414718       0.67152409
Zn       0.00000000       3.36856000      -0.00594000       0.20933444      -0.47980769      -0.29661638
Zn       3.13934000       3.36856000      -0.00613000      -0.19696517      -0.53908937      -0.24155022
Zn       0.00000000       3.36856000      -5.24050000       0.08902434      -0.36194553      -0.12175685
Zn       3.13934000       3.36856000      -5.24068000      -0.08638694      -0.43422126      -0.13247662
Zn       1.56967000       4.36645000      -2.62331000      -0.06175265       0.31700618      -0.07628203
Zn       4.70900000       4.36645000      -2.62350000       0.03230561      -0.25169209      -0.25457424
Zn       1.56967000       4.36645000      -7.85787000      -0.02174677       0.38268149      -0.09591815
Zn       4.70900000       4.36645000      -7.85805000       0.04278135       0.39468209      -0.00140509
Zn       1.70505000       6.32579000      -0.10678000       0.11312163      -0.61073553       0.00046278
Zn       4.75662000       6.16241000      -0.15160000       0.51053715       0.70844751       0.24320146
Zn       1.64502000       6.32867000      -5.41987000      -1.08302642      -0.68628306      -0.29379681
Zn       4.65772000       6.25329000      -5.49052000       0.31419121       0.21663827       0.72341583
Zn       3.30151000       7.31997000      -2.83661000      -0.45910197      -0.00025159       0.39236293
Zn       0.08152000       7.36984000      -2.77935000       0.14730748       0.11421705      -0.35710375
Zn       3.25889000       7.38486000      -8.12709000      -0.82234976      -0.32284323       0.37250363
Zn       6.26142000       7.56187000      -8.07315000       0.75132432      -1.23512787       0.02897881
Zn       0.01707000       9.24627000      -0.19102000      -1.37157268      -0.31366105      -0.59585186
Zn       3.08284000       9.23330000      -0.20590000       0.64073460       0.77257631      -1.51943172
Zn       6.17877000       9.29212000      -5.43009000       0.77946427      -0.02465415       0.13955511
Zn       2.99588000       9.36574000      -5.43758000       0.25305938       0.44224668       0.15200012
Zn       1.47861000      10.21757000      -2.92767000      -0.42051373      -0.54522454       0.79792987
Zn       4.70608000      10.23837000      -3.20059000      -0.43105806      -0.81073753       0.51629803
Zn       1.46473000       9.97611000      -8.54374000       0.12246609      -0.04299503       1.82911385
Zn       4.51353000      10.08799000      -8.24437000       1.07233204       0.23535544      -0.23167364
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.35302253 magmom=0.0067405 free_energy=-279.35615772 stress="-0.004212119695411799 -0.0007216950709358397 -0.00014362459607299746 -0.0007216950709358397 0.02643824781243494 -0.003343589595836899 -0.00014362459607299746 -0.003343589595836899 0.012411835400563098" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00191656       0.03810666       0.73349764
O        4.70901000       0.37493000      -1.99708000       0.00366121       0.03704105       0.73393490
O        1.56967000       0.37493000      -7.23145000      -0.00084004       0.02882393       0.70993857
O        4.70901000       0.37493000      -7.23163000       0.00252716       0.02230103       0.71200607
O        3.13933000       1.37281000      -4.61426000       0.00253535      -0.14289785       0.12155225
O        6.27867000       1.37281000      -4.61445000      -0.00694071      -0.14591310       0.12410694
O        3.13933000       1.37281000      -9.84882000       0.00999737      -0.08835931       0.09604178
O        6.27867000       1.37281000      -9.84900000      -0.00347933      -0.07982842       0.09439892
O        0.00000000       3.36856000      -1.99680000       0.03605984      -0.32261879       0.07136972
O        3.13934000       3.36856000      -1.99698000       0.11635284      -0.38311913       0.08221948
O        0.00000000       3.36856000      -7.23136000      -0.01065510      -0.42079046      -0.04561589
O        3.13934000       3.36856000      -7.23154000       0.16075493      -0.45546244      -0.03913176
O        1.56967000       4.36645000      -4.61417000      -0.05144205       0.49052375      -0.32810132
O        4.70900000       4.36645000      -4.61435000      -0.10656633       0.44097736      -0.36684686
O        1.56967000       4.36645000      -9.84873000       0.07915281       0.36037833      -0.43877849
O        4.70900000       4.36645000      -9.84891000       0.04215572      -0.06235525      -0.16829203
O        1.77054000       6.31557000      -2.20767000      -0.95176714      -0.00613014       0.77118814
O        4.83239000       6.34778000      -2.17581000       0.14843359      -0.41400808       0.38553330
O        1.71877000       6.29210000      -7.43531000      -0.50214677       0.74396229       0.19014720
O        4.82850000       6.32755000      -7.46774000      -0.30624598       0.32351873       0.19125133
O        3.10507000       7.45933000      -4.86607000       0.27545234      -0.49003441       0.24916403
O        6.17773000       7.37701000      -4.73457000       0.39224895      -0.32586579      -0.63611394
O        3.31984000       7.36372000     -10.13969000      -0.34282101       0.24858303       0.29525482
O        0.12391000       7.39079000     -10.09530000      -0.15584792      -0.46146954       0.05586979
O        6.09985000       9.40439000      -2.20141000       0.89625419      -0.57209573       0.38905784
O        3.09482000       9.38490000      -2.30279000       0.37722472      -0.36121336       0.32947524
O        0.03472000       9.35142000      -7.44867000      -0.73341364       0.86124499      -0.11536938
O        2.93386000       9.43630000      -7.45207000       0.80476907      -0.61071727      -0.08319090
O        1.41759000      10.43791000      -4.71178000       0.59863191      -0.61101762      -0.11828649
O        4.70094000      10.44328000      -5.04420000      -0.63958677      -0.22693189       1.00278950
O        1.54669000      10.42289000     -10.33356000       0.14762032      -0.08457290      -0.32226385
O        4.72834000      10.41942000     -10.04808000      -0.43710698      -0.52078480      -0.98696744
Zn       1.56967000       0.37493000      -0.00603000       0.00038810       0.98590374      -1.39950921
Zn       4.70901000       0.37493000      -0.00622000      -0.00318742       0.97958413      -1.39880058
Zn       1.56967000       0.37493000      -5.24059000       0.00144416       0.99862020      -1.39447729
Zn       4.70901000       0.37493000      -5.24077000      -0.00297019       0.99498979      -1.39691840
Zn       3.13933000       1.37281000      -2.62340000       0.00114615      -0.22291286       0.65061437
Zn       6.27867000       1.37281000      -2.62359000       0.00168341      -0.23789991       0.64711437
Zn       3.13933000       1.37281000      -7.85796000       0.00463368      -0.19645914       0.71013040
Zn       6.27867000       1.37281000      -7.85814000      -0.00238909      -0.20188824       0.70901166
Zn       0.00000000       3.36856000      -0.00594000       0.13138416      -0.60658046      -0.23205500
Zn       3.13934000       3.36856000      -0.00613000      -0.10262553      -0.61765192      -0.24821551
Zn       0.00000000       3.36856000      -5.24050000       0.09164142      -0.39162034      -0.19249283
Zn       3.13934000       3.36856000      -5.24068000      -0.09971607      -0.42394928      -0.19283598
Zn       1.56967000       4.36645000      -2.62331000       0.01477386       0.21580963      -0.20885706
Zn       4.70900000       4.36645000      -2.62350000       0.01902350       0.34004815      -0.19301541
Zn       1.56967000       4.36645000      -7.85787000      -0.02357561       0.39596155       0.08115782
Zn       4.70900000       4.36645000      -7.85805000       0.02718151       0.15522237       0.02905782
Zn       1.72181000       6.26107000      -0.12012000      -0.33027576       0.15223328      -0.15885017
Zn       4.81734000       6.13851000      -0.17812000       0.37681256       1.01048173      -0.06530402
Zn       1.53836000       6.34017000      -5.39863000      -0.13879986       0.08315415      -0.13740123
Zn       4.63489000       6.23752000      -5.47885000       0.18769332       0.58566034       0.55500847
Zn       3.28441000       7.33603000      -2.83413000       0.07125344       0.66314678      -0.59145492
Zn       0.15259000       7.37711000      -2.78192000      -0.16233768       0.12050866       0.08083273
Zn       3.24505000       7.41961000      -8.14799000      -0.49380560      -0.29626792       0.59138702
Zn       6.23434000       7.58648000      -8.10598000       0.69430302      -1.74862562      -0.02040884
Zn       6.23047000       9.30949000      -0.18723000      -0.54523634       0.27189261      -0.49717383
Zn       3.07271000       9.29698000      -0.31930000       1.03765280       0.44461324       0.13602165
Zn       6.22408000       9.30684000      -5.42490000       0.46220917       0.41744368       0.18469530
Zn       3.05449000       9.42350000      -5.42372000      -0.52588897       0.66209416       0.30535686
Zn       1.47744000      10.29678000      -2.81113000      -0.32406489      -0.53201085      -0.80180856
Zn       4.67253000      10.26944000      -3.08510000      -0.41449122      -0.28030511      -1.25539736
Zn       1.48855000      10.10782000      -8.53140000      -0.24767533      -0.00603579       0.92181631
Zn       4.51369000      10.19995000      -8.26767000       0.45075932      -0.52443562       1.09293234
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-278.91856294 magmom=-0.0001669 free_energy=-278.91996146 stress="-0.004207210492582417 -0.0016493652420670748 0.0005524866600275385 -0.0016493652420670748 0.029414323313785806 -0.004038647703378097 0.0005524866600275385 -0.004038647703378097 0.013459081221165702" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00231943       0.02771623       0.73405815
O        4.70901000       0.37493000      -1.99708000       0.00441561       0.02978612       0.73364665
O        1.56967000       0.37493000      -7.23145000       0.00461811       0.02615170       0.71183882
O        4.70901000       0.37493000      -7.23163000      -0.00360772       0.02523563       0.71172206
O        3.13933000       1.37281000      -4.61426000       0.00073056      -0.15034006       0.11406928
O        6.27867000       1.37281000      -4.61445000      -0.00558322      -0.16405974       0.12270815
O        3.13933000       1.37281000      -9.84882000      -0.00021960      -0.10486822       0.10457722
O        6.27867000       1.37281000      -9.84900000       0.00830320      -0.10354665       0.09637230
O        0.00000000       3.36856000      -1.99680000       0.05328834      -0.32797567       0.07768775
O        3.13934000       3.36856000      -1.99698000       0.06415706      -0.40265586       0.08348618
O        0.00000000       3.36856000      -7.23136000       0.08051820      -0.43986967      -0.03403365
O        3.13934000       3.36856000      -7.23154000      -0.01096592      -0.33230145      -0.05757640
O        1.56967000       4.36645000      -4.61417000      -0.09490356       0.56984813      -0.33997952
O        4.70900000       4.36645000      -4.61435000      -0.06291728       0.32497201      -0.30014413
O        1.56967000       4.36645000      -9.84873000       0.01132155       0.19684335      -0.18243107
O        4.70900000       4.36645000      -9.84891000       0.09654509       0.07752876      -0.32040914
O        1.74831000       6.33078000      -2.17257000      -0.51712851      -0.25654046       0.30566066
O        4.79418000       6.38709000      -2.17537000       0.62999005      -0.67794803       0.06206076
O        1.57492000       6.43578000      -7.39204000       0.18123710      -0.29224624      -0.17984768
O        4.82776000       6.27798000      -7.43854000      -0.68908035       0.84774014       0.14463090
O        3.19883000       7.47204000      -4.86190000      -0.93070784      -0.37638588       0.08751249
O        6.17538000       7.39669000      -4.76067000       0.29070451       0.08323692      -0.09572146
O        3.25827000       7.33028000     -10.14355000       0.12690350       0.45219042       0.58634793
O        0.07628000       7.42498000     -10.10520000       0.27311753      -0.28519078      -0.05454269
O        6.22195000       9.33869000      -2.18019000      -0.35846926      -0.06673324      -0.26148890
O        3.23649000       9.32413000      -2.21145000      -1.26589748      -0.10391465      -1.78989387
O        6.24496000       9.43420000      -7.50904000      -0.43450968       0.19081796       0.13971980
O        2.96388000       9.50193000      -7.43464000       0.62579945      -0.43985385      -0.28988773
O        1.49157000      10.41625000      -4.76438000      -0.15557658      -0.07719179       1.27507343
O        4.58932000      10.41160000      -4.82764000       1.74804816       0.37142647      -0.87008288
O        1.59590000      10.52330000     -10.41331000      -0.61778388      -0.67564176       1.08192577
O        4.68846000      10.54008000     -10.15574000      -0.48485184      -0.54952271       0.72480086
Zn       1.56967000       0.37493000      -0.00603000      -0.00238327       0.98525716      -1.40069942
Zn       4.70901000       0.37493000      -0.00622000       0.00014631       0.98851601      -1.40180378
Zn       1.56967000       0.37493000      -5.24059000      -0.00145829       1.00088785      -1.39381725
Zn       4.70901000       0.37493000      -5.24077000       0.00071068       0.99985546      -1.39164507
Zn       3.13933000       1.37281000      -2.62340000       0.00083122      -0.21233645       0.65768000
Zn       6.27867000       1.37281000      -2.62359000       0.00150653      -0.23474329       0.64903091
Zn       3.13933000       1.37281000      -7.85796000      -0.00243744      -0.21978442       0.69628236
Zn       6.27867000       1.37281000      -7.85814000       0.00310257      -0.19463556       0.70415793
Zn       0.00000000       3.36856000      -0.00594000      -0.01429021      -0.60919202      -0.21326891
Zn       3.13934000       3.36856000      -0.00613000       0.06008822      -0.57043660      -0.25378711
Zn       0.00000000       3.36856000      -5.24050000       0.03950810      -0.39141468      -0.18740162
Zn       3.13934000       3.36856000      -5.24068000      -0.05966395      -0.36992783      -0.16206387
Zn       1.56967000       4.36645000      -2.62331000       0.05123986       0.32099955      -0.21678445
Zn       4.70900000       4.36645000      -2.62350000      -0.00531084       0.63004059      -0.13812621
Zn       1.56967000       4.36645000      -7.85787000      -0.04012970       0.81333686       0.19040327
Zn       4.70900000       4.36645000      -7.85805000       0.03130815       0.10018792      -0.05914474
Zn       1.72263000       6.20171000      -0.14249000      -0.35203643       0.79203228       0.00235734
Zn       4.89734000       6.17192000      -0.20599000      -0.46860707       0.87698207       0.18711121
Zn       1.41953000       6.34977000      -5.38745000       0.99264917       0.14395867      -0.08878538
Zn       4.62367000       6.25195000      -5.43587000       0.21001131       0.32683737       0.18920526
Zn       3.26703000       7.38542000      -2.86149000       0.09928607       0.13381253      -0.37430364
Zn       0.21349000       7.39037000      -2.78299000      -0.82539505       0.00481574       0.05476481
Zn       3.20009000       7.43629000      -8.13698000      -0.24083210      -0.38834893       0.31788986
Zn       6.24826000       7.51695000      -8.13779000       0.39920671      -0.60494631       0.38774451
Zn       6.13187000       9.38366000      -0.20966000       0.63169898       0.15139197       0.12446162
Zn       3.11883000       9.38855000      -0.41172000       0.35800987       0.08553978       2.76868247
Zn       0.01656000       9.34165000      -5.40983000      -0.54768118       0.56315656       0.00463651
Zn       3.08015000       9.50906000      -5.39682000      -0.91632059      -0.65953034      -0.35274213
Zn       1.45729000      10.34614000      -2.72629000       0.78498024      -0.66503711      -1.37108409
Zn       4.62299000      10.27760000      -3.02483000       1.02632087      -0.47176934       0.30026305
Zn       1.49930000      10.23975000      -8.46314000      -0.16797507      -0.18972720      -0.82177693
Zn       4.54731000      10.28787000      -8.24650000       0.38874042      -0.53248543      -0.52929656
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-278.545668 magmom=0.0001776 free_energy=-278.54605746 stress="-0.006014226387343375 0.0002328107620330594 -0.00020038425591286722 0.0002328107620330594 0.02894103227323788 -0.0036784517471346195 -0.00020038425591286722 -0.0036784517471346195 0.011013472916106604" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00407010      -0.00551478       0.73631292
O        4.70901000       0.37493000      -1.99708000      -0.00488307      -0.00440500       0.73678771
O        1.56967000       0.37493000      -7.23145000      -0.00040327       0.03845544       0.70928357
O        4.70901000       0.37493000      -7.23163000      -0.00313428       0.03859251       0.70709224
O        3.13933000       1.37281000      -4.61426000       0.00071170      -0.17288249       0.09172498
O        6.27867000       1.37281000      -4.61445000      -0.00847142      -0.18041662       0.08824892
O        3.13933000       1.37281000      -9.84882000      -0.00655652      -0.12720519       0.12528289
O        6.27867000       1.37281000      -9.84900000       0.01370380      -0.13854540       0.12832739
O        0.00000000       3.36856000      -1.99680000       0.06373381      -0.55028255       0.09532955
O        3.13934000       3.36856000      -1.99698000       0.03071165      -0.44527363       0.06716717
O        0.00000000       3.36856000      -7.23136000       0.04264056      -0.24419568      -0.04039968
O        3.13934000       3.36856000      -7.23154000      -0.08850806      -0.22591621      -0.05117852
O        1.56967000       4.36645000      -4.61417000      -0.14587807       0.59190942      -0.39513342
O        4.70900000       4.36645000      -4.61435000      -0.03358023       0.37807586      -0.38415192
O        1.56967000       4.36645000      -9.84873000       0.03347986       0.13595658       0.08626682
O        4.70900000       4.36645000      -9.84891000       0.13353856       0.41117610      -0.24328443
O        1.60708000       6.28687000      -2.06925000       0.98768924       0.03623348      -0.85562622
O        4.87532000       6.29324000      -2.16656000      -0.67604690       0.54155084      -0.49217101
O        1.47625000       6.52277000      -7.36863000       0.96033101      -1.23108384       0.12553805
O        4.67733000       6.40117000      -7.37677000       0.22438623      -0.39501847      -0.08173226
O        3.09700000       7.39673000      -4.83881000      -0.43688093       0.09395983      -0.18802148
O        6.22047000       7.44618000      -4.80699000      -0.67957501       0.42630156       0.60525914
O        3.21171000       7.40055000     -10.03690000       0.25095416       0.06421908      -0.69122313
O        0.08884000       7.40784000     -10.11518000       0.28722947       0.58117917       0.33440789
O        0.00653000       9.26404000      -2.18656000      -1.06526106       0.64092141       0.35050015
O        3.10500000       9.26867000      -2.39084000      -0.02651645       0.79198303       1.62144850
O        6.12244000       9.57276000      -7.52250000       1.96685612      -0.47034404       0.60918128
O        3.11546000       9.46695000      -7.45982000      -1.34965017       0.20407859       0.34264513
O        1.55109000      10.37407000      -4.55897000      -0.10037332       0.28735112      -1.05456117
O        4.79486000      10.43859000      -4.78690000      -0.63612661      -0.05916643      -0.42353359
O        1.51639000      10.48009000     -10.28643000      -0.18785210      -0.37474131      -0.40490333
O        4.55335000      10.55110000     -10.14314000       0.81037016       0.34260975       0.17014938
Zn       1.56967000       0.37493000      -0.00603000      -0.00510305       0.99337803      -1.41533362
Zn       4.70901000       0.37493000      -0.00622000       0.00123505       1.00144831      -1.41634306
Zn       1.56967000       0.37493000      -5.24059000      -0.00425953       1.01328458      -1.37248953
Zn       4.70901000       0.37493000      -5.24077000       0.00227255       1.01154534      -1.36980838
Zn       3.13933000       1.37281000      -2.62340000      -0.00147077      -0.17248913       0.67859096
Zn       6.27867000       1.37281000      -2.62359000       0.00177758      -0.14941301       0.68465508
Zn       3.13933000       1.37281000      -7.85796000      -0.00405239      -0.24288164       0.66065477
Zn       6.27867000       1.37281000      -7.85814000       0.00002436      -0.23884416       0.65985243
Zn       0.00000000       3.36856000      -0.00594000      -0.10341373      -0.54191501      -0.28726241
Zn       3.13934000       3.36856000      -0.00613000       0.14414123      -0.48872173      -0.27420444
Zn       0.00000000       3.36856000      -5.24050000       0.02869901      -0.37593505      -0.09620245
Zn       3.13934000       3.36856000      -5.24068000      -0.05143860      -0.31314198      -0.10984157
Zn       1.56967000       4.36645000      -2.62331000      -0.01291302       0.22973293      -0.19975891
Zn       4.70900000       4.36645000      -2.62350000       0.01179214       0.27951914      -0.10897479
Zn       1.56967000       4.36645000      -7.85787000      -0.03047963       0.73246872       0.11165964
Zn       4.70900000       4.36645000      -7.85805000      -0.01848378       0.73480316      -0.03779119
Zn       1.70480000       6.18487000      -0.16265000       0.19154055       1.10253132       0.77473102
Zn       4.95441000       6.25726000      -0.22430000      -1.31069803       0.12281144       0.47166348
Zn       1.35326000       6.36363000      -5.38291000       1.61057131      -0.50925096      -0.17022644
Zn       4.62441000       6.28850000      -5.37751000       0.12244896       0.24357114      -0.00372286
Zn       3.25632000       7.43936000      -2.91299000       0.12379166      -1.68497407       0.45567852
Zn       0.23030000       7.40291000      -2.78310000      -0.96935541      -0.25609549      -0.32360223
Zn       3.13685000       7.43227000      -8.10235000      -0.11852315       0.08194596       0.44109478
Zn       0.00238000       7.40221000      -8.15384000      -0.88573747       0.50404242       0.08311122
Zn       6.06086000       9.47174000      -0.22883000       1.00078046      -0.36337676       0.29869492
Zn       3.18730000       9.48681000      -0.37791000      -1.29794645      -1.05635549       0.37589844
Zn       0.06351000       9.41137000      -5.39583000      -0.36814307       0.21701785      -0.34863395
Zn       3.06791000       9.57115000      -5.38492000       0.77574137      -0.28202364      -0.34029877
Zn       1.47641000      10.35531000      -2.71367000       0.13225195      -0.52887273      -0.07281586
Zn       4.62494000      10.25713000      -2.95267000       0.99459562      -0.63690434      -0.39314682
Zn       1.49969000      10.36489000      -8.42605000       0.02679503      -1.26308283       0.68451994
Zn       4.60186000      10.35241000      -8.24811000      -0.34714968      -0.14338443      -0.46538146
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-278.45422832 magmom=-0.0001873 free_energy=-278.45489768 stress="-0.004975917796141143 0.0004583715181371844 -0.0016341725662509432 0.0004583715181371844 0.030317959124722238 -0.003773393938916226 -0.0016341725662509432 -0.003773393938916226 0.01118556042906902" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00097661       0.00004051       0.73651536
O        4.70901000       0.37493000      -1.99708000      -0.00079110      -0.00397494       0.73869425
O        1.56967000       0.37493000      -7.23145000      -0.00448013       0.02543835       0.70931480
O        4.70901000       0.37493000      -7.23163000       0.00147397       0.03266679       0.70826290
O        3.13933000       1.37281000      -4.61426000       0.00215176      -0.17743745       0.09778351
O        6.27867000       1.37281000      -4.61445000      -0.01099460      -0.17906808       0.09315500
O        3.13933000       1.37281000      -9.84882000      -0.00623360      -0.11701395       0.11665057
O        6.27867000       1.37281000      -9.84900000       0.01544567      -0.12490908       0.12252021
O        0.00000000       3.36856000      -1.99680000       0.02320729      -0.50463913       0.09647482
O        3.13934000       3.36856000      -1.99698000       0.06606215      -0.47538340       0.07831326
O        0.00000000       3.36856000      -7.23136000      -0.05361308      -0.24381043      -0.05530637
O        3.13934000       3.36856000      -7.23154000      -0.00866719      -0.31706697      -0.05586144
O        1.56967000       4.36645000      -4.61417000      -0.25139666       0.46497300      -0.37100617
O        4.70900000       4.36645000      -4.61435000      -0.02616398       0.55505523      -0.38349951
O        1.56967000       4.36645000      -9.84873000       0.04692992       0.43217499      -0.10987669
O        4.70900000       4.36645000      -9.84891000       0.18628155       0.80299056      -0.25870966
O        1.65302000       6.26348000      -2.12161000       0.22225819       0.69558624      -0.05263538
O        4.82947000       6.30730000      -2.24401000      -0.32962748       0.63458254       0.51418315
O        1.54215000       6.34791000      -7.34043000      -0.49355246      -0.15055130      -0.44567970
O        4.57398000       6.45936000      -7.31749000       1.28298147      -0.66373678      -0.22115764
O        2.89789000       7.33959000      -4.83845000       1.41852799       0.71166764       0.10141836
O        6.15003000       7.56705000      -4.73946000       0.10427416      -0.69801253      -0.26901412
O        3.22469000       7.49844000     -10.04458000       0.27479315      -0.41532889      -0.15850597
O        0.15664000       7.49407000     -10.06518000      -0.39137496      -0.21417917      -0.12710833
O        6.13284000       9.31571000      -2.13571000       0.94178980      -0.15953197       0.03132242
O        2.98050000       9.32016000      -2.26463000       1.89916387      -0.36450252       0.76117432
O        0.05540000       9.64226000      -7.42160000      -1.11552712      -0.25366031      -0.03273810
O        3.03697000       9.47521000      -7.43017000       0.39004663       0.47365402      -0.09809760
O        1.58761000      10.40277000      -4.55426000      -0.05152139       0.42027792      -0.56895113
O        4.86998000      10.49447000      -4.85043000      -1.86040059      -0.12465466       1.22146180
O        1.39907000      10.34768000     -10.21261000       1.29019050       0.56040000      -0.23811798
O        4.56377000      10.63712000     -10.08194000       0.26052621       0.38973306      -0.47561577
Zn       1.56967000       0.37493000      -0.00603000      -0.00234371       0.99766338      -1.41284666
Zn       4.70901000       0.37493000      -0.00622000      -0.00042346       1.00380334      -1.41412482
Zn       1.56967000       0.37493000      -5.24059000      -0.00280103       1.01780369      -1.37480824
Zn       4.70901000       0.37493000      -5.24077000       0.00231151       1.01251922      -1.37546634
Zn       3.13933000       1.37281000      -2.62340000       0.00113512      -0.16370837       0.67541572
Zn       6.27867000       1.37281000      -2.62359000       0.00033403      -0.15789248       0.67446996
Zn       3.13933000       1.37281000      -7.85796000       0.00289770      -0.20983193       0.67441622
Zn       6.27867000       1.37281000      -7.85814000      -0.00627359      -0.23592270       0.66442193
Zn       0.00000000       3.36856000      -0.00594000      -0.10306204      -0.49417633      -0.28281571
Zn       3.13934000       3.36856000      -0.00613000       0.12753199      -0.45189977      -0.28256950
Zn       0.00000000       3.36856000      -5.24050000       0.05000968      -0.35994777      -0.09158133
Zn       3.13934000       3.36856000      -5.24068000      -0.06153229      -0.27550570      -0.14479415
Zn       1.56967000       4.36645000      -2.62331000      -0.00461730       0.01270227      -0.25701832
Zn       4.70900000       4.36645000      -2.62350000      -0.01159083       0.09351842      -0.10250207
Zn       1.56967000       4.36645000      -7.85787000       0.06912342       0.32583142       0.09788345
Zn       4.70900000       4.36645000      -7.85805000      -0.12806173       0.70453316       0.02734108
Zn       1.69394000       6.23313000      -0.14625000       0.40199393       0.83512544       0.19226967
Zn       4.94314000       6.36870000      -0.21923000      -1.12518955       0.08992910       0.13814118
Zn       1.36349000       6.35392000      -5.38485000      -0.18958879      -0.40271400       0.29369477
Zn       4.63184000       6.34647000      -5.31072000      -0.27401828       0.21791643      -0.04946962
Zn       3.24917000       7.41328000      -2.94676000      -0.26236510      -0.65656971       0.74263662
Zn       0.19127000       7.40283000      -2.79955000      -0.39173446      -0.25437520       0.10645712
Zn       3.05610000       7.43422000      -8.04155000       0.09035863       0.56747807      -0.21733159
Zn       6.27567000       7.29339000      -8.15905000      -0.52286355       0.21278466       0.83188523
Zn       6.03862000       9.55061000      -0.22971000       0.39947149      -0.70447694       0.64683931
Zn       3.19126000       9.53973000      -0.30014000      -1.47561317      -0.95362111       0.49378114
Zn       0.10094000       9.50077000      -5.40485000       0.00999456      -0.18125317      -0.44429491
Zn       3.09356000       9.62163000      -5.39454000       0.94144914      -0.07069298      -0.27219869
Zn       1.49817000      10.33545000      -2.70764000      -1.18182489      -0.21778249      -0.28532719
Zn       4.68476000      10.19577000      -2.89255000      -0.90350772       0.00260825      -2.08719395
Zn       1.50355000      10.43430000      -8.35023000       0.55009952      -0.98883794       0.07663605
Zn       4.65517000      10.40242000      -8.26355000       0.17796420      -1.32678753       1.55269046
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-278.14762203 magmom=4.26e-05 free_energy=-278.14848178 stress="-0.006643709570974162 -0.0011852861883927448 -0.0004904564701534809 -0.0011852861883927448 0.030543308568293397 -0.0035695256538847632 -0.0004904564701534809 -0.0035695256538847632 0.00971318357037906" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00384051       0.03488474       0.71683956
O        4.70901000       0.37493000      -1.99708000       0.00543319       0.03625464       0.71758655
O        1.56967000       0.37493000      -7.23145000      -0.00201146       0.02359911       0.72600938
O        4.70901000       0.37493000      -7.23163000       0.00173656       0.00802731       0.72860833
O        3.13933000       1.37281000      -4.61426000      -0.00635408      -0.13618488       0.11858289
O        6.27867000       1.37281000      -4.61445000      -0.00315963      -0.14055769       0.12139861
O        3.13933000       1.37281000      -9.84882000      -0.00911032      -0.15034929       0.09572101
O        6.27867000       1.37281000      -9.84900000       0.01791272      -0.14890817       0.09496311
O        0.00000000       3.36856000      -1.99680000       0.02482474      -0.23621165       0.00090582
O        3.13934000       3.36856000      -1.99698000       0.05238715      -0.34557432       0.00909384
O        0.00000000       3.36856000      -7.23136000      -0.05568669      -0.43920275       0.02407962
O        3.13934000       3.36856000      -7.23154000       0.05408042      -0.44654079       0.01988864
O        1.56967000       4.36645000      -4.61417000      -0.23673038       0.63067026      -0.26287888
O        4.70900000       4.36645000      -4.61435000      -0.04402240       0.76461413      -0.15726454
O        1.56967000       4.36645000      -9.84873000       0.06937042       0.77664932      -0.45063924
O        4.70900000       4.36645000      -9.84891000       0.15463882       0.82027722      -0.32084536
O        1.74249000       6.36197000      -2.20037000      -1.28828565      -0.40867260       0.87014376
O        4.72740000       6.43880000      -2.22250000       1.07125556      -0.98523088       0.75342121
O        1.55203000       6.15682000      -7.37151000      -0.12461121       2.44775973       0.35258798
O        4.70432000       6.38428000      -7.29855000      -0.67055639       0.01889914      -0.00362349
O        2.94283000       7.42079000      -4.84508000       0.27922809       0.31360497      -0.46098465
O        6.09447000       7.57943000      -4.71451000       0.99793014      -0.19032739      -0.63767481
O        3.28930000       7.51530000     -10.08080000      -0.55874982      -0.26798031       1.18181611
O        0.15715000       7.55512000     -10.01848000      -0.25612812      -0.51494339       0.01805563
O        6.16562000       9.35269000      -2.06171000       1.09858144      -0.47403874      -0.61637016
O        3.18221000       9.35179000      -2.01766000      -0.75177936      -0.07293783      -2.02155387
O        0.09453000       9.64805000      -7.31819000      -1.38936759      -0.11678720      -1.08353205
O        3.02052000       9.56575000      -7.40610000       1.12225256      -0.54101646      -0.22305260
O        1.60651000      10.53557000      -4.69114000      -0.32940344      -0.05300804       1.47971344
O        4.60474000      10.54036000      -4.68592000       1.81503990       0.24939095      -0.88829188
O        1.50257000      10.31936000     -10.18034000      -0.68686470       1.01006586       1.04471741
O        4.65473000      10.81737000     -10.06859000      -0.38370516      -0.83371680       0.62154736
Zn       1.56967000       0.37493000      -0.00603000      -0.00008491       1.00263983      -1.38186666
Zn       4.70901000       0.37493000      -0.00622000      -0.00213796       1.01060044      -1.38380313
Zn       1.56967000       0.37493000      -5.24059000      -0.00148490       1.00101395      -1.40349293
Zn       4.70901000       0.37493000      -5.24077000       0.00099887       1.00151333      -1.40670121
Zn       3.13933000       1.37281000      -2.62340000       0.00376745      -0.21239337       0.66499211
Zn       6.27867000       1.37281000      -2.62359000      -0.00197961      -0.23830283       0.65260680
Zn       3.13933000       1.37281000      -7.85796000       0.00793986      -0.16768061       0.68299947
Zn       6.27867000       1.37281000      -7.85814000      -0.00896201      -0.18016456       0.67981124
Zn       0.00000000       3.36856000      -0.00594000      -0.12279704      -0.34749923      -0.13559445
Zn       3.13934000       3.36856000      -0.00613000       0.13176254      -0.34091781      -0.16437665
Zn       0.00000000       3.36856000      -5.24050000      -0.03693765      -0.41376183      -0.22493559
Zn       3.13934000       3.36856000      -5.24068000       0.02535551      -0.33562967      -0.25474839
Zn       1.56967000       4.36645000      -2.62331000       0.06525908       0.36642709      -0.05609440
Zn       4.70900000       4.36645000      -2.62350000      -0.02091658       0.46053925      -0.01964697
Zn       1.56967000       4.36645000      -7.85787000       0.10336523      -1.34428488      -0.35981923
Zn       4.70900000       4.36645000      -7.85805000      -0.09562841       0.47091883      -0.01752191
Zn       1.70458000       6.33816000      -0.11351000       0.17978336       0.21190821      -0.32432939
Zn       4.86323000       6.49792000      -0.20382000      -0.30780224      -0.37936993       0.00511763
Zn       1.37991000       6.32087000      -5.37251000       0.08606239       0.10918660       0.38000104
Zn       4.62574000       6.42275000      -5.24118000      -0.30697234      -0.46550016      -0.58963855
Zn       3.22612000       7.34529000      -2.94357000      -0.38620882       1.04453889       0.41489622
Zn       0.12174000       7.38688000      -2.81211000       0.09015744      -0.00417204       0.56833876
Zn       2.97307000       7.46364000      -7.98009000       0.91559072      -0.04990602      -0.22730137
Zn       6.23608000       7.18521000      -8.12381000       0.09547015       0.33728679       0.21572391
Zn       6.04349000       9.60268000      -0.18991000       0.43875956      -0.12899871       0.99472817
Zn       3.11652000       9.54368000      -0.17387000       0.94435286      -0.28729252       1.06486658
Zn       0.13455000       9.59414000      -5.43395000      -1.07667108       0.09415251       1.04131071
Zn       3.17023000       9.66893000      -5.42263000      -0.87737323      -0.66199108      -0.26606452
Zn       1.47522000      10.28907000      -2.70900000       0.93554568      -0.78023115      -1.08073313
Zn       4.70571000      10.12260000      -2.93721000      -0.76529134      -0.07565663       0.11396655
Zn       1.53447000      10.45400000      -8.26015000      -0.04771314      -0.54028623      -0.93396633
Zn       4.72098000      10.38951000      -8.21096000       0.07048574      -0.78919466       0.18230691
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-278.71865675 magmom=0.0003471 free_energy=-278.71915236 stress="-0.007640346951191763 -0.0011842916725701357 0.0008231770348399283 -0.0011842916725701357 0.03196486500622392 -0.0009462558873459253 0.0008231770348399283 -0.0009462558873459253 0.009117239423145627" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00286791       0.04063178       0.69777809
O        4.70901000       0.37493000      -1.99708000       0.00039403       0.03878555       0.69877564
O        1.56967000       0.37493000      -7.23145000      -0.00154010       0.01770354       0.74528673
O        4.70901000       0.37493000      -7.23163000       0.00333035       0.02094384       0.74315163
O        3.13933000       1.37281000      -4.61426000      -0.01067961      -0.09790208       0.10999688
O        6.27867000       1.37281000      -4.61445000       0.00567609      -0.09516113       0.10473334
O        3.13933000       1.37281000      -9.84882000      -0.01127868      -0.19973644       0.10290579
O        6.27867000       1.37281000      -9.84900000       0.01905497      -0.19492186       0.10783352
O        0.00000000       3.36856000      -1.99680000       0.06146985      -0.27755896      -0.08714609
O        3.13934000       3.36856000      -1.99698000      -0.00807444      -0.26157786      -0.08717080
O        0.00000000       3.36856000      -7.23136000       0.10852199      -0.34310775       0.12349919
O        3.13934000       3.36856000      -7.23154000      -0.11458593      -0.35812115       0.11997084
O        1.56967000       4.36645000      -4.61417000      -0.08960052       0.83035897      -0.21545254
O        4.70900000       4.36645000      -4.61435000      -0.07714497       0.89743450      -0.01229330
O        1.56967000       4.36645000      -9.84873000       0.10233284       0.91122863      -0.22343844
O        4.70900000       4.36645000      -9.84891000       0.05898412       0.63436568      -0.25515203
O        1.61624000       6.38951000      -2.11403000       0.38513609      -0.50623143       0.09343612
O        4.78890000       6.39391000      -2.08635000      -0.57391875      -0.41692666      -0.80300016
O        1.53045000       6.36760000      -7.34724000       0.10359513      -0.65556173       0.47102902
O        4.69800000       6.30622000      -7.27522000      -0.97312531       0.17576398       0.27866398
O        3.05913000       7.56780000      -4.90529000      -0.55449934      -0.18756212       0.61667064
O        6.23293000       7.53565000      -4.80073000       0.12818090      -0.05413717       0.41619515
O        3.23866000       7.49283000      -9.89394000      -0.32902045       0.52756316       0.04087674
O        0.10070000       7.51588000      -9.97679000      -0.06188904       0.09278742       0.04414228
O        0.10011000       9.27039000      -2.06014000      -1.73865017      -0.18332331       0.52047957
O        3.22549000       9.34697000      -2.08662000      -0.94790717      -0.57602623       0.74354597
O        6.19347000       9.60518000      -7.36768000       2.50400641      -0.69544309       0.95514275
O        3.17984000       9.55057000      -7.42505000      -1.14964596      -0.45873404       0.20377606
O        1.56986000      10.64344000      -4.56581000       0.47331007      -0.57322345      -0.95146413
O        4.67286000      10.62071000      -4.71184000       1.06362906      -0.22899736      -0.64837710
O        1.51164000      10.49123000     -10.00319000      -0.39314058       0.03778464      -1.32704584
O        4.65747000      10.81764000      -9.96904000      -0.49372121      -1.02902681      -0.34047940
Zn       1.56967000       0.37493000      -0.00603000       0.00099281       1.00734444      -1.37043512
Zn       4.70901000       0.37493000      -0.00622000      -0.00127151       1.01863518      -1.37306924
Zn       1.56967000       0.37493000      -5.24059000       0.00074154       0.98218148      -1.41260428
Zn       4.70901000       0.37493000      -5.24077000       0.00014801       0.98953067      -1.40963182
Zn       3.13933000       1.37281000      -2.62340000       0.00406944      -0.23641474       0.68231252
Zn       6.27867000       1.37281000      -2.62359000      -0.00167336      -0.22414961       0.68595941
Zn       3.13933000       1.37281000      -7.85796000      -0.00264794      -0.18574704       0.64205293
Zn       6.27867000       1.37281000      -7.85814000       0.00287873      -0.20437595       0.63717553
Zn       0.00000000       3.36856000      -0.00594000      -0.16156353      -0.17574411      -0.08541017
Zn       3.13934000       3.36856000      -0.00613000       0.16605827      -0.21749878      -0.05540459
Zn       0.00000000       3.36856000      -5.24050000      -0.14691839      -0.47353720      -0.26602480
Zn       3.13934000       3.36856000      -5.24068000       0.12949057      -0.42187834      -0.29514137
Zn       1.56967000       4.36645000      -2.62331000      -0.00743755       0.36466724       0.19355814
Zn       4.70900000       4.36645000      -2.62350000       0.05262364       0.28991261       0.10363218
Zn       1.56967000       4.36645000      -7.85787000       0.11124164       0.09255956      -0.18695399
Zn       4.70900000       4.36645000      -7.85805000      -0.13175684       0.37351025      -0.17519277
Zn       1.72061000       6.44419000      -0.09907000      -0.56053487      -0.45452997      -0.14068257
Zn       4.77520000       6.59260000      -0.18587000       0.20770135      -0.73863025       0.63381618
Zn       1.39758000       6.29530000      -5.34287000       0.54627491       0.35372517       0.13993410
Zn       4.60891000       6.46877000      -5.20999000       0.50306171      -0.64741871      -0.93114332
Zn       3.18717000       7.32688000      -2.91568000      -0.18148355       0.55531632       0.40087268
Zn       0.06141000       7.37307000      -2.79924000       0.12198035       0.30911366      -0.10018689
Zn       2.94714000       7.49245000      -7.93520000       1.43656388       0.18506583       0.32632077
Zn       6.20179000       7.10883000      -8.08069000      -0.30017659       0.84930773      -0.20390733
Zn       6.07064000       9.63809000      -0.11070000       0.68676817      -0.09324481      -0.05113825
Zn       3.08836000       9.52955000      -0.02034000       0.69552931       0.16504329      -0.65234587
Zn       0.11355000       9.68465000      -5.41870000      -0.54382114       0.15278530       0.36747064
Zn       3.20416000       9.68245000      -5.45813000      -0.94269355      -0.01669589       0.52538225
Zn       1.50241000      10.21264000      -2.76724000       1.51307197      -0.05292465      -0.42883292
Zn       4.68772000      10.05588000      -2.98130000       0.76363026      -0.05809932       0.39270843
Zn       1.56401000      10.43786000      -8.21105000      -0.30928492      -0.99454780       1.45844862
Zn       4.77647000      10.34059000      -8.15442000      -1.14363038       0.67466739      -1.03840919
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-278.90839563 magmom=-5.4e-06 free_energy=-278.91039216 stress="-0.005310585873954104 0.000501347697608346 0.0004141726332697714 0.000501347697608346 0.02996398308198307 -0.0038019262364210877 0.0004141726332697714 -0.0038019262364210877 0.010914130160798811" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00188395       0.00463493       0.70333965
O        4.70901000       0.37493000      -1.99708000      -0.00108664       0.00712417       0.70341388
O        1.56967000       0.37493000      -7.23145000      -0.01007787       0.02673507       0.74160302
O        4.70901000       0.37493000      -7.23163000       0.00918959       0.02478333       0.73862313
O        3.13933000       1.37281000      -4.61426000      -0.01200820      -0.12184261       0.09693112
O        6.27867000       1.37281000      -4.61445000       0.00983829      -0.09818127       0.08440962
O        3.13933000       1.37281000      -9.84882000      -0.00663532      -0.21484951       0.11715140
O        6.27867000       1.37281000      -9.84900000       0.01081734      -0.20000033       0.12848296
O        0.00000000       3.36856000      -1.99680000       0.05410030      -0.43128800      -0.08200399
O        3.13934000       3.36856000      -1.99698000      -0.03911475      -0.38966147      -0.07807006
O        0.00000000       3.36856000      -7.23136000       0.06765415      -0.22813538       0.11818988
O        3.13934000       3.36856000      -7.23154000      -0.16426029      -0.38781582       0.12579743
O        1.56967000       4.36645000      -4.61417000       0.00535052       0.76244614      -0.14697764
O        4.70900000       4.36645000      -4.61435000      -0.06645742       0.87563269      -0.10455093
O        1.56967000       4.36645000      -9.84873000       0.09667221       0.93737583       0.00246666
O        4.70900000       4.36645000      -9.84891000       0.00670304       0.77292182      -0.09519367
O        1.55800000       6.31682000      -2.02353000       0.50193664       0.21472014      -0.62767644
O        4.75018000       6.28270000      -2.09388000      -0.56673543       0.79024606      -0.06974069
O        1.51778000       6.45576000      -7.24577000      -0.23356715      -1.08796443      -0.45791765
O        4.52025000       6.28945000      -7.21583000       0.59657243       0.44576616      -0.44279468
O        3.06663000       7.64882000      -4.84368000       0.12522542      -0.51211169       0.58393254
O        0.07407000       7.50320000      -4.78567000      -1.20469336       0.23939764       0.72314779
O        3.13674000       7.56645000      -9.76461000       0.41084594       0.02388197      -1.38694189
O        0.03670000       7.49674000      -9.93365000      -0.02574551       0.25968409      -0.00698401
O        6.27073000       9.20717000      -2.00809000      -0.21624888       0.91096955      -0.39458478
O        3.11013000       9.25144000      -2.04879000       0.71955543       0.11441577       0.26189049
O        0.10718000       9.48197000      -7.31558000      -0.96348788       0.13456180      -0.28190191
O        3.14623000       9.46396000      -7.40786000       0.24969891       0.51360759       0.17657457
O        1.63480000      10.62875000      -4.61690000       0.52046276      -0.25012017      -0.42344114
O        4.88369000      10.66158000      -4.83679000      -2.35185664      -0.18474817       1.52661586
O        1.43548000      10.65625000     -10.02266000       0.71246880      -0.59136556       0.39887816
O        4.56703000      10.62879000      -9.94555000       0.33396573       0.21120110      -0.22363421
Zn       1.56967000       0.37493000      -0.00603000       0.00301164       1.01535862      -1.38080520
Zn       4.70901000       0.37493000      -0.00622000      -0.00428861       1.02340842      -1.38242578
Zn       1.56967000       0.37493000      -5.24059000       0.00431946       0.99037520      -1.39793743
Zn       4.70901000       0.37493000      -5.24077000      -0.00440665       0.99929265      -1.39491864
Zn       3.13933000       1.37281000      -2.62340000       0.00245043      -0.17642850       0.70293136
Zn       6.27867000       1.37281000      -2.62359000      -0.00220355      -0.16014143       0.71131781
Zn       3.13933000       1.37281000      -7.85796000      -0.00700860      -0.17632244       0.63020556
Zn       6.27867000       1.37281000      -7.85814000       0.00338396      -0.23237171       0.61326460
Zn       0.00000000       3.36856000      -0.00594000      -0.10361105      -0.12076209      -0.15431533
Zn       3.13934000       3.36856000      -0.00613000       0.10471119      -0.18148359      -0.10609877
Zn       0.00000000       3.36856000      -5.24050000      -0.17457123      -0.44908843      -0.21110331
Zn       3.13934000       3.36856000      -5.24068000       0.15871300      -0.41692167      -0.27350407
Zn       1.56967000       4.36645000      -2.62331000      -0.03063860       0.17330710       0.27924347
Zn       4.70900000       4.36645000      -2.62350000       0.03151049      -0.10997380       0.06131994
Zn       1.56967000       4.36645000      -7.85787000       0.14524834       0.36523978      -0.17764544
Zn       4.70900000       4.36645000      -7.85805000      -0.20697417       0.24663059      -0.19730147
Zn       1.70665000       6.50838000      -0.09377000      -0.72931590      -0.70971201       0.20742376
Zn       4.71157000       6.62963000      -0.14525000      -0.08124148      -0.89491106       0.07001379
Zn       1.44248000       6.28851000      -5.31052000       0.74968870      -0.00371994       0.22366735
Zn       4.61746000       6.47459000      -5.22923000       0.49638290      -0.25031094      -0.25108645
Zn       3.14512000       7.34113000      -2.87267000      -0.23571238      -0.13033111       0.43166363
Zn       0.01947000       7.37182000      -2.79063000       0.17059177      -0.35552456       0.01079235
Zn       2.99555000       7.51985000      -7.87525000       0.55629255      -0.47526876       1.04495438
Zn       6.16026000       7.08644000      -8.05000000      -0.38692980       0.46193565       0.54123652
Zn       6.12846000       9.65918000      -0.04554000       0.60209034      -0.45768979      -0.40110676
Zn       3.09816000       9.52195000     -10.39453000      -1.08303568       0.03957950      -0.92884147
Zn       0.07810000       9.75735000      -5.38690000       1.33925663      -1.14884410      -0.37779111
Zn       3.18454000       9.68937000      -5.46228000       0.03032309       0.14749378       0.85561680
Zn       1.58826000      10.13767000      -2.83309000      -0.36130565      -0.51143288       0.22949812
Zn       4.70334000       9.99422000      -2.99364000      -0.01104215      -0.03257730      -0.30096265
Zn       1.57281000      10.37593000      -8.12496000      -0.00978138      -0.27295326      -0.88131845
Zn       4.78643000      10.31396000      -8.13809000       0.46312627      -0.76787337       0.79497842
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.06217868 magmom=-2.59e-05 free_energy=-279.0641205 stress="-0.007696929027613982 0.0009852081346760843 -0.0010445854085452402 0.0009852081346760843 0.027836807023017576 -0.002294785925764022 -0.0010445854085452402 -0.002294785925764022 0.009585039177723097" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00571342       0.00134074       0.70823951
O        4.70901000       0.37493000      -1.99708000       0.00444013       0.00065951       0.70854204
O        1.56967000       0.37493000      -7.23145000      -0.00847446       0.02379586       0.73755314
O        4.70901000       0.37493000      -7.23163000       0.00602840       0.02104095       0.73959527
O        3.13933000       1.37281000      -4.61426000      -0.01455814      -0.11990334       0.08951895
O        6.27867000       1.37281000      -4.61445000       0.01232374      -0.09953481       0.08615002
O        3.13933000       1.37281000      -9.84882000      -0.00239639      -0.21287454       0.12533158
O        6.27867000       1.37281000      -9.84900000       0.00319039      -0.18798248       0.12946881
O        0.00000000       3.36856000      -1.99680000      -0.00972013      -0.40957162      -0.07439384
O        3.13934000       3.36856000      -1.99698000      -0.02754350      -0.47680615      -0.05559966
O        0.00000000       3.36856000      -7.23136000      -0.09825086      -0.26536881       0.10403491
O        3.13934000       3.36856000      -7.23154000      -0.04035071      -0.36077802       0.11206303
O        1.56967000       4.36645000      -4.61417000       0.00087185       0.63952734      -0.09274458
O        4.70900000       4.36645000      -4.61435000      -0.03316759       0.87279994      -0.24867918
O        1.56967000       4.36645000      -9.84873000       0.05420863       0.90430967      -0.06811459
O        4.70900000       4.36645000      -9.84891000      -0.01296072       0.90265497       0.01367166
O        1.60047000       6.28831000      -2.05440000      -0.70990097       0.35502310       0.10207610
O        4.60481000       6.32330000      -2.12241000       0.85905414       0.06092395       0.66075293
O        1.46622000       6.30691000      -7.23845000       0.23425082       0.35528011      -0.34737867
O        4.47727000       6.35425000      -7.23860000       0.84005478      -0.49129286       0.06546204
O        3.08156000       7.60809000      -4.69057000      -0.11866708      -0.45104064      -1.11706977
O        6.24020000       7.50693000      -4.65397000       0.23600996      -0.10188700      -1.01065517
O        3.11505000       7.62709000      -9.87817000      -0.08048968      -0.80166824       0.86677751
O        6.25470000       7.52948000      -9.89485000       0.23878856      -0.08113341      -0.08855768
O        6.13434000       9.31153000      -2.01328000       1.85471150      -0.20421421       0.11431572
O        3.11641000       9.19100000      -1.95408000       0.05746639       0.67665106      -0.40231511
O        0.12947000       9.36951000      -7.28378000      -1.18501983       0.19803350      -0.05772864
O        3.14862000       9.46770000      -7.35251000       0.49843682       0.06457829      -0.00700157
O        1.73918000      10.57787000      -4.73878000      -1.90635631       0.48498983       1.39355058
O        4.70042000      10.62070000      -4.69531000       0.74077381      -0.07962301      -0.91718383
O        1.50099000      10.68405000      -9.98998000       0.11434525      -0.46286247       0.83304521
O        4.58323000      10.50175000      -9.94779000       0.74044165       0.58234426       0.75562262
Zn       1.56967000       0.37493000      -0.00603000       0.00376231       1.01593399      -1.38646805
Zn       4.70901000       0.37493000      -0.00622000      -0.00614761       1.01850871      -1.38718268
Zn       1.56967000       0.37493000      -5.24059000       0.00402544       0.99335380      -1.39017273
Zn       4.70901000       0.37493000      -5.24077000      -0.00536298       1.00171615      -1.39336798
Zn       3.13933000       1.37281000      -2.62340000       0.00234827      -0.14703186       0.71448588
Zn       6.27867000       1.37281000      -2.62359000      -0.00467895      -0.16721331       0.70959185
Zn       3.13933000       1.37281000      -7.85796000       0.00063977      -0.18808159       0.63017000
Zn       6.27867000       1.37281000      -7.85814000      -0.00658870      -0.23077488       0.61827127
Zn       0.00000000       3.36856000      -0.00594000      -0.02637176      -0.13512123      -0.16321008
Zn       3.13934000       3.36856000      -0.00613000       0.02331625      -0.18154673      -0.16122587
Zn       0.00000000       3.36856000      -5.24050000      -0.15147322      -0.43921408      -0.20402661
Zn       3.13934000       3.36856000      -5.24068000       0.14645564      -0.43628812      -0.24310987
Zn       1.56967000       4.36645000      -2.62331000       0.01524673       0.05449699       0.26628194
Zn       4.70900000       4.36645000      -2.62350000      -0.03100925       0.21788446       0.13279073
Zn       1.56967000       4.36645000      -7.85787000       0.12561665       0.16045544      -0.22819872
Zn       4.70900000       4.36645000      -7.85805000      -0.22039873       0.05156611      -0.21821645
Zn       1.65073000       6.52768000      -0.08073000      -0.70218464      -0.71843311       0.06215577
Zn       4.65008000       6.61312000      -0.10282000       0.21893942      -0.83511853      -0.49133265
Zn       1.52262000       6.29034000      -5.26582000      -0.04691997       0.63255870       0.32340985
Zn       4.65290000       6.46393000      -5.26148000       0.03309368      -0.27175701       0.42513775
Zn       3.09299000       7.35069000      -2.80513000      -0.10299803       0.00014877       0.66839006
Zn       6.26698000       7.35457000      -2.77485000      -0.05230778      -0.35240767       1.24952727
Zn       3.07072000       7.52397000      -7.77378000      -0.96552299      -0.33164155      -0.60957215
Zn       6.10299000       7.09613000      -7.99602000       0.66672354       0.63721447       0.13706173
Zn       6.21606000       9.65440000      -0.00835000       0.18461656      -0.40509288      -0.65739000
Zn       3.04888000       9.51709000     -10.36247000      -0.63680301       0.17577798      -1.18965876
Zn       0.09546000       9.77603000      -5.36864000      -0.39028058      -0.32231877       0.27208634
Zn       3.17380000       9.69451000      -5.42331000       1.04116929      -1.17841631      -0.03010333
Zn       1.65693000      10.03927000      -2.88348000      -0.59298954      -0.30341242       0.05375058
Zn       4.71461000       9.93654000      -3.01668000      -0.96667928      -0.06511094       0.94279459
Zn       1.57959000      10.30102000      -8.08484000      -0.11470689       0.05855494      -1.23509412
Zn       4.81123000      10.25366000      -8.09409000       0.31564334      -0.64660098      -0.07592490
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-278.97606295 magmom=0.0003579 free_energy=-278.97708749 stress="-0.010581511388884699 -0.0002998895713258432 -0.0013840847327385992 -0.0002998895713258432 0.027160075989794398 -0.00011417636334542125 -0.0013840847327385992 -0.00011417636334542125 0.005513149134325454" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00097704       0.03324880       0.70247318
O        4.70901000       0.37493000      -1.99708000      -0.00022033       0.03801092       0.70201192
O        1.56967000       0.37493000      -7.23145000      -0.00431113       0.02046244       0.74063995
O        4.70901000       0.37493000      -7.23163000       0.00271962       0.00353806       0.74424185
O        3.13933000       1.37281000      -4.61426000      -0.01135449      -0.10911964       0.11394660
O        6.27867000       1.37281000      -4.61445000       0.01043275      -0.09903633       0.11212465
O        3.13933000       1.37281000      -9.84882000      -0.00052097      -0.19130950       0.09790657
O        6.27867000       1.37281000      -9.84900000      -0.00117522      -0.18620596       0.10020548
O        0.00000000       3.36856000      -1.99680000      -0.04123403      -0.27215890      -0.08339698
O        3.13934000       3.36856000      -1.99698000      -0.02238480      -0.27232894      -0.07695085
O        0.00000000       3.36856000      -7.23136000      -0.13006764      -0.41912894       0.11298557
O        3.13934000       3.36856000      -7.23154000       0.01651058      -0.43937741       0.11848660
O        1.56967000       4.36645000      -4.61417000      -0.00177366       0.64746299       0.02104419
O        4.70900000       4.36645000      -4.61435000      -0.03340729       0.83991902      -0.04549373
O        1.56967000       4.36645000      -9.84873000      -0.01583656       0.81440082      -0.31146655
O        4.70900000       4.36645000      -9.84891000      -0.03694153       0.88122851      -0.09170096
O        1.50772000       6.32887000      -2.07603000       0.00076871      -0.24924250       0.47135631
O        4.61310000       6.39795000      -2.02133000       0.21070077      -0.51625287      -0.28123489
O        1.46316000       6.22600000      -7.30193000       0.47117305       1.33191800       0.66548151
O        4.58397000       6.31801000      -7.25073000      -0.81376372      -0.63019283       0.40257615
O        3.07745000       7.46391000      -4.71941000       0.19121247       0.60133042       0.27059939
O        6.15888000       7.49926000      -4.67204000       1.12693755       0.12666381       0.23605787
O        3.07850000       7.53939000      -9.84414000      -0.19531973       0.10267098       0.64409346
O        6.23546000       7.54713000      -9.87365000      -0.01286434      -0.26789841      -0.16395558
O        0.06750000       9.40850000      -2.02674000      -0.47060973      -0.66061839       0.11058152
O        3.16583000       9.26149000      -1.92649000       0.15459468      -0.19838215      -0.06489542
O        6.21339000       9.27415000      -7.24082000       2.13868655      -0.37473930       0.71893734
O        3.22481000       9.48816000      -7.28434000      -1.23639706      -0.58428428      -0.01020018
O        1.55362000      10.59682000      -4.62116000       1.20317234       0.14593823      -0.47238091
O        4.60469000      10.58168000      -4.67155000       1.61503152       0.17836431      -0.10828681
O        1.59595000      10.62981000      -9.80784000      -0.70510300       0.68877514      -1.57507164
O        4.74724000      10.49626000      -9.82361000      -0.95255596      -0.15138024      -0.99127631
Zn       1.56967000       0.37493000      -0.00603000       0.00104614       1.01540856      -1.37043467
Zn       4.70901000       0.37493000      -0.00622000      -0.00167825       1.01421786      -1.37043645
Zn       1.56967000       0.37493000      -5.24059000       0.00133834       0.98807225      -1.41061136
Zn       4.70901000       0.37493000      -5.24077000      -0.00254428       0.99487936      -1.41483284
Zn       3.13933000       1.37281000      -2.62340000       0.00210125      -0.22322703       0.67712372
Zn       6.27867000       1.37281000      -2.62359000      -0.00458059      -0.22635081       0.67725586
Zn       3.13933000       1.37281000      -7.85796000       0.00385982      -0.16171511       0.65622632
Zn       6.27867000       1.37281000      -7.85814000      -0.00786136      -0.17878188       0.65084506
Zn       0.00000000       3.36856000      -0.00594000       0.01004097      -0.18053556      -0.08501186
Zn       3.13934000       3.36856000      -0.00613000      -0.01618460      -0.20591820      -0.07517317
Zn       0.00000000       3.36856000      -5.24050000      -0.09118638      -0.41646565      -0.29086691
Zn       3.13934000       3.36856000      -5.24068000       0.09988082      -0.45066013      -0.30275885
Zn       1.56967000       4.36645000      -2.62331000      -0.00739855       0.01809343       0.17260215
Zn       4.70900000       4.36645000      -2.62350000      -0.03994332       0.34438959       0.10799260
Zn       1.56967000       4.36645000      -7.85787000       0.11761398      -0.16656700      -0.26017098
Zn       4.70900000       4.36645000      -7.85805000      -0.14569170      -0.06635744      -0.19190991
Zn       1.54584000       6.50491000      -0.05964000      -0.30684319      -0.65867122       0.38148098
Zn       4.59549000       6.54332000      -0.07901000       0.53987888      -0.52054483       0.45750682
Zn       1.60939000       6.32457000      -5.20085000      -1.15783310      -0.14134528      -0.59748737
Zn       4.69598000       6.43250000      -5.27604000      -0.13717740      -0.73276939       0.34253073
Zn       3.03083000       7.36155000      -2.69686000       0.41996778      -0.02703383      -0.17877174
Zn       6.22930000       7.31783000      -2.69689000      -0.27515367       0.51336689      -0.12326429
Zn       3.10435000       7.50354000      -7.68875000      -0.96534189      -0.52982455      -0.84492425
Zn       6.08371000       7.14957000      -7.92927000       1.77218964       1.02816864      -0.48446100
Zn       0.04604000       9.62304000      -0.00634000      -0.48084275      -0.30034781      -0.61552728
Zn       2.96507000       9.51381000     -10.39701000       2.06289024      -0.23778986      -0.46334620
Zn       0.09783000       9.76411000      -5.34167000      -1.60597491      -0.83519766      -0.24191621
Zn       3.19523000       9.64215000      -5.37299000      -1.29713963      -0.48692324       0.20895148
Zn       1.69598000       9.91118000      -2.93225000      -0.45128217       0.30268772       0.56480306
Zn       4.68519000       9.86590000      -2.98610000       0.66348873       0.16041018       1.09944545
Zn       1.58065000      10.21342000      -8.09596000      -0.39004169      -1.05245325       2.18560261
Zn       4.85382000      10.15184000      -8.04793000      -0.76471954       0.58750939      -0.66990079
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.22072548 magmom=0.000921 free_energy=-279.22150911 stress="-0.008329845634207371 4.675958881648912e-05 0.0010956176661244164 4.675958881648912e-05 0.027305930727010146 -0.0014512274550848323 0.0010956176661244164 -0.0014512274550848323 0.008895654577011289" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00309353       0.04382447       0.70665453
O        4.70901000       0.37493000      -1.99708000      -0.00227130       0.04522754       0.70635786
O        1.56967000       0.37493000      -7.23145000      -0.00573551       0.01385905       0.73977085
O        4.70901000       0.37493000      -7.23163000       0.00477695       0.02606441       0.73795370
O        3.13933000       1.37281000      -4.61426000      -0.00221256      -0.10523910       0.12356662
O        6.27867000       1.37281000      -4.61445000       0.00639404      -0.09204162       0.11576656
O        3.13933000       1.37281000      -9.84882000      -0.00133593      -0.16171359       0.08783165
O        6.27867000       1.37281000      -9.84900000      -0.00369538      -0.15949747       0.09540542
O        0.00000000       3.36856000      -1.99680000      -0.04108552      -0.30605510      -0.05031890
O        3.13934000       3.36856000      -1.99698000      -0.03426980      -0.23977286      -0.05018208
O        0.00000000       3.36856000      -7.23136000       0.03368573      -0.38230041       0.08743151
O        3.13934000       3.36856000      -7.23154000      -0.10678599      -0.52899073       0.10203442
O        1.56967000       4.36645000      -4.61417000       0.04829126       0.66231696       0.08359580
O        4.70900000       4.36645000      -4.61435000       0.01716803       0.67765936       0.14099375
O        1.56967000       4.36645000      -9.84873000      -0.11902801       0.73862297      -0.13444471
O        4.70900000       4.36645000      -9.84891000      -0.04997261       0.74699386      -0.15785836
O        1.42717000       6.31894000      -1.99848000       0.96134179      -0.28494525       0.01592607
O        4.65905000       6.35950000      -1.96221000      -0.98418257      -0.34821038      -0.49469998
O        1.54429000       6.38079000      -7.23855000      -0.61589808      -0.81774727       0.42716296
O        4.58967000       6.18518000      -7.19780000       0.35076867       1.14892979      -0.29997216
O        3.13303000       7.44741000      -4.70892000       0.51590967       0.73629107       1.04597638
O        0.01069000       7.49758000      -4.66706000      -0.10869611      -0.31954651       0.66011080
O        3.00872000       7.44838000      -9.68163000       0.19328677       0.21531612      -0.87012190
O        6.20396000       7.51262000      -9.87742000      -0.48514565      -0.01045299       0.24648203
O        0.19205000       9.34560000      -1.98730000      -1.58759036      -0.79422746      -0.10875375
O        3.22825000       9.29071000      -1.90936000      -0.49726707      -0.82964202       0.13697340
O        0.07581000       9.14575000      -7.12724000      -0.32653248       0.51458776      -1.13801960
O        3.11536000       9.40177000      -7.22342000       1.10323876      -0.09612919      -0.03242104
O        1.55012000      10.64086000      -4.57799000       1.00374074      -0.65771890      -0.82414414
O        4.78579000      10.55814000      -4.69510000      -1.49551848      -0.51241724       1.10942689
O        1.56789000      10.67437000      -9.83880000       0.09139194      -0.49707045       0.58771728
O        4.73659000      10.45213000      -9.85409000      -0.32072117      -0.72332741       0.02198315
Zn       1.56967000       0.37493000      -0.00603000      -0.00025559       1.00413221      -1.37434329
Zn       4.70901000       0.37493000      -0.00622000       0.00050082       1.00410280      -1.37535949
Zn       1.56967000       0.37493000      -5.24059000       0.00221076       0.98287323      -1.41936180
Zn       4.70901000       0.37493000      -5.24077000      -0.00253572       0.98643796      -1.41671407
Zn       3.13933000       1.37281000      -2.62340000       0.00090990      -0.24821443       0.66543373
Zn       6.27867000       1.37281000      -2.62359000      -0.00290802      -0.23197798       0.67333082
Zn       3.13933000       1.37281000      -7.85796000      -0.00598785      -0.15148718       0.67955598
Zn       6.27867000       1.37281000      -7.85814000       0.00438753      -0.18538919       0.66574757
Zn       0.00000000       3.36856000      -0.00594000      -0.00325002      -0.28489103      -0.11953268
Zn       3.13934000       3.36856000      -0.00613000      -0.00794693      -0.27732000      -0.09232366
Zn       0.00000000       3.36856000      -5.24050000      -0.04036787      -0.41802672      -0.29674108
Zn       3.13934000       3.36856000      -5.24068000       0.04722911      -0.44078700      -0.33294730
Zn       1.56967000       4.36645000      -2.62331000      -0.03922637       0.04517774       0.13104626
Zn       4.70900000       4.36645000      -2.62350000      -0.01128916       0.22934437       0.09608815
Zn       1.56967000       4.36645000      -7.85787000       0.09125522       0.58349972       0.05714455
Zn       4.70900000       4.36645000      -7.85805000      -0.07929262      -0.36235468      -0.23841774
Zn       1.42338000       6.44291000      -0.01645000       0.64261611      -0.59366074       0.69103249
Zn       4.56504000       6.44241000      -0.02971000      -0.00728032      -0.10668408       1.02754527
Zn       1.63406000       6.35447000      -5.16475000      -1.14502697      -0.30620766      -0.63373399
Zn       4.73742000       6.36571000      -5.26738000       0.35585218      -0.05924589       0.65744102
Zn       2.98806000       7.36853000      -2.59143000       0.60488203      -0.69907657      -0.43357672
Zn       6.17744000       7.30922000      -2.61958000       0.13423077       0.83539449      -0.90385654
Zn       3.08606000       7.45293000      -7.64882000       0.13094180      -0.47798650      -0.74486064
Zn       6.14963000       7.25384000      -7.88065000       0.37845003      -0.24946029      -0.01601846
Zn       0.13009000       9.57324000      -0.03866000      -1.12144078      -0.00283961       0.09535520
Zn       2.97958000       9.50349000     -10.45548000       1.33663436       0.08882354       0.92001446
Zn       0.02956000       9.70937000      -5.31505000       0.74747740      -0.75013147       0.56525117
Zn       3.16638000       9.56228000      -5.30548000      -0.20056085       0.49011291       0.69817220
Zn       1.71614000       9.79792000      -2.96119000      -0.23314987       0.91192411      -0.08555702
Zn       4.69068000       9.80528000      -2.90144000       1.79586166       1.01953471      -0.74475352
Zn       1.55871000      10.07688000      -8.02857000      -0.41687471       0.24863999      -0.76294975
Zn       4.86698000      10.06209000      -8.03174000      -0.50118929      -0.28690419      -0.45029614
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.63142054 magmom=0.0001564 free_energy=-279.63180851 stress="-0.007842441917374906 0.0007623762599844324 0.0007725590199799276 0.0007623762599844324 0.021546447271688963 -0.001258646121669834 0.0007725590199799276 -0.001258646121669834 0.007467618160615717" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00483708       0.01036786       0.72303133
O        4.70901000       0.37493000      -1.99708000       0.00383633       0.01076796       0.72333065
O        1.56967000       0.37493000      -7.23145000      -0.00243207       0.02805868       0.72910639
O        4.70901000       0.37493000      -7.23163000       0.00206692       0.03216441       0.72698666
O        3.13933000       1.37281000      -4.61426000       0.00635137      -0.10342244       0.08870946
O        6.27867000       1.37281000      -4.61445000       0.00092408      -0.09783310       0.09113985
O        3.13933000       1.37281000      -9.84882000      -0.00363736      -0.12884250       0.11987449
O        6.27867000       1.37281000      -9.84900000      -0.00634883      -0.12449226       0.11821371
O        0.00000000       3.36856000      -1.99680000      -0.05429357      -0.43211611       0.00636272
O        3.13934000       3.36856000      -1.99698000      -0.04957634      -0.52978765       0.01991153
O        0.00000000       3.36856000      -7.23136000       0.02258409      -0.32962429       0.04581720
O        3.13934000       3.36856000      -7.23154000      -0.07361739      -0.38473929       0.04714195
O        1.56967000       4.36645000      -4.61417000       0.09917263       0.58707378       0.05077561
O        4.70900000       4.36645000      -4.61435000       0.07039148       0.44993179      -0.00731277
O        1.56967000       4.36645000      -9.84873000      -0.17892645       0.55293281       0.21059091
O        4.70900000       4.36645000      -9.84891000      -0.05804580       0.49311612       0.06059494
O        1.50910000       6.25664000      -1.92179000      -0.72929501       0.06080033      -0.16420258
O        4.54875000       6.26096000      -1.99707000       0.66097296       0.12602806       0.42827682
O        1.51212000       6.38080000      -7.10054000      -0.11032154      -0.88580154      -0.55468185
O        4.64644000       6.26155000      -7.19622000       0.32668102       0.27467122       0.02194707
O        3.27214000       7.56237000      -4.51382000      -0.42034265      -0.77376938      -0.37410666
O        0.11296000       7.45270000      -4.54058000      -0.71403139       0.14706918      -0.22611928
O        2.97485000       7.41114000      -9.68796000      -0.10411835      -0.01033301      -0.44932277
O        6.10005000       7.47223000      -9.83780000       0.31829451      -0.06595066       0.14329526
O        0.02975000       9.15085000      -1.97527000       1.20813066       0.72195162       0.02372717
O        3.19957000       9.17572000      -1.89080000      -0.31325584       0.48838717      -0.36516316
O        0.14276000       9.12817000      -7.16328000      -1.60204995       0.71561672       0.72363335
O        3.19184000       9.31144000      -7.18326000       0.36817897       0.33855544      -0.11805905
O        1.71419000      10.56825000      -4.68254000      -1.82076331      -0.15336696       0.56442855
O        4.72950000      10.44932000      -4.53870000       0.04251452       0.19450935      -0.84842909
O        1.54737000      10.63051000      -9.80163000       0.25166336      -0.85952000       0.42024359
O        4.67591000      10.28911000      -9.89139000       1.00973016       0.12313667       0.52413225
Zn       1.56967000       0.37493000      -0.00603000       0.00033915       0.99260815      -1.41018760
Zn       4.70901000       0.37493000      -0.00622000       0.00005065       0.99239508      -1.41056406
Zn       1.56967000       0.37493000      -5.24059000       0.00187208       0.99000571      -1.39870960
Zn       4.70901000       0.37493000      -5.24077000      -0.00371478       0.98867127      -1.39642909
Zn       3.13933000       1.37281000      -2.62340000      -0.00275960      -0.15505009       0.71001058
Zn       6.27867000       1.37281000      -2.62359000      -0.00102809      -0.18022088       0.70314150
Zn       3.13933000       1.37281000      -7.85796000      -0.00478632      -0.20845426       0.66537524
Zn       6.27867000       1.37281000      -7.85814000       0.00295055      -0.21939456       0.66071968
Zn       0.00000000       3.36856000      -0.00594000      -0.00791989      -0.40674658      -0.26993617
Zn       3.13934000       3.36856000      -0.00613000      -0.01280407      -0.36311520      -0.29973816
Zn       0.00000000       3.36856000      -5.24050000       0.03325753      -0.45233645      -0.24563889
Zn       3.13934000       3.36856000      -5.24068000      -0.03313302      -0.43417074      -0.25000567
Zn       1.56967000       4.36645000      -2.62331000       0.02096704       0.15804136       0.19400347
Zn       4.70900000       4.36645000      -2.62350000      -0.05756635       0.15338297       0.20102290
Zn       1.56967000       4.36645000      -7.85787000       0.02796546       0.47434888       0.18416836
Zn       4.70900000       4.36645000      -7.85805000      -0.04331863       0.10870911       0.02258787
Zn       1.34625000       6.36029000     -10.41416000       0.72945754      -0.02544463       0.27833536
Zn       4.53950000       6.34827000     -10.40938000      -0.25383932       0.13286501      -0.07238832
Zn       1.60217000       6.36521000      -5.16185000       0.47578078       0.03634922       0.48683378
Zn       4.78708000       6.30329000      -5.22672000      -0.09327769       0.58347666       0.57415392
Zn       2.98216000       7.33905000      -2.52249000       0.45501288      -0.89727491      -0.48617473
Zn       6.13560000       7.33198000      -2.59136000       0.12990885      -1.49242513       0.04400489
Zn       3.07303000       7.38310000      -7.65561000       0.27969396      -0.27925636      -0.80726180
Zn       6.23136000       7.33276000      -7.84438000      -0.24957493      -1.16376280      -0.35611521
Zn       0.14727000       9.52742000      -0.06320000      -0.97723991      -0.04802108       0.44157401
Zn       3.05976000       9.49390000     -10.46392000      -0.24438087      -0.30574337       0.83796985
Zn       6.27320000       9.62202000      -5.26974000       0.69203902      -0.25948229       0.45637117
Zn       3.13154000       9.50669000      -5.21799000       1.15740498      -0.77052367      -0.54694820
Zn       1.71788000       9.74266000      -2.98513000      -0.80657084       0.57185320       0.28807377
Zn       4.77267000       9.79778000      -2.84985000      -0.37320175       0.31264038       0.59371459
Zn       1.53297000       9.96768000      -7.99653000       1.57347069       0.93641134      -1.35963477
Zn       4.84774000       9.97232000      -8.04438000      -0.56065526      -0.24587535      -0.53620290
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.96578542 magmom=4.29e-05 free_energy=-279.96596344 stress="-0.010471870530492765 0.0006430898170799224 -0.0007673312817323068 0.0006430898170799224 0.019728000227726205 0.00010674175230107066 -0.0007673312817323068 0.00010674175230107066 0.0027989718997152905" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00292847       0.00217118       0.73280153
O        4.70901000       0.37493000      -1.99708000      -0.00159570       0.00371888       0.73307793
O        1.56967000       0.37493000      -7.23145000       0.00341422       0.03607014       0.72044569
O        4.70901000       0.37493000      -7.23163000      -0.00521638       0.02648562       0.72233822
O        3.13933000       1.37281000      -4.61426000       0.00960229      -0.09783421       0.08197303
O        6.27867000       1.37281000      -4.61445000      -0.00323826      -0.10840479       0.08637451
O        3.13933000       1.37281000      -9.84882000      -0.00392116      -0.09752928       0.12475276
O        6.27867000       1.37281000      -9.84900000      -0.00899068      -0.09836705       0.11936682
O        0.00000000       3.36856000      -1.99680000      -0.08622733      -0.56305461       0.05090217
O        3.13934000       3.36856000      -1.99698000      -0.04755777      -0.59407608       0.05509639
O        0.00000000       3.36856000      -7.23136000      -0.09941745      -0.43332527       0.01311371
O        3.13934000       3.36856000      -7.23154000       0.05895701      -0.33633438       0.00395347
O        1.56967000       4.36645000      -4.61417000       0.09059710       0.48961258       0.09434992
O        4.70900000       4.36645000      -4.61435000       0.06579879       0.27134181       0.00097227
O        1.56967000       4.36645000      -9.84873000      -0.12704673       0.12674474       0.30867112
O        4.70900000       4.36645000      -9.84891000      -0.07532731       0.13767701       0.29251697
O        1.45603000       6.22026000      -1.89177000      -0.31473205       0.23173979      -0.11399714
O        4.56645000       6.20635000      -1.94405000       0.40940450       0.35111161       0.49160658
O        1.46251000       6.21081000      -7.08838000       0.70374002       0.64283018      -0.42945374
O        4.74033000       6.37908000      -7.18585000      -0.65635874      -0.88899254       0.31969800
O        3.30110000       7.51229000      -4.42599000      -0.72934606      -0.86888529      -0.95002491
O        0.06472000       7.43304000      -4.48582000      -0.09714229       0.03140511      -0.63825261
O        2.93590000       7.38341000      -9.78200000       0.10238165      -0.01993251       0.44692169
O        6.07269000       7.42583000      -9.77960000       0.42739759      -0.13619319      -0.23029984
O        0.09797000       9.12350000      -1.96441000       0.32917617       0.46635189       0.15116436
O        3.12173000       9.16667000      -1.92336000       0.69201529       0.42345798       0.30571183
O        6.24184000       9.25039000      -7.10584000       1.45287835      -0.32800078      -0.15512629
O        3.29249000       9.28054000      -7.15505000      -1.71334344      -0.37214491       0.16244952
O        1.55435000      10.45416000      -4.68829000       0.43584417       0.04471045       0.18349024
O        4.65877000      10.39661000      -4.52701000       0.59560891       0.16278249       0.00321293
O        1.58441000      10.44100000      -9.72690000       0.14179272       0.18311967      -1.31995375
O        4.78811000      10.17797000      -9.85654000      -0.52547351       0.83414831      -0.74183092
Zn       1.56967000       0.37493000      -0.00603000      -0.00210327       0.98317613      -1.42801896
Zn       4.70901000       0.37493000      -0.00622000       0.00147187       0.98130751      -1.42716082
Zn       1.56967000       0.37493000      -5.24059000      -0.00265072       0.99229819      -1.39419243
Zn       4.70901000       0.37493000      -5.24077000      -0.00021968       0.98696897      -1.39663059
Zn       3.13933000       1.37281000      -2.62340000      -0.00451936      -0.14338523       0.71618196
Zn       6.27867000       1.37281000      -2.62359000      -0.00118965      -0.15177701       0.71230195
Zn       3.13933000       1.37281000      -7.85796000       0.00331894      -0.23210889       0.67261693
Zn       6.27867000       1.37281000      -7.85814000      -0.00580374      -0.20667764       0.68061124
Zn       0.00000000       3.36856000      -0.00594000       0.01509800      -0.49996163      -0.37210096
Zn       3.13934000       3.36856000      -0.00613000      -0.04752134      -0.47024445      -0.38873978
Zn       0.00000000       3.36856000      -5.24050000       0.09454565      -0.46206797      -0.26049003
Zn       3.13934000       3.36856000      -5.24068000      -0.09135350      -0.42185212      -0.22907391
Zn       1.56967000       4.36645000      -2.62331000      -0.00651106       0.13881302       0.19178553
Zn       4.70900000       4.36645000      -2.62350000      -0.01847230      -0.07114341       0.21122642
Zn       1.56967000       4.36645000      -7.85787000      -0.01529076      -0.00931996       0.16413890
Zn       4.70900000       4.36645000      -7.85805000       0.04798284       0.42714132       0.29419762
Zn       1.32066000       6.28978000     -10.34154000       0.41601843       0.39456143      -0.35618582
Zn       4.50701000       6.27927000     -10.33603000       0.00319216       0.59829723      -0.39391274
Zn       1.59449000       6.37583000      -5.13741000       0.51085085       0.03832730       0.50063763
Zn       4.82421000       6.28132000      -5.16510000      -0.39024343       0.68398819      -0.03562963
Zn       3.00017000       7.26698000      -2.48825000       0.05537212      -0.58060116       0.04317874
Zn       6.10913000       7.28043000      -2.56693000       0.29750758      -1.20119149       0.45553218
Zn       3.07717000       7.31085000      -7.70371000       0.00030525      -0.13977440      -0.54620792
Zn       0.01241000       7.34634000      -7.82952000       0.02424538      -0.16298523      -0.00990086
Zn       0.11323000       9.48335000      -0.06172000       0.21018725      -0.59728523       0.18912308
Zn       3.12079000       9.46973000     -10.42971000      -0.16160577      -0.57047220      -0.10733141
Zn       6.27842000       9.53158000      -5.20713000      -0.79432622      -0.34146075       0.23223849
Zn       3.15110000       9.42925000      -5.16895000       0.08265669      -0.24456276      -0.54719473
Zn       1.67834000       9.72885000      -2.99052000      -0.35244414       0.52701172       0.35557322
Zn       4.82970000       9.81234000      -2.78589000      -0.89725795       0.23750316       0.13460181
Zn       1.57534000       9.91310000      -8.01970000       0.42448888      -0.42701727       1.66634813
Zn       4.80431000       9.88859000      -8.08074000      -0.41647445       0.42209007       0.04645427
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.88930397 magmom=-1.99e-05 free_energy=-279.88941892 stress="-0.014993783518077413 9.831119612852114e-06 -0.00040762629507968916 9.831119612852114e-06 0.018839180598533924 -0.0006995701007298084 -0.00040762629507968916 -0.0006995701007298084 0.005141973901657871" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00461537       0.02906011       0.73225684
O        4.70901000       0.37493000      -1.99708000      -0.00831608       0.02816544       0.73286954
O        1.56967000       0.37493000      -7.23145000       0.00256351       0.03022440       0.71878363
O        4.70901000       0.37493000      -7.23163000      -0.00309809       0.01341393       0.71905633
O        3.13933000       1.37281000      -4.61426000       0.00871441      -0.10856812       0.10948675
O        6.27867000       1.37281000      -4.61445000      -0.00467935      -0.11829356       0.10571526
O        3.13933000       1.37281000      -9.84882000      -0.00500020      -0.07668586       0.09319896
O        6.27867000       1.37281000      -9.84900000      -0.00630937      -0.08606622       0.09678257
O        0.00000000       3.36856000      -1.99680000      -0.09329459      -0.53505751       0.06975320
O        3.13934000       3.36856000      -1.99698000      -0.04140988      -0.40120459       0.05652883
O        0.00000000       3.36856000      -7.23136000      -0.07136727      -0.52338065      -0.00237226
O        3.13934000       3.36856000      -7.23154000       0.06111321      -0.46546762      -0.00377038
O        1.56967000       4.36645000      -4.61417000      -0.02600275       0.41417748       0.16418520
O        4.70900000       4.36645000      -4.61435000       0.08238579       0.15926806       0.29587083
O        1.56967000       4.36645000      -9.84873000      -0.02910693      -0.29290600       0.21814760
O        4.70900000       4.36645000      -9.84891000      -0.06081504      -0.25123232       0.36255942
O        1.35465000       6.22741000      -1.88574000       1.25358613      -0.21809999       0.05486364
O        4.65325000       6.21762000      -1.79177000      -1.01391577      -0.23289492      -0.48843680
O        1.55205000       6.18401000      -7.16656000      -0.24684126       0.75324482       0.52263157
O        4.71938000       6.32221000      -7.12364000       0.12149223      -0.26180435      -0.34341407
O        3.17168000       7.28550000      -4.52207000       0.49019277       0.65864484       0.69570915
O        6.27051000       7.42678000      -4.54765000       0.46441696      -0.04555167       0.56265988
O        2.92682000       7.35100000      -9.78805000       0.36360368      -0.02581452       0.17118442
O        6.12998000       7.36030000      -9.76461000      -0.41528779       0.19016895      -0.02738062
O        0.21619000       9.19359000      -1.92188000      -1.55598849      -0.88212783      -0.36399350
O        3.18166000       9.24261000      -1.91742000       0.11980682      -0.82045332      -0.28622279
O        0.01602000       9.32288000      -7.08935000      -0.25555460      -0.66074791      -0.71136844
O        3.10702000       9.18374000      -7.11231000       1.59247599      -0.48645641       0.04565022
O        1.47782000      10.38785000      -4.64699000       1.55898598       0.10471900      -0.71902064
O        4.69588000      10.37977000      -4.54159000      -0.40697247      -0.35354866       0.59553381
O        1.63609000      10.28020000      -9.83871000      -0.54098985       0.44006562       1.11234373
O        4.80343000      10.25649000      -9.92123000      -0.45344649       0.37543168       0.51060731
Zn       1.56967000       0.37493000      -0.00603000      -0.00243078       0.97547494      -1.41589917
Zn       4.70901000       0.37493000      -0.00622000       0.00274517       0.97437898      -1.41564738
Zn       1.56967000       0.37493000      -5.24059000      -0.00580422       0.98712538      -1.41054355
Zn       4.70901000       0.37493000      -5.24077000       0.00407829       0.98103586      -1.41239454
Zn       3.13933000       1.37281000      -2.62340000      -0.00339641      -0.21809651       0.67583619
Zn       6.27867000       1.37281000      -2.62359000      -0.00161131      -0.18063304       0.68437118
Zn       3.13933000       1.37281000      -7.85796000       0.00405012      -0.19123757       0.70947372
Zn       6.27867000       1.37281000      -7.85814000      -0.00449681      -0.18342271       0.71189159
Zn       0.00000000       3.36856000      -0.00594000      -0.00705067      -0.55297004      -0.36044470
Zn       3.13934000       3.36856000      -0.00613000      -0.03510868      -0.55969482      -0.32011338
Zn       0.00000000       3.36856000      -5.24050000       0.09996194      -0.44304907      -0.29618631
Zn       3.13934000       3.36856000      -5.24068000      -0.08743655      -0.37961311      -0.29946982
Zn       1.56967000       4.36645000      -2.62331000      -0.06750788       0.03115017       0.12291973
Zn       4.70900000       4.36645000      -2.62350000       0.00217547      -0.05472431       0.22882432
Zn       1.56967000       4.36645000      -7.85787000      -0.01933893      -0.31243926       0.22680011
Zn       4.70900000       4.36645000      -7.85805000       0.05348746       0.42657213       0.46842793
Zn       1.32282000       6.24149000     -10.29051000       0.45847001       0.45808629      -0.66320319
Zn       4.47568000       6.24542000     -10.28427000       0.39268694       0.82479515       0.04346809
Zn       1.61392000       6.38459000      -5.08886000      -0.63264099      -0.71833008      -0.69891247
Zn       4.83628000       6.29486000      -5.10763000      -0.81908181      -0.11449945      -0.70103863
Zn       3.02317000       7.16551000      -2.45674000       0.00727787       0.39911081      -0.07786609
Zn       6.10214000       7.16754000      -2.52540000       0.54424816       1.05726497      -0.47632543
Zn       3.08396000       7.22980000      -7.78228000       0.44074686       0.02122415      -0.04463879
Zn       0.06555000       7.34069000      -7.81550000      -0.54122481      -0.21042108       0.44689462
Zn       0.08862000       9.40565000      -0.04659000       0.32395535      -0.52208256       0.57423991
Zn       3.17149000       9.41059000     -10.40247000       0.18487476      -0.71202532      -0.72179806
Zn       6.24017000       9.41779000      -5.13570000      -0.52260562      -0.28868017      -0.50703867
Zn       3.18476000       9.33421000      -5.15067000      -0.33561384       0.37046081       0.13480465
Zn       1.62749000       9.74650000      -2.97316000       1.12290011       0.52554186       0.75138485
Zn       4.83726000       9.83915000      -2.71143000      -0.23018392       0.31629827      -0.34111669
Zn       1.64188000       9.85109000      -7.98296000      -1.07424948       0.88591890      -0.93982999
Zn       4.73754000       9.82293000      -8.11336000      -0.13743238       0.05725809       0.52273080
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.8047784 magmom=9.24e-05 free_energy=-279.80492132 stress="-0.014281936568625283 0.0010375212934826017 -0.00020155533154562932 0.0010375212934826017 0.015241399564179687 -0.0004720053208755448 -0.00020155533154562932 -0.0004720053208755448 0.006287666870940775" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00150295       0.03350197       0.73857937
O        4.70901000       0.37493000      -1.99708000       0.00079743       0.03196393       0.73940859
O        1.56967000       0.37493000      -7.23145000       0.00322055       0.01327883       0.71725834
O        4.70901000       0.37493000      -7.23163000      -0.00013665       0.03220281       0.71587036
O        3.13933000       1.37281000      -4.61426000       0.00755807      -0.09383414       0.10913377
O        6.27867000       1.37281000      -4.61445000      -0.00089350      -0.12593648       0.11232802
O        3.13933000       1.37281000      -9.84882000      -0.00973968      -0.06697571       0.09354058
O        6.27867000       1.37281000      -9.84900000       0.00250883      -0.06275949       0.09079390
O        0.00000000       3.36856000      -1.99680000      -0.05680201      -0.47201957       0.08548386
O        3.13934000       3.36856000      -1.99698000      -0.05471708      -0.49758159       0.07562297
O        0.00000000       3.36856000      -7.23136000       0.09002077      -0.51835719      -0.01701727
O        3.13934000       3.36856000      -7.23154000      -0.08124770      -0.52468166      -0.01266216
O        1.56967000       4.36645000      -4.61417000      -0.09471373       0.23568398       0.17916892
O        4.70900000       4.36645000      -4.61435000       0.14076696       0.04295647       0.39919380
O        1.56967000       4.36645000      -9.84873000       0.00620684      -0.39599708       0.38291457
O        4.70900000       4.36645000      -9.84891000      -0.03683612      -0.38673138       0.34054506
O        1.47462000       6.20293000      -1.86669000      -0.60906181      -0.24077073       0.30044182
O        4.57554000       6.19277000      -1.73616000       0.79835107      -0.42310317      -0.63536878
O        1.58919000       6.29676000      -7.13700000      -0.56644445      -0.99028534       0.41773749
O        4.71128000       6.19677000      -7.11971000       0.45557438       0.57924449      -0.20088195
O        3.16325000       7.18926000      -4.47802000       0.54001644       0.91184037       0.68759292
O        0.00856000       7.39834000      -4.50395000       0.21990017      -0.48168964       0.44901508
O        2.98129000       7.32430000      -9.76442000      -0.52907157       0.35025392      -0.53884841
O        6.11945000       7.32944000      -9.76152000      -0.05948227       0.11541816       0.04637801
O        0.06882000       9.08891000      -1.95416000       1.00456650      -0.42143811       0.28863236
O        3.24787000       9.14544000      -1.94400000      -1.26283599      -0.58795080       0.28985389
O        0.03805000       9.24114000      -7.19312000      -0.81821786      -0.30730212       0.73728610
O        3.17618000       8.98750000      -7.07774000       0.44011122       0.53117427      -0.53528441
O        1.71341000      10.32571000      -4.71765000      -1.63342299      -0.47592505       0.56327527
O        4.68253000      10.29434000      -4.44548000       0.29568766       0.05051680      -0.56805688
O        1.60485000      10.19891000      -9.78251000       0.26845735       0.03574045      -0.19239155
O        4.71450000      10.42738000      -9.89894000       0.60440510      -0.94119595       0.37443700
Zn       1.56967000       0.37493000      -0.00603000       0.00270957       0.96740581      -1.41764528
Zn       4.70901000       0.37493000      -0.00622000       0.00062374       0.97187360      -1.41923372
Zn       1.56967000       0.37493000      -5.24059000      -0.00405956       0.98346230      -1.41220405
Zn       4.70901000       0.37493000      -5.24077000       0.00548075       0.98155483      -1.40859640
Zn       3.13933000       1.37281000      -2.62340000      -0.00132800      -0.19622210       0.68042915
Zn       6.27867000       1.37281000      -2.62359000      -0.00004661      -0.20425006       0.67228888
Zn       3.13933000       1.37281000      -7.85796000      -0.00228433      -0.19107107       0.71941737
Zn       6.27867000       1.37281000      -7.85814000       0.00545721      -0.18225660       0.72451583
Zn       0.00000000       3.36856000      -0.00594000      -0.10395782      -0.58521434      -0.35962649
Zn       3.13934000       3.36856000      -0.00613000       0.06515043      -0.59234821      -0.37186384
Zn       0.00000000       3.36856000      -5.24050000       0.04048638      -0.44193947      -0.29724066
Zn       3.13934000       3.36856000      -5.24068000      -0.03023725      -0.37464253      -0.29966415
Zn       1.56967000       4.36645000      -2.62331000       0.00330590      -0.21496581       0.07440127
Zn       4.70900000       4.36645000      -2.62350000      -0.05448651      -0.09406326       0.23648555
Zn       1.56967000       4.36645000      -7.85787000      -0.04167170       0.15354601       0.54944109
Zn       4.70900000       4.36645000      -7.85805000       0.08920774      -0.00071904       0.37909075
Zn       1.35150000       6.21874000     -10.27476000       0.19130430       0.76930539      -0.71749380
Zn       4.46759000       6.25357000     -10.22956000       1.01359948       0.10635035      -0.37392045
Zn       1.59586000       6.34987000      -5.07651000      -0.43641313      -0.60512148      -0.82284382
Zn       4.80178000       6.30626000      -5.08645000      -0.56375260      -0.33049243      -0.90538165
Zn       3.04969000       7.07925000      -2.42986000       0.13670035       1.38476937      -0.74180127
Zn       6.12524000       7.09228000      -2.49860000       0.26235653       0.60362330       0.03130372
Zn       3.12168000       7.14313000      -7.86886000       0.84804026       0.10972311       0.91122135
Zn       0.09145000       7.32217000      -7.77674000      -1.00515698      -0.24927915       0.16062884
Zn       0.07819000       9.29141000     -10.46850000      -0.61063058       0.29711697       0.40284086
Zn       3.22977000       9.30753000     -10.41275000      -0.50808891       0.16519351      -0.51918835
Zn       6.16998000       9.28170000      -5.08893000       1.08613605       1.02441971      -0.93174007
Zn       3.20411000       9.24521000      -5.12774000       0.28664311      -0.36727198      -0.08698167
Zn       1.62516000       9.79561000      -2.91340000       0.40723287       0.04653311       0.19396179
Zn       4.82670000       9.88909000      -2.65035000      -0.57852608       0.48147278      -0.24639520
Zn       1.66978000       9.82487000      -7.97504000       0.05269524       0.25611903       0.23647337
Zn       4.65517000       9.75861000      -8.12181000       0.38048717       0.37814710       0.12534041
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.14138511 magmom=0.0008555 free_energy=-279.14165949 stress="-0.008743578372155461 0.0011809547121310736 0.000657653635885585 0.0011809547121310736 0.009142273410959013 -0.0003531019381106176 0.000657653635885585 -0.0003531019381106176 0.004864135919115267" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00227009      -0.00151507       0.74470512
O        4.70901000       0.37493000      -1.99708000       0.00051561       0.00063457       0.74377379
O        1.56967000       0.37493000      -7.23145000       0.00793725       0.02195109       0.71617767
O        4.70901000       0.37493000      -7.23163000      -0.00510781       0.03215359       0.71570266
O        3.13933000       1.37281000      -4.61426000      -0.00011800      -0.10714031       0.07869719
O        6.27867000       1.37281000      -4.61445000       0.00471767      -0.11542526       0.08675303
O        3.13933000       1.37281000      -9.84882000      -0.00638482      -0.06819546       0.12049683
O        6.27867000       1.37281000      -9.84900000      -0.00198714      -0.06336350       0.11077038
O        0.00000000       3.36856000      -1.99680000      -0.00571841      -0.71665445       0.07422233
O        3.13934000       3.36856000      -1.99698000      -0.07483215      -0.75819126       0.06884986
O        0.00000000       3.36856000      -7.23136000       0.06989710      -0.55198581      -0.00216153
O        3.13934000       3.36856000      -7.23154000      -0.03875926      -0.43025481      -0.00873602
O        1.56967000       4.36645000      -4.61417000       0.07038266      -0.09357619       0.29965097
O        4.70900000       4.36645000      -4.61435000       0.06056156       0.01617420       0.15360645
O        1.56967000       4.36645000      -9.84873000      -0.01811993      -0.26769391       0.61532267
O        4.70900000       4.36645000      -9.84891000      -0.10519767      -0.25014671       0.43730053
O        1.52113000       6.12502000      -1.78547000      -0.40520277       0.22686284      -0.33120496
O        4.62654000       6.08673000      -1.79867000       0.28278872       0.56764960       0.65166641
O        1.53629000       6.23882000      -7.03672000       0.84710395      -0.23119023      -1.03854724
O        4.79114000       6.18307000      -7.15816000      -0.32464772       0.23849690       0.34937890
O        3.28808000       7.29596000      -4.30445000      -0.86748890      -0.52689277      -1.54189398
O        0.07390000       7.27734000      -4.37574000      -0.44829174      -0.04510446      -0.91757792
O        2.95016000       7.35380000      -9.82961000       0.14192258      -0.44290145       0.47467024
O        6.09422000       7.32111000      -9.74065000       0.43145157      -0.33519272       0.32817824
O        0.04017000       8.91742000      -1.93595000       0.14770165       1.59459825       0.43908828
O        3.09764000       8.94518000      -1.92311000       0.65900919       1.44195237       0.19974206
O        6.19625000       9.10228000      -7.16059000       1.08123737       0.88989495       0.50609226
O        3.35427000       8.85594000      -7.09939000      -2.02572045       0.39258265       0.57567621
O        1.65161000      10.15937000      -4.70764000      -0.84902376      -0.28651490       0.52957805
O        4.71117000      10.21156000      -4.43314000      -0.15335035       0.41976157       0.02900082
O        1.60854000      10.13158000      -9.75286000       0.32605832      -0.09822242      -0.51974774
O        4.74044000      10.41660000      -9.80922000       0.11467134      -0.95236950      -0.91270016
Zn       1.56967000       0.37493000      -0.00603000       0.00148667       0.97340720      -1.43824708
Zn       4.70901000       0.37493000      -0.00622000       0.00023418       0.97538441      -1.43782975
Zn       1.56967000       0.37493000      -5.24059000      -0.00237969       0.98875345      -1.39741281
Zn       4.70901000       0.37493000      -5.24077000       0.00213042       0.99076861      -1.39632623
Zn       3.13933000       1.37281000      -2.62340000      -0.00255888      -0.12160392       0.71815445
Zn       6.27867000       1.37281000      -2.62359000       0.00085393      -0.13452426       0.71176955
Zn       3.13933000       1.37281000      -7.85796000      -0.00117590      -0.22118311       0.69213244
Zn       6.27867000       1.37281000      -7.85814000       0.00339818      -0.18124085       0.70835884
Zn       0.00000000       3.36856000      -0.00594000      -0.06406372      -0.55802509      -0.45349199
Zn       3.13934000       3.36856000      -0.00613000       0.03989240      -0.56685192      -0.47559032
Zn       0.00000000       3.36856000      -5.24050000      -0.04020309      -0.48991728      -0.29216581
Zn       3.13934000       3.36856000      -5.24068000       0.02864784      -0.46987818      -0.24524312
Zn       1.56967000       4.36645000      -2.62331000       0.01592296      -0.43898514       0.13108776
Zn       4.70900000       4.36645000      -2.62350000      -0.00499896      -0.70836405      -0.01077412
Zn       1.56967000       4.36645000      -7.85787000      -0.09470636      -0.05086156       0.41882407
Zn       4.70900000       4.36645000      -7.85805000       0.13462592      -0.51528783       0.24061416
Zn       1.39441000       6.23567000     -10.30046000      -0.31218396       0.40421241      -0.40016644
Zn       4.51328000       6.27091000     -10.19383000       0.52264744      -0.27404458      -1.24919265
Zn       1.54711000       6.27391000      -5.10797000       0.82406335       0.32974224       0.38564165
Zn       4.73124000       6.29897000      -5.11545000       0.21409566      -0.15467348      -0.36713543
Zn       3.08356000       7.05443000      -2.43416000      -0.12849234       0.10299168       0.31766895
Zn       6.16742000       7.04430000      -2.46965000       0.24949112      -0.06468755       0.35882656
Zn       3.20433000       7.05215000      -7.91398000      -0.51758713      -0.08866112       0.94737382
Zn       0.06422000       7.28349000      -7.72475000      -0.27975668      -0.42154452      -0.27698425
Zn       0.03685000       9.18203000     -10.39267000      -0.11691469       0.84080780      -0.16410273
Zn       3.26769000       9.20271000     -10.45488000      -0.48827407       1.19946768       0.06298024
Zn       6.15331000       9.18182000      -5.08994000       1.25985548       0.35724243      -0.56490296
Zn       3.23691000       9.12977000      -5.10727000      -0.17270347       0.22105513      -0.12468837
Zn       1.64866000       9.85055000      -2.83344000      -0.45046937      -0.59502864      -0.30843423
Zn       4.78547000       9.96010000      -2.59377000      -0.34497303      -1.00441810       0.14796993
Zn       1.68775000       9.81192000      -7.95575000      -0.40749541      -0.67998212       1.10463261
Zn       4.59113000       9.71233000      -8.12500000       1.21785561       0.85574891      -0.11987817
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.03254962 magmom=0.000304 free_energy=-279.03286963 stress="-0.01310849079142923 6.183244638193138e-06 -0.0005692537190716197 6.183244638193138e-06 0.007452269278550691 -0.0006171229857955996 -0.0005692537190716197 -0.0006171229857955996 0.0021182316081390672" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00328061       0.00667831       0.73367438
O        4.70901000       0.37493000      -1.99708000      -0.00429425       0.00770386       0.73299146
O        1.56967000       0.37493000      -7.23145000       0.00588049       0.03160224       0.72375372
O        4.70901000       0.37493000      -7.23163000      -0.00216329       0.01749955       0.72625358
O        3.13933000       1.37281000      -4.61426000      -0.00604302      -0.10768739       0.08949304
O        6.27867000       1.37281000      -4.61445000       0.00726282      -0.08765942       0.08986861
O        3.13933000       1.37281000      -9.84882000       0.00355151      -0.09933073       0.11221108
O        6.27867000       1.37281000      -9.84900000      -0.01041518      -0.09351945       0.11114614
O        0.00000000       3.36856000      -1.99680000      -0.01547975      -0.71214355       0.01534584
O        3.13934000       3.36856000      -1.99698000      -0.02381548      -0.61371577       0.00572071
O        0.00000000       3.36856000      -7.23136000      -0.03818112      -0.53574657       0.04785168
O        3.13934000       3.36856000      -7.23154000       0.12783655      -0.49159124       0.04207349
O        1.56967000       4.36645000      -4.61417000       0.12900998      -0.68550138       0.44780369
O        4.70900000       4.36645000      -4.61435000      -0.06485107      -0.09094862       0.22259972
O        1.56967000       4.36645000      -9.84873000      -0.03850222      -0.20657959       0.39263321
O        4.70900000       4.36645000      -9.84891000      -0.10376782      -0.30562455       0.56120280
O        1.48472000       6.09317000      -1.77800000       1.03753862       0.51913985      -0.67154839
O        4.73690000       6.08793000      -1.73858000      -1.15926818       0.55959878      -0.02222685
O        1.63918000       6.13368000      -7.12146000      -0.19732240       0.99141391       0.04891373
O        4.80826000       6.21232000      -7.12100000      -0.26690908      -0.71792370       0.25901297
O        3.21831000       7.27087000      -4.39005000      -0.82421638      -1.43819506       0.16728009
O        0.03695000       7.13101000      -4.40913000      -0.66089373       0.35364093      -0.17445810
O        2.95580000       7.30336000      -9.80972000       0.95771571      -0.33944194       0.41158942
O        6.15901000       7.24721000      -9.64681000       0.11550204      -0.05598408       0.09146946
O        0.06084000       9.03387000      -1.82911000      -0.49652073       0.16684982      -0.38759323
O        3.06776000       9.00325000      -1.88063000       0.99261601       0.09331180      -0.79950133
O        6.26385000       9.12440000      -7.04785000      -0.30657413       0.10125591      -1.30487136
O        3.16511000       8.84501000      -7.06238000       0.58326869       0.47407980      -0.41350298
O        1.42368000       9.95175000      -4.56746000       2.40688280       0.74343635      -0.16531467
O        4.70876000      10.20415000      -4.42429000      -0.47164045      -0.36107865       0.20451937
O        1.67724000      10.03978000      -9.80589000      -0.37985333      -0.08348382       1.21261454
O        4.79419000      10.19844000      -9.88632000      -0.60366408       0.42407543       0.27351576
Zn       1.56967000       0.37493000      -0.00603000      -0.00125384       0.98663290      -1.42206624
Zn       4.70901000       0.37493000      -0.00622000       0.00176590       0.98185734      -1.42023979
Zn       1.56967000       0.37493000      -5.24059000       0.00003832       0.98663625      -1.40039127
Zn       4.70901000       0.37493000      -5.24077000      -0.00092232       0.98857861      -1.40458516
Zn       3.13933000       1.37281000      -2.62340000      -0.00010406      -0.16257995       0.70629814
Zn       6.27867000       1.37281000      -2.62359000      -0.00111064      -0.13949573       0.71627405
Zn       3.13933000       1.37281000      -7.85796000       0.00609896      -0.20688308       0.68519869
Zn       6.27867000       1.37281000      -7.85814000      -0.00285745      -0.18325755       0.69221377
Zn       0.00000000       3.36856000      -0.00594000       0.05482386      -0.49768459      -0.37449636
Zn       3.13934000       3.36856000      -0.00613000      -0.06917194      -0.49438140      -0.35744986
Zn       0.00000000       3.36856000      -5.24050000      -0.06701401      -0.53898096      -0.29781552
Zn       3.13934000       3.36856000      -5.24068000       0.04761433      -0.56292565      -0.27065419
Zn       1.56967000       4.36645000      -2.62331000       0.00948122      -0.80964242       0.01435594
Zn       4.70900000       4.36645000      -2.62350000      -0.00182425      -0.65384829      -0.01224511
Zn       1.56967000       4.36645000      -7.85787000      -0.12652138      -0.73767509      -0.09270821
Zn       4.70900000       4.36645000      -7.85805000       0.14204420      -0.62178577       0.16565233
Zn       1.42366000       6.27590000     -10.34898000      -0.20258889      -0.33562067       0.35451965
Zn       4.59449000       6.27383000     -10.22523000      -0.08553243      -0.18060994      -0.71238566
Zn       1.54111000       6.21010000      -5.13051000       0.69587206       0.67966022      -0.26661116
Zn       4.66698000       6.27934000      -5.16962000       0.50822541      -0.26724581       0.35932317
Zn       3.11520000       7.04747000      -2.43161000       0.04453794       0.19479403       0.03221254
Zn       6.22874000       7.00690000      -2.42593000       0.10557424       1.68939766      -0.73982162
Zn       3.26438000       6.95609000      -7.90649000      -1.18855114       0.82242974       0.30555919
Zn       0.02251000       7.22464000      -7.68277000       1.15847230       0.37361794       0.01458518
Zn       6.27001000       9.11255000     -10.32108000       1.52968280       0.42851422      -0.47107272
Zn       3.27664000       9.15545000      -0.02512000      -0.80422876       0.63739590       0.93150409
Zn       6.19519000       9.09861000      -5.12203000      -1.07831161      -0.17707519       0.42106150
Zn       3.26489000       9.02450000      -5.09284000      -0.64503016       1.92479975       0.17354730
Zn       1.64799000       9.87656000      -2.76251000      -0.91838858      -0.46687819       0.24844336
Zn       4.72110000       9.98307000      -2.53163000       0.46141252      -0.97376835      -0.59944213
Zn       1.68388000       9.76207000      -7.88038000      -0.75370647      -0.02119775      -0.89832595
Zn       4.58451000       9.70228000      -8.12135000       0.48550378      -0.12690923       1.13504047
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-278.53162426 magmom=0.0006506 free_energy=-278.53251922 stress="-0.023754222515740258 -0.0016016885883147198 -0.000649426147212446 -0.0016016885883147198 0.008519067974656094 0.0009778752851965222 -0.000649426147212446 0.0009778752851965222 -0.002289013790607423" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00348476       0.04105456       0.72481291
O        4.70901000       0.37493000      -1.99708000       0.00310174       0.03419727       0.72480635
O        1.56967000       0.37493000      -7.23145000       0.00369511       0.01958547       0.72321301
O        4.70901000       0.37493000      -7.23163000      -0.00090651       0.02359101       0.72441031
O        3.13933000       1.37281000      -4.61426000      -0.00935540      -0.12769756       0.11386258
O        6.27867000       1.37281000      -4.61445000       0.00244254      -0.12225835       0.12226912
O        3.13933000       1.37281000      -9.84882000       0.00300527      -0.10465534       0.09353526
O        6.27867000       1.37281000      -9.84900000      -0.00637313      -0.10989523       0.08700160
O        0.00000000       3.36856000      -1.99680000      -0.01682504      -0.34020834       0.01192059
O        3.13934000       3.36856000      -1.99698000       0.01953589      -0.41583959       0.00802791
O        0.00000000       3.36856000      -7.23136000       0.06226704      -0.53058966       0.03347536
O        3.13934000       3.36856000      -7.23154000       0.03806011      -0.54238217       0.04120650
O        1.56967000       4.36645000      -4.61417000      -0.13354629      -1.17127160       0.44960182
O        4.70900000       4.36645000      -4.61435000      -0.04565033      -0.61266152       0.53600683
O        1.56967000       4.36645000      -9.84873000      -0.04682066      -0.05974181       0.06949961
O        4.70900000       4.36645000      -9.84891000       0.02118857      -0.55116186       0.43252439
O        1.62021000       6.17558000      -1.89356000      -1.06625657      -0.21245310       0.80020184
O        4.66252000       6.22472000      -1.71134000       1.19128419      -0.55142693      -1.30931946
O        1.68430000       6.19927000      -7.21332000      -1.33762807      -0.28446389       1.02029342
O        4.78198000       6.11932000      -7.05602000       0.51264551       0.27618345      -0.96109162
O        2.99870000       7.00398000      -4.47886000       2.01096962       1.70902876       1.32570538
O        6.16023000       7.06446000      -4.49382000       0.93235586       0.77044790       0.73035256
O        3.13607000       7.17937000      -9.72427000      -0.75541891       0.57108734      -0.91871815
O        6.25644000       7.15670000      -9.54420000      -0.30337140       0.43093521      -0.90753470
O        0.00363000       9.22575000      -1.77940000       0.62197136      -0.97008781      -0.04377338
O        3.20431000       9.10170000      -1.95343000      -1.83406698      -1.40661733       0.84639243
O        6.26226000       9.18085000      -7.13997000      -1.10849775      -0.72842183       0.61440488
O        3.09404000       8.91087000      -7.05349000       1.78818719      -0.36892148       0.15925377
O        1.60077000       9.83953000      -4.49668000      -0.60406951       0.10057632      -0.72816554
O        4.62906000      10.12995000      -4.38124000       1.05482436      -0.39289614      -0.47165657
O        1.67521000       9.92338000      -9.64999000      -0.31885807       0.19921318      -1.03158927
O        4.73774000      10.05603000      -9.91340000       0.29911252       0.79402369       1.11929212
Zn       1.56967000       0.37493000      -0.00603000      -0.00139870       0.99109979      -1.39098952
Zn       4.70901000       0.37493000      -0.00622000      -0.00001805       0.98876875      -1.39155854
Zn       1.56967000       0.37493000      -5.24059000      -0.00120972       0.98700707      -1.40686057
Zn       4.70901000       0.37493000      -5.24077000      -0.00038977       0.99109795      -1.40669888
Zn       3.13933000       1.37281000      -2.62340000       0.00255185      -0.21273386       0.66561147
Zn       6.27867000       1.37281000      -2.62359000      -0.00342465      -0.23813650       0.65669602
Zn       3.13933000       1.37281000      -7.85796000      -0.00073305      -0.19169565       0.69564445
Zn       6.27867000       1.37281000      -7.85814000       0.00323414      -0.17346613       0.70050105
Zn       0.00000000       3.36856000      -0.00594000       0.04070564      -0.50728510      -0.19322718
Zn       3.13934000       3.36856000      -0.00613000      -0.05613235      -0.44583147      -0.23831077
Zn       0.00000000       3.36856000      -5.24050000      -0.07200554      -0.50897128      -0.26935640
Zn       3.13934000       3.36856000      -5.24068000       0.06583860      -0.55393682      -0.24756714
Zn       1.56967000       4.36645000      -2.62331000       0.02135417      -0.72883638      -0.08089744
Zn       4.70900000       4.36645000      -2.62350000      -0.02228767      -0.11722258       0.08854220
Zn       1.56967000       4.36645000      -7.85787000      -0.13599110      -0.53448708      -0.05222840
Zn       4.70900000       4.36645000      -7.85805000       0.12840810      -0.99727694      -0.11615343
Zn       1.44964000       6.30182000     -10.38555000       0.90246113      -0.52990434       0.22919436
Zn       4.68438000       6.26368000     -10.29592000       0.40641819      -0.34696064       0.40377107
Zn       1.56386000       6.17720000      -5.16930000      -1.82902864       0.06665851      -1.10361486
Zn       4.61976000       6.24147000      -5.20526000      -0.45872031      -0.32003387       1.08486490
Zn       3.15354000       7.05538000      -2.43124000       0.35263490       1.61245108      -1.43908438
Zn       0.01745000       7.05260000      -2.41618000      -0.67399967       1.22940578      -1.03276422
Zn       3.27026000       6.90130000      -7.87542000      -0.09666617       1.56890092       0.39360342
Zn       0.03498000       7.17563000      -7.63399000       0.41628095       0.38298630       0.44673791
Zn       0.02502000       9.06461000     -10.26768000       1.00217373       0.38581057      -0.25460801
Zn       3.23385000       9.14010000      -0.02220000      -1.29091221      -0.32369848       0.44636387
Zn       6.20549000       9.01148000      -5.13537000      -0.05065513       1.08041653       0.72058141
Zn       3.25571000       9.00335000      -5.06788000      -0.47728483       0.17000663       0.00982004
Zn       1.59551000       9.87484000      -2.66958000      -0.54526882      -0.29342820       0.07647613
Zn       4.68322000       9.95665000      -2.50118000       1.75388976       0.69659440      -1.34250048
Zn       1.63442000       9.70914000      -7.84398000      -0.17773043       0.47399784      -0.07651336
Zn       4.60964000       9.68955000      -8.06084000      -0.17561182       0.03243064       0.28430343
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-278.86811312 magmom=0.0004803 free_energy=-278.86837154 stress="-0.022563019757428235 0.0008324225885496082 0.0006974143022022557 0.0008324225885496082 0.004384669454540077 0.001808794824725981 0.0006974143022022557 0.001808794824725981 -0.001989017121226489" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00469999       0.01949013       0.72177990
O        4.70901000       0.37493000      -1.99708000      -0.00274039       0.01657155       0.72138351
O        1.56967000       0.37493000      -7.23145000       0.01192403       0.01850612       0.72583282
O        4.70901000       0.37493000      -7.23163000      -0.00812172       0.03399354       0.72415274
O        3.13933000       1.37281000      -4.61426000      -0.00509780      -0.10890886       0.09537541
O        6.27867000       1.37281000      -4.61445000       0.00018740      -0.11655491       0.10400403
O        3.13933000       1.37281000      -9.84882000       0.00663665      -0.10697173       0.11149559
O        6.27867000       1.37281000      -9.84900000      -0.00363665      -0.12744812       0.10225283
O        0.00000000       3.36856000      -1.99680000       0.01868014      -0.47060657       0.01366468
O        3.13934000       3.36856000      -1.99698000       0.03248753      -0.43273058       0.00214084
O        0.00000000       3.36856000      -7.23136000       0.12062578      -0.57508794       0.04712825
O        3.13934000       3.36856000      -7.23154000      -0.05198391      -0.40416502       0.03799375
O        1.56967000       4.36645000      -4.61417000      -0.06649505      -0.93593166       0.41519644
O        4.70900000       4.36645000      -4.61435000       0.02937599      -1.03762339       0.38602224
O        1.56967000       4.36645000      -9.84873000       0.00103176      -0.11675599       0.30141560
O        4.70900000       4.36645000      -9.84891000       0.00518198      -0.61067700       0.27513924
O        1.59641000       6.23119000      -1.87301000       0.08602328      -0.45429242      -0.04949355
O        4.79144000       6.25262000      -1.91102000      -0.27023366      -0.81912644       0.76061903
O        1.55034000       6.22446000      -7.11414000       1.88151265      -0.92524796      -0.71177921
O        4.83221000       6.08858000      -7.13714000      -0.59953389       0.68875300       0.62680687
O        3.07378000       7.00663000      -4.35256000      -0.45885846       0.56811527      -1.61270310
O        6.16491000       7.14034000      -4.45300000       0.50716257      -0.58516478      -0.35700252
O        3.19305000       7.15767000      -9.78823000      -0.30414632       0.12554478       0.40110625
O        0.02091000       7.15793000      -9.60274000      -0.06960758       0.24919508       0.22424817
O        0.01819000       9.21951000      -1.73613000      -0.77583703      -0.75656667       0.35871754
O        3.08597000       8.98073000      -1.90826000       0.66922432       1.03520292       0.20541472
O        6.13253000       9.07912000      -7.12044000       1.93902810      -0.36365787       1.01583323
O        3.31394000       8.89303000      -7.01533000      -2.32962080      -0.68063903       0.27302320
O        1.65630000       9.80759000      -4.52646000      -1.49581186       0.63628380       0.86274599
O        4.75172000       9.97736000      -4.40967000      -0.15957283       0.55358700       0.32100927
O        1.61886000       9.87067000      -9.64275000       0.65750840       1.24435100       0.51093399
O        4.70324000      10.07981000      -9.74800000       0.32263692      -0.15623798      -1.15285571
Zn       1.56967000       0.37493000      -0.00603000      -0.00521233       0.99642020      -1.40255147
Zn       4.70901000       0.37493000      -0.00622000       0.00504681       0.99505599      -1.40305712
Zn       1.56967000       0.37493000      -5.24059000      -0.00495290       0.99173262      -1.40380186
Zn       4.70901000       0.37493000      -5.24077000       0.00504037       0.99551342      -1.40022960
Zn       3.13933000       1.37281000      -2.62340000       0.00281595      -0.19777999       0.68601774
Zn       6.27867000       1.37281000      -2.62359000      -0.00060112      -0.18604797       0.68738144
Zn       3.13933000       1.37281000      -7.85796000      -0.00678586      -0.23354880       0.66712584
Zn       6.27867000       1.37281000      -7.85814000       0.00941164      -0.17050476       0.68527995
Zn       0.00000000       3.36856000      -0.00594000       0.05069127      -0.50333765      -0.25213442
Zn       3.13934000       3.36856000      -0.00613000      -0.04746574      -0.42086617      -0.26096979
Zn       0.00000000       3.36856000      -5.24050000      -0.06375892      -0.55502433      -0.26341274
Zn       3.13934000       3.36856000      -5.24068000       0.03373104      -0.61426402      -0.19819806
Zn       1.56967000       4.36645000      -2.62331000      -0.00421028       0.00034053       0.15295875
Zn       4.70900000       4.36645000      -2.62350000       0.04896822       0.03580026       0.13586462
Zn       1.56967000       4.36645000      -7.85787000      -0.12428024      -0.47773196      -0.15079247
Zn       4.70900000       4.36645000      -7.85805000       0.09016071      -1.44879362      -0.40407945
Zn       1.52394000       6.29685000     -10.41017000       0.64679984      -0.48553986       0.23280731
Zn       4.79578000       6.23393000     -10.36125000      -0.28158034      -0.02813754      -0.59502836
Zn       1.51406000       6.16247000      -5.25254000      -0.26058157       0.96901470       1.77369221
Zn       4.55921000       6.18592000      -5.18901000       0.74371323       0.40593722       0.22513334
Zn       3.20638000       7.14225000      -2.49897000      -0.18658176      -0.10986685       0.49237131
Zn       0.05588000       7.17727000      -2.46787000       0.08461331       0.87627936      -0.81619192
Zn       3.25622000       6.93070000      -7.82476000      -0.51059894       1.16340020      -0.30999593
Zn       0.06505000       7.15609000      -7.57022000      -1.09542303       1.29007571      -1.23914522
Zn       0.10885000       9.03401000     -10.23027000      -1.93800149       0.36232682      -0.39533086
Zn       3.13016000       9.11232000     -10.45427000       0.97541008       0.04108934       0.59569870
Zn       6.20756000       8.97471000      -5.11139000       0.84174231       0.85642327       0.16235074
Zn       3.22995000       8.99449000      -5.04363000       0.37788656      -0.26120205      -0.06300966
Zn       1.51469000       9.85622000      -2.58056000       0.69064150       0.12022276      -1.94668954
Zn       4.71814000       9.94550000      -2.53631000      -0.30242488      -0.48572068      -0.35883762
Zn       1.57038000       9.67261000      -7.80779000       0.67057665      -0.36359414       0.73751295
Zn       4.62473000       9.68543000      -7.98583000      -0.13741963       1.03712872      -0.83234086
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-278.99583882 magmom=0.0004253 free_energy=-278.99609337 stress="-0.013230702042959184 0.00017283258063130016 0.0008054473603263804 0.00017283258063130016 0.000609193903673769 -0.0002815150615384638 0.0008054473603263804 -0.0002815150615384638 -0.002843686245855373" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.01051821      -0.00131464       0.72288368
O        4.70901000       0.37493000      -1.99708000      -0.00590438       0.00524403       0.72228575
O        1.56967000       0.37493000      -7.23145000       0.00412598       0.01889946       0.73268099
O        4.70901000       0.37493000      -7.23163000       0.00151338       0.01271190       0.73340975
O        3.13933000       1.37281000      -4.61426000       0.00187934      -0.08666004       0.09543175
O        6.27867000       1.37281000      -4.61445000      -0.00614404      -0.08406208       0.08784809
O        3.13933000       1.37281000      -9.84882000       0.00931225      -0.10751260       0.11024013
O        6.27867000       1.37281000      -9.84900000      -0.00286168      -0.12921269       0.11722787
O        0.00000000       3.36856000      -1.99680000       0.04984773      -0.69986285       0.01451840
O        3.13934000       3.36856000      -1.99698000       0.04570610      -0.50348323      -0.01435150
O        0.00000000       3.36856000      -7.23136000       0.00809963      -0.54756522       0.06235294
O        3.13934000       3.36856000      -7.23154000       0.11482342      -0.54402161       0.05546166
O        1.56967000       4.36645000      -4.61417000       0.05881221      -0.55207692       0.29967794
O        4.70900000       4.36645000      -4.61435000       0.02333200      -1.19070823       0.34575401
O        1.56967000       4.36645000      -9.84873000      -0.00766189      -0.30436990       0.28182229
O        4.70900000       4.36645000      -9.84891000       0.00125503      -0.42303534       0.33414915
O        1.55310000       6.20300000      -1.86417000       0.76399836       0.47515075      -0.84159333
O        4.89839000       6.14728000      -1.97727000      -0.97377610       1.25044285       0.45549446
O        1.68985000       6.10837000      -7.14493000      -0.79691773       0.78557387       0.00917147
O        4.78554000       6.17974000      -7.11976000       0.07326253      -0.44583316       0.35960514
O        3.12678000       7.17165000      -4.47004000      -0.90788851      -0.72030209       0.06791722
O        0.00039000       7.11997000      -4.47220000      -0.88666857      -0.20677317      -0.28128789
O        3.19021000       7.17997000      -9.78892000       0.76437217      -0.09197577       0.36394235
O        0.04799000       7.20175000      -9.62833000       0.25591937      -0.51425485       0.53684407
O        6.20710000       9.06871000      -1.65547000       0.17614959       0.51078005      -0.65664563
O        3.04961000       9.02997000      -1.81956000       0.71992321       0.80948603      -0.64359749
O        0.01099000       8.94775000      -6.93867000      -1.13770537       1.19674561      -1.03775850
O        3.16666000       8.80007000      -6.96938000       0.25679163       1.29290463      -0.42948053
O        1.46757000       9.91241000      -4.40635000       1.59486001       0.40285839      -0.48319693
O        4.81243000       9.96058000      -4.39013000      -1.41528614       0.65994009      -0.64359234
O        1.64554000      10.05924000      -9.58108000      -0.36991756       0.12131289       0.57193298
O        4.74555000      10.08602000      -9.75473000      -0.13500071      -0.34225948       0.23274100
Zn       1.56967000       0.37493000      -0.00603000      -0.00543035       1.00095904      -1.41180904
Zn       4.70901000       0.37493000      -0.00622000       0.00493335       0.99715496      -1.41002960
Zn       1.56967000       0.37493000      -5.24059000      -0.00071967       0.99417552      -1.40702016
Zn       4.70901000       0.37493000      -5.24077000       0.00084689       0.99112549      -1.40835706
Zn       3.13933000       1.37281000      -2.62340000      -0.00037598      -0.17662735       0.70707328
Zn       6.27867000       1.37281000      -2.62359000       0.00369618      -0.12745266       0.72688277
Zn       3.13933000       1.37281000      -7.85796000       0.00331590      -0.18386399       0.68059157
Zn       6.27867000       1.37281000      -7.85814000       0.00091341      -0.18247095       0.67670955
Zn       0.00000000       3.36856000      -0.00594000       0.09996383      -0.54122237      -0.33044179
Zn       3.13934000       3.36856000      -0.00613000      -0.06739770      -0.46218436      -0.28759604
Zn       0.00000000       3.36856000      -5.24050000       0.01544111      -0.61820530      -0.28795249
Zn       3.13934000       3.36856000      -5.24068000      -0.07237097      -0.66137044      -0.29712520
Zn       1.56967000       4.36645000      -2.62331000      -0.08173416       0.04291524       0.19953872
Zn       4.70900000       4.36645000      -2.62350000       0.02731898      -0.67908270       0.01301271
Zn       1.56967000       4.36645000      -7.85787000      -0.12848828      -1.17148572      -0.43342516
Zn       4.70900000       4.36645000      -7.85805000       0.06502394      -0.54374332      -0.06121750
Zn       1.62832000       6.26407000     -10.41962000      -0.26451259      -0.25970925       0.27337375
Zn       4.89046000       6.20212000     -10.45119000      -0.72550576       0.39941124      -0.14853609
Zn       1.43728000       6.18997000      -5.25660000       0.86035229       0.09646261       0.81852020
Zn       4.53666000       6.14984000      -5.15825000       1.12241090       0.57916670      -0.18510498
Zn       3.25035000       7.22789000      -2.55049000      -0.23810287      -1.11077650       0.75138034
Zn       0.09184000       7.33738000      -2.55732000       0.04707326      -0.96746551       0.17629009
Zn       3.21880000       7.02229000      -7.79342000       0.06639484       0.43408938      -1.05883807
Zn       0.05655000       7.18308000      -7.56699000       0.35418942      -1.09396825      -1.32319893
Zn       0.10781000       9.03260000     -10.20788000      -0.50241549       1.16285499       0.48020070
Zn       3.07259000       9.08534000     -10.38480000       0.98408965       0.45762802       0.91423861
Zn       6.25158000       8.97990000      -5.07503000       0.19049998       0.18474856       0.72317343
Zn       3.21551000       8.98113000      -5.02065000      -0.55989303       1.71363550       0.27288458
Zn       1.46185000       9.83929000      -2.58286000       0.19089090      -0.09282822       0.09009508
Zn       4.74724000       9.91558000      -2.58979000      -0.69300115      -0.44413412       1.03806574
Zn       1.54658000       9.62317000      -7.73814000       0.97452735       0.54215812      -0.85975306
Zn       4.62926000       9.71952000      -7.94313000       0.03929634      -0.32666105       0.08648511
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.27197844 magmom=9.27e-05 free_energy=-279.27207259 stress="-0.013953179761690354 -0.00015833352996583684 -0.00039005983602978316 -0.00015833352996583684 0.007034795754523097 0.0018739254280847387 -0.00039005983602978316 0.0018739254280847387 0.0006937006417214098" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00011113       0.03103708       0.72282196
O        4.70901000       0.37493000      -1.99708000       0.00072595       0.03103864       0.72342741
O        1.56967000       0.37493000      -7.23145000      -0.00118832       0.01953094       0.72929579
O        4.70901000       0.37493000      -7.23163000       0.00400647       0.01385359       0.72970920
O        3.13933000       1.37281000      -4.61426000       0.00233818      -0.09444339       0.12016865
O        6.27867000       1.37281000      -4.61445000      -0.01132953      -0.08743957       0.11873660
O        3.13933000       1.37281000      -9.84882000       0.00350440      -0.09527627       0.08792122
O        6.27867000       1.37281000      -9.84900000       0.00707153      -0.09574122       0.09067100
O        0.00000000       3.36856000      -1.99680000       0.02402942      -0.40797745       0.03840956
O        3.13934000       3.36856000      -1.99698000       0.05569433      -0.40288383       0.03128890
O        0.00000000       3.36856000      -7.23136000       0.01468238      -0.55353347       0.02808714
O        3.13934000       3.36856000      -7.23154000       0.07760542      -0.63143046       0.02489567
O        1.56967000       4.36645000      -4.61417000      -0.04106985      -0.52407119       0.24052527
O        4.70900000       4.36645000      -4.61435000      -0.00561768      -1.33026661       0.63407389
O        1.56967000       4.36645000      -9.84873000       0.04122441      -0.41471622       0.07312112
O        4.70900000       4.36645000      -9.84891000       0.07039895      -0.26374873       0.19587114
O        1.65977000       6.26845000      -1.99696000      -0.39480418       0.25193446       0.54421476
O        4.79702000       6.25679000      -1.95616000       0.53283583       0.05870626      -0.62900679
O        1.68779000       6.14116000      -7.19286000      -0.79979653       0.46288915       0.66962141
O        4.74308000       6.19372000      -7.04643000       0.16577691      -0.18674002      -0.84677827
O        2.99967000       7.17151000      -4.60077000       0.42695310      -0.19794035       1.11099031
O        6.18621000       7.08169000      -4.52856000      -0.45006716       0.82438299       0.37114801
O        3.31647000       7.17989000      -9.73541000      -0.21023416      -0.10424765      -0.72106142
O        0.12283000       7.15597000      -9.57218000       0.17040532       0.01524338      -1.02419057
O        6.16153000       9.03503000      -1.67463000       0.93914558       0.80080137       0.24243399
O        3.14357000       9.23050000      -1.83327000      -1.02177846      -0.76654934       0.55840010
O        6.22300000       9.03701000      -6.95133000      -0.69444163      -0.06441611      -0.18966409
O        3.08355000       8.92609000      -6.97908000       1.66397313       0.10721067       0.37374220
O        1.55705000      10.07839000      -4.40160000      -0.30529306      -0.31832405      -0.46671791
O        4.62898000      10.08786000      -4.45938000       1.48372322       0.00728707       0.31949028
O        1.62092000      10.26149000      -9.43847000      -0.10883236      -1.09545914      -1.41427404
O        4.74815000      10.03077000      -9.74214000      -0.50178054       0.05216927       0.37761120
Zn       1.56967000       0.37493000      -0.00603000      -0.00082844       0.98896279      -1.39674267
Zn       4.70901000       0.37493000      -0.00622000      -0.00140606       0.98980375      -1.39703069
Zn       1.56967000       0.37493000      -5.24059000       0.00102594       0.98758919      -1.41968559
Zn       4.70901000       0.37493000      -5.24077000      -0.00192321       0.98243966      -1.41997408
Zn       3.13933000       1.37281000      -2.62340000       0.00033276      -0.21786802       0.67604243
Zn       6.27867000       1.37281000      -2.62359000       0.00118124      -0.21839586       0.67760694
Zn       3.13933000       1.37281000      -7.85796000       0.00266685      -0.15855362       0.71305925
Zn       6.27867000       1.37281000      -7.85814000      -0.00097161      -0.17401321       0.70672012
Zn       0.00000000       3.36856000      -0.00594000       0.02988485      -0.60174754      -0.23622752
Zn       3.13934000       3.36856000      -0.00613000       0.01366858      -0.54523935      -0.24811821
Zn       0.00000000       3.36856000      -5.24050000       0.05550125      -0.57476984      -0.31313397
Zn       3.13934000       3.36856000      -5.24068000      -0.09718953      -0.57179654      -0.33777480
Zn       1.56967000       4.36645000      -2.62331000      -0.01514338       0.12092815       0.06870796
Zn       4.70900000       4.36645000      -2.62350000       0.04865928      -0.06614575       0.11407890
Zn       1.56967000       4.36645000      -7.85787000      -0.06260115      -0.80405091      -0.11752396
Zn       4.70900000       4.36645000      -7.85805000       0.00708849      -0.00345486       0.13168117
Zn       1.71185000       6.22335000     -10.41587000      -0.11106610       0.41633833      -0.26601550
Zn       4.93825000       6.19505000      -0.06512000      -0.26645050       0.53697665       1.03034754
Zn       1.42003000       6.21757000      -5.21270000       0.93222795      -0.50090896      -0.41627835
Zn       4.57005000       6.15304000      -5.13741000      -0.26415431       0.86398363      -0.05691732
Zn       3.27439000       7.25198000      -2.55535000      -0.64520665       0.25810486      -0.30355874
Zn       0.12843000       7.42819000      -2.63429000      -0.06718705      -2.11717526       0.28524129
Zn       3.19092000       7.12976000      -7.81326000       0.56673807      -0.02960428       0.14246663
Zn       0.05855000       7.16515000      -7.62945000      -0.25407769      -0.31308029      -0.06918116
Zn       0.07412000       9.08556000     -10.16732000       0.52068304       0.64112214       0.43946146
Zn       3.07375000       9.08828000     -10.28117000       0.09990101       1.07016984       0.09237037
Zn       0.02610000       9.00463000      -5.01045000      -0.52202702       1.37338103       0.14957425
Zn       3.17337000       9.05137000      -4.98954000      -0.73351850       0.64421518      -0.31770167
Zn       1.43183000       9.82125000      -2.58764000       0.66273642       0.19913758       0.29248218
Zn       4.73778000       9.86975000      -2.59959000      -0.32322392       0.68659447      -0.68556706
Zn       1.56700000       9.60962000      -7.71692000      -0.70466685       1.11056389      -0.54333283
Zn       4.63728000       9.73932000      -7.90363000      -0.00840368      -0.01438663       0.15993990
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.16894735 magmom=-7.58e-05 free_energy=-279.16925346 stress="-0.018321642170351163 -0.0009448172382169367 -0.000964601505187561 -0.0009448172382169367 0.012514437490660956 0.0019019125235259459 -0.000964601505187561 0.0019019125235259459 0.0021944288316006364" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00160298       0.04955945       0.71340153
O        4.70901000       0.37493000      -1.99708000       0.00151454       0.04850281       0.71424675
O        1.56967000       0.37493000      -7.23145000       0.00140037       0.01176669       0.73172283
O        4.70901000       0.37493000      -7.23163000      -0.00003240       0.02911324       0.73018092
O        3.13933000       1.37281000      -4.61426000      -0.00249241      -0.08267925       0.12322559
O        6.27867000       1.37281000      -4.61445000      -0.00645208      -0.09949674       0.12391820
O        3.13933000       1.37281000      -9.84882000       0.00135723      -0.11637580       0.08644854
O        6.27867000       1.37281000      -9.84900000       0.01531990      -0.11249607       0.08592190
O        0.00000000       3.36856000      -1.99680000       0.03606543      -0.27787549       0.02262973
O        3.13934000       3.36856000      -1.99698000       0.05222209      -0.28994404       0.01789385
O        0.00000000       3.36856000      -7.23136000       0.08658253      -0.51760519       0.03884599
O        3.13934000       3.36856000      -7.23154000      -0.08049005      -0.50110839       0.03460094
O        1.56967000       4.36645000      -4.61417000      -0.16366185      -0.50574966       0.30510585
O        4.70900000       4.36645000      -4.61435000      -0.02145712      -0.87188230       0.45436012
O        1.56967000       4.36645000      -9.84873000       0.10900870      -0.51268820       0.20338588
O        4.70900000       4.36645000      -9.84891000       0.10895862      -0.19597626      -0.04195970
O        1.67382000       6.36497000      -2.01579000      -0.56450486      -1.05173582       0.73575346
O        4.82007000       6.38318000      -2.02775000       0.62531086      -1.10475191       0.16658088
O        1.55692000       6.26147000      -7.10631000       1.46951381      -0.66668501      -0.38413213
O        4.72711000       6.16858000      -7.12363000      -0.41070315       0.34815381       0.06177694
O        2.96821000       7.12931000      -4.49280000       0.64196209       0.99752826      -0.23525922
O        6.03176000       7.22625000      -4.51712000       1.57608748       0.01880919      -0.56150081
O        3.39560000       7.16333000      -9.80158000      -0.66567261       0.21122050       0.29625925
O        0.22315000       7.11783000      -9.69717000      -0.42789540       0.65081492      -0.00552086
O        6.27481000       9.16092000      -1.66730000      -1.01336022      -0.29982334       0.08646939
O        3.07366000       9.28314000      -1.76031000       0.51799243      -0.67638479       0.04224694
O        6.09684000       9.10289000      -6.98934000       2.39278457      -0.89371154       0.62192103
O        3.24211000       9.08815000      -6.93048000      -2.01799562      -0.93092302       0.15540693
O        1.59305000      10.18412000      -4.48853000      -0.75304596      -0.17219374       0.85040323
O        4.71137000      10.19989000      -4.48533000       0.18200296      -0.59224457       0.54684679
O        1.57058000      10.22254000      -9.54897000       0.27510297      -0.50330724       0.41991155
O        4.66967000       9.99485000      -9.66645000       0.65069551       0.63355947      -0.45305486
Zn       1.56967000       0.37493000      -0.00603000       0.00004379       0.98215744      -1.38376417
Zn       4.70901000       0.37493000      -0.00622000      -0.00127876       0.98713562      -1.38617517
Zn       1.56967000       0.37493000      -5.24059000      -0.00186570       0.97565387      -1.42308583
Zn       4.70901000       0.37493000      -5.24077000       0.00266318       0.97528411      -1.41939228
Zn       3.13933000       1.37281000      -2.62340000       0.00286433      -0.25800954       0.66622903
Zn       6.27867000       1.37281000      -2.62359000       0.00030349      -0.25718577       0.66437689
Zn       3.13933000       1.37281000      -7.85796000      -0.00437698      -0.18383917       0.69553025
Zn       6.27867000       1.37281000      -7.85814000       0.00457324      -0.18251977       0.69756416
Zn       0.00000000       3.36856000      -0.00594000      -0.04402747      -0.54437886      -0.17330807
Zn       3.13934000       3.36856000      -0.00613000       0.09460399      -0.53503913      -0.18074936
Zn       0.00000000       3.36856000      -5.24050000      -0.00079048      -0.55532352      -0.31799096
Zn       3.13934000       3.36856000      -5.24068000      -0.01659602      -0.54042116      -0.32219671
Zn       1.56967000       4.36645000      -2.62331000       0.02817810       0.52929961       0.17387998
Zn       4.70900000       4.36645000      -2.62350000       0.05609267       0.41640438       0.16386642
Zn       1.56967000       4.36645000      -7.85787000       0.01053374       0.05101236       0.17843854
Zn       4.70900000       4.36645000      -7.85805000      -0.02173174      -0.16798854      -0.05561347
Zn       1.78473000       6.20549000     -10.42768000       0.00321131       0.55283674      -0.60468653
Zn       4.96683000       6.21711000      -0.09670000      -0.02786652       0.28035210       0.46107307
Zn       1.45029000       6.21746000      -5.18849000      -0.49733905       0.23628350       0.36386457
Zn       4.58759000       6.19884000      -5.12817000      -0.81142544       0.24175423      -0.71542921
Zn       3.26156000       7.28788000      -2.57310000      -0.38527860       0.80147068       0.25368302
Zn       0.15850000       7.40450000      -2.68369000      -0.24794084      -0.64058196       1.39190393
Zn       3.19308000       7.23027000      -7.83167000       0.09030546      -0.45028079       0.31544006
Zn       0.04007000       7.13273000      -7.70590000      -1.19372806       0.93159238      -0.61037204
Zn       0.06416000       9.17416000     -10.10711000      -0.18825665      -0.20666488      -0.56754561
Zn       3.08091000       9.14567000     -10.17817000      -0.44031074       0.14414270      -1.03584659
Zn       0.04705000       9.10212000      -4.94214000      -0.65248136       1.28527996      -0.96641110
Zn       3.10396000       9.16355000      -4.97368000       0.84037092      -0.00437701       0.03985290
Zn       1.44365000       9.81877000      -2.58141000       1.14520959       1.04022453      -1.12435898
Zn       4.70682000       9.85544000      -2.63079000      -0.27505754       0.31657702       0.01922062
Zn       1.56232000       9.65382000      -7.72606000      -0.41325032       0.48741284       0.05437053
Zn       4.64172000       9.76661000      -7.86702000       0.32692711       1.26834607      -0.54040532
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.38448158 magmom=4.92e-05 free_energy=-279.38457488 stress="-0.015499238372109444 -6.860379721751087e-05 0.000422210604759812 -6.860379721751087e-05 0.013467960872644385 0.0007107215367001316 0.000422210604759812 0.0007107215367001316 0.0015959975802937393" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00869869       0.02027259       0.71114000
O        4.70901000       0.37493000      -1.99708000      -0.00595753       0.01891343       0.71272749
O        1.56967000       0.37493000      -7.23145000      -0.00640933       0.00682566       0.73841687
O        4.70901000       0.37493000      -7.23163000       0.00703220       0.01499970       0.73879681
O        3.13933000       1.37281000      -4.61426000      -0.00648861      -0.09179039       0.11137232
O        6.27867000       1.37281000      -4.61445000       0.00149154      -0.09138523       0.09824875
O        3.13933000       1.37281000      -9.84882000       0.00402676      -0.13715430       0.09557487
O        6.27867000       1.37281000      -9.84900000       0.01170969      -0.14005735       0.11004944
O        0.00000000       3.36856000      -1.99680000       0.06185414      -0.53115777      -0.00583182
O        3.13934000       3.36856000      -1.99698000       0.06547144      -0.34603744      -0.02258348
O        0.00000000       3.36856000      -7.23136000       0.03414248      -0.42706918       0.06755905
O        3.13934000       3.36856000      -7.23154000      -0.01448279      -0.56693209       0.07642702
O        1.56967000       4.36645000      -4.61417000      -0.05851185      -0.21787974       0.31399949
O        4.70900000       4.36645000      -4.61435000      -0.05482591       0.02065024       0.05786993
O        1.56967000       4.36645000      -9.84873000       0.09796543      -0.27801326       0.24703346
O        4.70900000       4.36645000      -9.84891000       0.14214158       0.12686247      -0.07831869
O        1.59234000       6.26098000      -1.89771000       0.88217422      -0.10286331      -1.00782911
O        4.94268000       6.28236000      -2.07746000      -1.42294847      -0.07815995       0.30283085
O        1.66360000       6.27543000      -7.10220000      -0.51583145      -0.25495879      -0.59044112
O        4.64812000       6.21478000      -7.20119000       0.60338119       0.00401778       0.72249050
O        3.07044000       7.29484000      -4.43915000      -0.32018229       0.08331711      -0.93087513
O        6.19213000       7.36304000      -4.60589000       0.16610428      -1.06159291       0.25058204
O        3.35192000       7.20303000      -9.82243000       0.39219851       0.44968847       0.43992643
O        0.23810000       7.22016000      -9.83821000      -0.32862890       0.20482388       0.96677942
O        6.23296000       9.25440000      -1.65836000       0.07081665      -0.38545357      -0.65440876
O        3.06959000       9.17802000      -1.67475000       0.43022096       0.04464891      -0.73578661
O        0.06470000       9.01108000      -6.93545000      -1.95216025       0.09883571      -0.24109010
O        3.11205000       9.09705000      -6.88628000       0.94778390       0.24230260      -0.69572224
O        1.51456000      10.27116000      -4.41164000       1.11426337       0.66696287      -0.10181061
O        4.82475000      10.23094000      -4.41222000      -2.02854473       0.51406979      -0.71119637
O        1.58637000      10.10440000      -9.58743000       0.00491980       1.39674378       1.10977584
O        4.69798000      10.10234000      -9.65712000      -0.09548918       0.62889318       0.38177251
Zn       1.56967000       0.37493000      -0.00603000      -0.00141737       0.99947035      -1.39470673
Zn       4.70901000       0.37493000      -0.00622000      -0.00046501       1.00191019      -1.39571228
Zn       1.56967000       0.37493000      -5.24059000       0.00063111       0.98435503      -1.41918264
Zn       4.70901000       0.37493000      -5.24077000      -0.00031866       0.98672036      -1.41891275
Zn       3.13933000       1.37281000      -2.62340000       0.00347904      -0.22327828       0.69358052
Zn       6.27867000       1.37281000      -2.62359000       0.00016046      -0.17643786       0.71098248
Zn       3.13933000       1.37281000      -7.85796000      -0.00060220      -0.15440450       0.68559006
Zn       6.27867000       1.37281000      -7.85814000       0.00066437      -0.20012932       0.66909907
Zn       0.00000000       3.36856000      -0.00594000      -0.01301582      -0.46292501      -0.24283027
Zn       3.13934000       3.36856000      -0.00613000       0.07102793      -0.49575805      -0.18590614
Zn       0.00000000       3.36856000      -5.24050000      -0.06009083      -0.54824033      -0.31530318
Zn       3.13934000       3.36856000      -5.24068000       0.03619235      -0.54443930      -0.37051727
Zn       1.56967000       4.36645000      -2.62331000      -0.03922311       0.19750340       0.26809796
Zn       4.70900000       4.36645000      -2.62350000       0.06889061       0.14160697       0.14424844
Zn       1.56967000       4.36645000      -7.85787000       0.10665406       0.34282358       0.18922287
Zn       4.70900000       4.36645000      -7.85805000      -0.10040038      -0.17571241      -0.07823344
Zn       1.85582000       6.21577000      -0.00085000      -0.67273680       0.09015903       0.40683631
Zn       4.99152000       6.25696000      -0.09943000      -0.37369099       0.03527755       0.20447634
Zn       1.46116000       6.23044000      -5.14754000       0.22296451       0.67525891      -0.20169432
Zn       4.56736000       6.26604000      -5.15456000       0.47903391       0.21810551      -0.33031116
Zn       3.22503000       7.36323000      -2.56833000       0.14821218      -0.76100526       1.45324784
Zn       0.17671000       7.33615000      -2.66433000      -0.25510498       0.33332301       0.59192960
Zn       3.19965000       7.30934000      -7.83404000      -0.54781092      -0.43672503      -0.09085008
Zn       6.24772000       7.13923000      -7.81337000       0.68108170      -0.00995927      -0.11398717
Zn       0.03995000       9.25189000     -10.07904000      -0.64996314      -0.93699562      -1.55941898
Zn       3.07496000       9.21379000     -10.12819000       1.05523015      -0.82153901      -1.30324652
Zn       0.03353000       9.27112000      -4.92710000      -0.08698497      -0.51521067      -1.39731589
Zn       3.06896000       9.28318000      -4.95459000       0.89849779       0.25916626       0.08877067
Zn       1.51409000       9.86758000      -2.62208000      -0.07107790       0.13567553       1.08843137
Zn       4.66002000       9.85964000      -2.65754000      -0.08549531      -0.13607634       1.67966876
Zn       1.53452000       9.73326000      -7.73981000       0.48499216       0.76166347      -0.59336142
Zn       4.66436000       9.84744000      -7.83804000       0.46475054      -0.39650576       1.05982888
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.50645647 magmom=0.0005758 free_energy=-279.50695024 stress="-0.008517332167277621 0.0004344755384412111 0.0005770670211991649 0.0004344755384412111 0.01568908822764417 0.0008344039681046382 0.0005770670211991649 0.0008344039681046382 0.005272397974314519" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00102064       0.02153570       0.72919237
O        4.70901000       0.37493000      -1.99708000       0.00292922       0.01873426       0.72899445
O        1.56967000       0.37493000      -7.23145000      -0.00700444       0.01236788       0.72590774
O        4.70901000       0.37493000      -7.23163000       0.00890535       0.00196569       0.72701696
O        3.13933000       1.37281000      -4.61426000      -0.00993297      -0.11229908       0.11278187
O        6.27867000       1.37281000      -4.61445000       0.00629902      -0.11157972       0.10548401
O        3.13933000       1.37281000      -9.84882000       0.00425998      -0.11335875       0.09291032
O        6.27867000       1.37281000      -9.84900000       0.00969808      -0.10701148       0.10116841
O        0.00000000       3.36856000      -1.99680000       0.06722486      -0.52334685       0.04210043
O        3.13934000       3.36856000      -1.99698000       0.04825647      -0.52121156       0.05284760
O        0.00000000       3.36856000      -7.23136000      -0.00536645      -0.46404061       0.00258758
O        3.13934000       3.36856000      -7.23154000       0.06816605      -0.60423120       0.01696012
O        1.56967000       4.36645000      -4.61417000       0.03969630       0.05679617       0.17647667
O        4.70900000       4.36645000      -4.61435000      -0.08736431       0.44654843      -0.02085575
O        1.56967000       4.36645000      -9.84873000       0.11051426       0.22509150      -0.01286741
O        4.70900000       4.36645000      -9.84891000       0.18928920       0.55362214      -0.04162451
O        1.67180000       6.15625000      -1.94996000       0.09111219       1.33349430      -0.10605750
O        4.80944000       6.19810000      -2.05525000      -0.04278705       1.36590829       0.34178172
O        1.68780000       6.23121000      -7.21326000      -0.84475262       0.27833499       0.23261902
O        4.67634000       6.26631000      -7.14404000       0.21776280      -0.40107767      -0.30835166
O        3.11886000       7.47225000      -4.54095000      -0.24398666      -0.85446605       0.78176713
O        0.08132000       7.34218000      -4.62707000      -1.58683367       0.84512053       1.29068188
O        3.36020000       7.32167000      -9.77010000       0.10399713      -0.43119967      -0.55246214
O        0.18456000       7.36027000      -9.80466000       0.33516930      -0.69782199      -0.55439548
O        6.20116000       9.24651000      -1.75983000       1.00590716      -0.53306593      -0.00382274
O        3.14289000       9.09927000      -1.70443000      -0.90844797       1.01345044       0.50842167
O        0.00302000       8.95948000      -6.93887000      -0.42996601       0.95967364      -0.29874405
O        3.11482000       9.14122000      -6.95840000       0.42260426       0.40338226       0.15367972
O        1.59100000      10.47606000      -4.36197000      -0.78485065      -0.14976485      -0.42653601
O        4.60778000      10.32951000      -4.44622000       1.58957614       0.31028969       0.60508980
O        1.61266000      10.24443000      -9.48752000      -0.30676982       0.24402649      -1.90912584
O        4.72768000      10.33604000      -9.59034000      -0.25043207      -0.44959965       0.02083811
Zn       1.56967000       0.37493000      -0.00603000       0.00051654       0.99168229      -1.40797614
Zn       4.70901000       0.37493000      -0.00622000      -0.00341092       0.99244883      -1.40767601
Zn       1.56967000       0.37493000      -5.24059000       0.00475420       0.99040172      -1.41084786
Zn       4.70901000       0.37493000      -5.24077000      -0.00541941       0.99474103      -1.41385712
Zn       3.13933000       1.37281000      -2.62340000       0.00308164      -0.17858864       0.68801728
Zn       6.27867000       1.37281000      -2.62359000      -0.00097767      -0.17999012       0.69197009
Zn       3.13933000       1.37281000      -7.85796000       0.00381604      -0.14168158       0.71270582
Zn       6.27867000       1.37281000      -7.85814000      -0.00372318      -0.18741536       0.69648272
Zn       0.00000000       3.36856000      -0.00594000       0.00217743      -0.53457453      -0.29569663
Zn       3.13934000       3.36856000      -0.00613000       0.05290584      -0.57784879      -0.28628884
Zn       0.00000000       3.36856000      -5.24050000      -0.09805683      -0.43445634      -0.29824830
Zn       3.13934000       3.36856000      -5.24068000       0.07388182      -0.45761776      -0.33670269
Zn       1.56967000       4.36645000      -2.62331000      -0.01458083      -0.80068358      -0.13685776
Zn       4.70900000       4.36645000      -2.62350000      -0.05661558      -0.57005047      -0.18028713
Zn       1.56967000       4.36645000      -7.85787000       0.09774473       0.17503750       0.22714474
Zn       4.70900000       4.36645000      -7.85805000      -0.13199216       0.13617412       0.20313815
Zn       1.89308000       6.23420000      -0.02371000      -0.62899338       0.12970710       0.78073849
Zn       4.99582000       6.29692000      -0.08945000      -0.55303587      -0.23441479       0.31078212
Zn       1.49177000       6.27036000      -5.12151000       1.38948706      -0.25037697      -1.24492238
Zn       4.56914000       6.34232000      -5.19837000       0.70721921      -0.00930673       0.35823756
Zn       3.19634000       7.39300000      -2.50232000       0.27771888      -1.82527776      -0.80709932
Zn       0.17636000       7.27987000      -2.60912000      -0.68148022       0.04580303      -0.06914316
Zn       3.18047000       7.35936000      -7.83474000      -0.33818907      -0.66447324       0.63815081
Zn       6.20727000       7.14911000      -7.92183000       0.98527005      -0.22770298       1.18238146
Zn       6.26516000       9.28808000     -10.13088000       0.12612331       0.73378349      -0.78851917
Zn       3.11306000       9.24786000     -10.14661000       0.57489360       0.74186651      -0.22203725
Zn       0.01012000       9.42378000      -4.98040000      -0.14033635      -0.12659422      -0.26588301
Zn       3.08067000       9.41041000      -4.93961000      -0.52143570      -0.57342531      -1.23524982
Zn       1.58409000       9.92613000      -2.61301000      -0.53310535      -0.11104809       0.91809434
Zn       4.61272000       9.86359000      -2.61312000       0.71571510       0.67034448      -0.48424058
Zn       1.52004000       9.84229000      -7.76175000      -0.28385020      -0.29749646       1.43943084
Zn       4.71383000       9.91270000      -7.76205000       0.16600353      -0.23523370       0.12979424
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.54423181 magmom=0.000329 free_energy=-279.54443848 stress="-0.009000725358730687 -3.0397953239188847e-05 -0.0007293336794644607 -3.0397953239188847e-05 0.022795829914034907 0.0024559074879243175 -0.0007293336794644607 0.0024559074879243175 0.010270810830945313" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00805871       0.04062605       0.72736903
O        4.70901000       0.37493000      -1.99708000       0.00949987       0.03518240       0.72712580
O        1.56967000       0.37493000      -7.23145000      -0.00053124       0.02247219       0.72192721
O        4.70901000       0.37493000      -7.23163000       0.00096069       0.02226511       0.72200909
O        3.13933000       1.37281000      -4.61426000      -0.01274767      -0.12095984       0.11536867
O        6.27867000       1.37281000      -4.61445000       0.01038535      -0.10970652       0.12323495
O        3.13933000       1.37281000      -9.84882000       0.00169826      -0.10940659       0.09306089
O        6.27867000       1.37281000      -9.84900000       0.01239429      -0.09922960       0.08608742
O        0.00000000       3.36856000      -1.99680000       0.04697664      -0.25110652       0.04714379
O        3.13934000       3.36856000      -1.99698000       0.03018052      -0.43642223       0.07412280
O        0.00000000       3.36856000      -7.23136000       0.02883113      -0.49008386      -0.01002604
O        3.13934000       3.36856000      -7.23154000      -0.01107929      -0.47040219      -0.00567930
O        1.56967000       4.36645000      -4.61417000       0.00443377       0.38288122       0.05632035
O        4.70900000       4.36645000      -4.61435000      -0.09132503       0.57954129       0.09466305
O        1.56967000       4.36645000      -9.84873000       0.15284204       0.36091676      -0.09354634
O        4.70900000       4.36645000      -9.84891000       0.18256735       0.51385827      -0.03061799
O        1.74110000       6.26715000      -2.02489000      -1.23612404      -0.94355739       0.97877435
O        4.68731000       6.33337000      -1.97117000       1.30080825      -0.92656876      -0.10404877
O        1.55137000       6.25437000      -7.26332000       0.57402542       0.40985684       0.65973994
O        4.74145000       6.23954000      -7.14357000      -0.74195143       0.13499267      -0.42806764
O        3.10425000       7.47751000      -4.50659000      -0.18960844      -0.20153203      -0.01806624
O        6.25380000       7.42513000      -4.44477000       0.11404413      -0.27780954      -1.24813451
O        3.38958000       7.35263000      -9.79861000      -0.33187817      -0.23466503       0.35412733
O        0.19991000       7.35992000      -9.85922000       0.28712983      -0.18478446      -0.19224648
O        0.04931000       9.14219000      -1.85427000      -0.96339390       0.28340627       0.61327806
O        3.07276000       9.20088000      -1.67180000       0.70680781      -0.15544232      -0.17567917
O        6.15983000       9.06604000      -6.97933000       2.04277797      -0.39374877       0.45976549
O        3.17491000       9.24598000      -6.99663000      -1.21941887      -0.39431462       0.33344324
O        1.54326000      10.62197000      -4.40000000      -0.09814561      -1.12847615       0.34305403
O        4.65020000      10.47398000      -4.38539000       0.25307425      -0.47640592       0.17777099
O        1.56466000      10.40960000      -9.65556000      -0.03789410      -1.19174399       0.89957237
O        4.70140000      10.45446000      -9.52520000       0.13171277      -0.99328459      -0.37992977
Zn       1.56967000       0.37493000      -0.00603000       0.00163586       0.98070012      -1.39917978
Zn       4.70901000       0.37493000      -0.00622000      -0.00467871       0.98357698      -1.40049388
Zn       1.56967000       0.37493000      -5.24059000       0.00377250       0.98250838      -1.41150514
Zn       4.70901000       0.37493000      -5.24077000      -0.00506795       0.99063158      -1.41212017
Zn       3.13933000       1.37281000      -2.62340000       0.00435991      -0.20532154       0.66947918
Zn       6.27867000       1.37281000      -2.62359000      -0.00337461      -0.25267159       0.65535626
Zn       3.13933000       1.37281000      -7.85796000       0.00022034      -0.18398190       0.70528558
Zn       6.27867000       1.37281000      -7.85814000      -0.00155728      -0.18148443       0.70765172
Zn       0.00000000       3.36856000      -0.00594000      -0.03609719      -0.50967442      -0.22103606
Zn       3.13934000       3.36856000      -0.00613000       0.08073211      -0.55217617      -0.26769503
Zn       0.00000000       3.36856000      -5.24050000      -0.12605683      -0.35605798      -0.28485594
Zn       3.13934000       3.36856000      -5.24068000       0.12237139      -0.41972829      -0.26306347
Zn       1.56967000       4.36645000      -2.62331000       0.07956311      -0.09695162       0.02356668
Zn       4.70900000       4.36645000      -2.62350000      -0.07913619       0.31627769      -0.03619675
Zn       1.56967000       4.36645000      -7.85787000       0.04109342      -0.03019384       0.18040764
Zn       4.70900000       4.36645000      -7.85805000      -0.07144247       0.00426321       0.15218914
Zn       1.89081000       6.25784000      -0.00506000      -0.62635068       0.17953651       0.18580929
Zn       4.97015000       6.32043000      -0.06339000      -0.40882711      -0.36077330       0.50314037
Zn       1.57415000       6.30732000      -5.15529000      -0.44241475       0.61102456      -0.26742417
Zn       4.60981000       6.41191000      -5.21822000       0.75348707       0.02959089       0.78728593
Zn       3.18641000       7.34436000      -2.47713000       0.38446918       0.91171947      -1.02770857
Zn       0.14037000       7.23539000      -2.55792000      -0.59468844       0.26619658       0.32817184
Zn       3.14460000       7.36947000      -7.80737000       0.03142411      -0.57661822       0.27709495
Zn       6.22239000       7.14929000      -7.96255000       0.38625302       0.35151558       0.66684335
Zn       6.22346000       9.35284000     -10.22328000       0.36306395       0.83669933      -0.38357407
Zn       3.17990000       9.31271000     -10.17774000      -0.24189291       1.15817311       0.50876130
Zn       6.26231000       9.54896000      -5.04479000       0.07688118      -0.21770747       0.60178619
Zn       3.07338000       9.50102000      -4.98201000      -0.13766105       0.01817614      -0.26241877
Zn       1.61808000       9.97819000      -2.56158000      -0.78425406       0.75835995      -1.08214052
Zn       4.60861000       9.89455000      -2.58396000       1.03380230       0.09183052      -0.22319654
Zn       1.49933000       9.93450000      -7.73857000       0.06687012       0.09951738      -1.17813374
Zn       4.76316000       9.96807000      -7.69514000      -0.81549319       1.17669463      -1.55400342
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.69413952 magmom=0.0006434 free_energy=-279.69481243 stress="-0.010424840746746216 -0.0010540313084563518 -0.000741549785819968 -0.0010540313084563518 0.024760878810097288 0.0016248281595197275 -0.000741549785819968 0.0016248281595197275 0.007146016663433266" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00036711       0.01482762       0.72958892
O        4.70901000       0.37493000      -1.99708000       0.00137377       0.00462912       0.72999492
O        1.56967000       0.37493000      -7.23145000      -0.00150425       0.01378264       0.71595669
O        4.70901000       0.37493000      -7.23163000       0.00229439       0.02157887       0.71526709
O        3.13933000       1.37281000      -4.61426000      -0.00826765      -0.16480212       0.10313051
O        6.27867000       1.37281000      -4.61445000       0.00795090      -0.15035061       0.10195975
O        3.13933000       1.37281000      -9.84882000       0.00401049      -0.14361045       0.10608690
O        6.27867000       1.37281000      -9.84900000       0.00957944      -0.13465708       0.10793490
O        0.00000000       3.36856000      -1.99680000       0.01129120      -0.40722268       0.06072166
O        3.13934000       3.36856000      -1.99698000       0.04863885      -0.43032649       0.06991031
O        0.00000000       3.36856000      -7.23136000       0.04861079      -0.34814628      -0.02260601
O        3.13934000       3.36856000      -7.23154000      -0.07987412      -0.39108305      -0.01250859
O        1.56967000       4.36645000      -4.61417000       0.01041607       0.62604622      -0.00845270
O        4.70900000       4.36645000      -4.61435000      -0.07463557       0.69095684       0.03377503
O        1.56967000       4.36645000      -9.84873000       0.17249742       0.24988122       0.21769539
O        4.70900000       4.36645000      -9.84891000       0.14129750       0.34239928       0.03537523
O        1.61483000       6.24122000      -1.91393000       0.74828253      -0.17462551      -0.29890374
O        4.78261000       6.31143000      -1.92177000      -0.97204958      -0.74217511      -0.40246805
O        1.53107000       6.34912000      -7.16978000       0.38049686      -0.65265881      -0.04848970
O        4.66440000       6.25242000      -7.22569000       0.20673250       0.46174017       0.45417347
O        3.05934000       7.43684000      -4.46036000       0.44068717       0.53574008      -0.22709165
O        6.15645000       7.47067000      -4.47278000       1.08474100      -0.03699915      -0.17562369
O        3.35206000       7.34065000      -9.76218000      -0.06655769       0.48640548       0.30039860
O        0.25777000       7.31999000      -9.94188000      -0.80070032       0.49758222       1.04654021
O        0.01205000       9.11462000      -1.82251000      -0.01760053       0.82388136       0.11472350
O        3.11604000       9.29101000      -1.67009000       0.00850909      -0.39568754      -0.39973153
O        0.07986000       9.13966000      -6.95947000      -1.48180688      -0.05441808      -0.09263617
O        3.05220000       9.28758000      -6.97351000       1.22732782       0.04466950      -0.20783554
O        1.48355000      10.54169000      -4.36632000       0.92871353      -0.04713697       0.09072208
O        4.77075000      10.54598000      -4.29124000      -1.42373746      -0.18231743      -0.91645103
O        1.51796000      10.33663000      -9.66914000       0.50863397      -0.23033886       0.58612771
O        4.71056000      10.37254000      -9.53404000       0.49192206       0.31380843       0.12245192
Zn       1.56967000       0.37493000      -0.00603000       0.00085112       0.99608354      -1.40215517
Zn       4.70901000       0.37493000      -0.00622000      -0.00268431       0.99770516      -1.40472869
Zn       1.56967000       0.37493000      -5.24059000       0.00270554       1.00342775      -1.38874085
Zn       4.70901000       0.37493000      -5.24077000      -0.00253695       1.00958324      -1.38690564
Zn       3.13933000       1.37281000      -2.62340000       0.00556418      -0.18064077       0.66701977
Zn       6.27867000       1.37281000      -2.62359000      -0.00383423      -0.18210474       0.66802329
Zn       3.13933000       1.37281000      -7.85796000      -0.00418748      -0.19368414       0.67829303
Zn       6.27867000       1.37281000      -7.85814000       0.00250107      -0.20294562       0.67550691
Zn       0.00000000       3.36856000      -0.00594000      -0.02039154      -0.42648734      -0.26572742
Zn       3.13934000       3.36856000      -0.00613000       0.05354153      -0.47405081      -0.25656551
Zn       0.00000000       3.36856000      -5.24050000      -0.09019042      -0.27627779      -0.18112347
Zn       3.13934000       3.36856000      -5.24068000       0.10260770      -0.32906880      -0.18130453
Zn       1.56967000       4.36645000      -2.62331000       0.02875172       0.02693202       0.00817027
Zn       4.70900000       4.36645000      -2.62350000      -0.01116735       0.22577163      -0.03928696
Zn       1.56967000       4.36645000      -7.85787000       0.03479985       0.19906866       0.18149140
Zn       4.70900000       4.36645000      -7.85805000      -0.07875685      -0.08595081       0.06531883
Zn       1.85349000       6.28796000     -10.44268000      -0.24508483      -0.12191635       0.24478995
Zn       4.92212000       6.32207000      -0.00744000      -0.16286258      -0.24916659       0.71915135
Zn       1.63357000       6.36894000      -5.20663000      -1.15830895      -0.01562060       0.49704324
Zn       4.69010000       6.47653000      -5.19707000      -0.02578733      -0.57386181      -0.00186240
Zn       3.19438000       7.32167000      -2.50462000      -0.17333253      -0.05810153       0.10835627
Zn       0.07323000       7.20950000      -2.50136000       0.19501430       0.77877832      -0.80630241
Zn       3.11063000       7.34594000      -7.76503000       0.12951610       0.04226162      -0.28192278
Zn       6.25843000       7.16666000      -7.96318000      -0.22242694       0.41694700      -0.07359009
Zn       6.20492000       9.45613000     -10.33639000       0.67991867      -0.48996494      -0.09885638
Zn       3.22732000       9.43183000     -10.18360000      -1.30383096      -0.41124988       0.04303178
Zn       6.23957000       9.64913000      -5.07738000      -0.03972522      -1.11625785       0.34725634
Zn       3.05380000       9.58145000      -5.04062000       0.52584244       0.01158490       0.62003068
Zn       1.60532000      10.06089000      -2.56015000      -0.60507301      -0.30838796      -0.00790527
Zn       4.66276000       9.93088000      -2.56850000       0.57330410      -0.16679275       0.15578928
Zn       1.48405000      10.02768000      -7.77621000       0.58742428       0.43403627      -1.64663211
Zn       4.77613000      10.06475000      -7.69834000      -0.32980154      -0.72102184       0.11460088
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.27951697 magmom=7.37e-05 free_energy=-279.28166629 stress="-0.009941171137578492 0.00013093964003497213 0.00046222659249029537 0.00013093964003497213 0.02620161144845486 0.00038737705440371385 0.00046222659249029537 0.00038737705440371385 0.0013712024701140865" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00027059      -0.01907879       0.74635082
O        4.70901000       0.37493000      -1.99708000       0.00110163      -0.01613442       0.74576447
O        1.56967000       0.37493000      -7.23145000      -0.00405205       0.00784024       0.70092832
O        4.70901000       0.37493000      -7.23163000       0.00453190       0.00984562       0.70186298
O        3.13933000       1.37281000      -4.61426000      -0.00147471      -0.19836658       0.09201978
O        6.27867000       1.37281000      -4.61445000       0.00415456      -0.19235473       0.08782425
O        3.13933000       1.37281000      -9.84882000       0.00823587      -0.11971952       0.11703978
O        6.27867000       1.37281000      -9.84900000       0.00256671      -0.11903891       0.12103502
O        0.00000000       3.36856000      -1.99680000       0.02001051      -0.61434171       0.12219233
O        3.13934000       3.36856000      -1.99698000       0.00809226      -0.61574998       0.12468059
O        0.00000000       3.36856000      -7.23136000      -0.00372346      -0.28978219      -0.08264379
O        3.13934000       3.36856000      -7.23154000      -0.01305940      -0.38557745      -0.07096550
O        1.56967000       4.36645000      -4.61417000       0.02284684       0.66577624       0.03413515
O        4.70900000       4.36645000      -4.61435000       0.02328253       0.76149489      -0.07200122
O        1.56967000       4.36645000      -9.84873000       0.13441944       0.37132455       0.35552678
O        4.70900000       4.36645000      -9.84891000       0.07956000       0.33557037       0.21074953
O        1.58584000       6.17354000      -1.84558000       0.30408192       1.11651743      -0.73389180
O        4.73472000       6.14730000      -1.93567000      -0.25263939       1.53965064       0.51074628
O        1.58306000       6.31426000      -7.10206000      -0.68439600      -0.50458194      -1.12835515
O        4.63976000       6.34522000      -7.21403000       1.05975580      -0.46441642       0.55494250
O        3.10727000       7.49786000      -4.46529000       0.50971461       0.01325526      -0.28350977
O        0.01743000       7.50718000      -4.55703000       0.33117363       0.05652201       1.03546764
O        3.28535000       7.42210000      -9.66874000       0.03442707      -0.01361878      -0.74106081
O        0.16194000       7.37536000      -9.83161000      -0.23344965       0.13441960      -0.52994070
O        6.25351000       9.24011000      -1.78352000       1.19815685      -0.61433948      -1.19685330
O        3.16819000       9.29424000      -1.74194000      -0.66177516      -0.11514190       0.19298541
O        0.06348000       9.21419000      -6.96245000      -0.25610596       0.46922175      -0.48929901
O        3.12931000       9.34443000      -6.99750000      -0.15051004       0.29032092      -0.41197341
O        1.56772000      10.43526000      -4.33137000      -1.17092283       0.87015102      -0.57665855
O        4.61674000      10.55964000      -4.36724000       0.65116799      -0.17261751       0.28165210
O        1.56497000      10.19977000      -9.62794000      -0.30204855       0.92576098      -1.97049062
O        4.81162000      10.33926000      -9.53499000      -0.40739768       0.73735735      -0.24120540
Zn       1.56967000       0.37493000      -0.00603000       0.00124944       1.00170057      -1.41910683
Zn       4.70901000       0.37493000      -0.00622000      -0.00347727       1.00004651      -1.41894437
Zn       1.56967000       0.37493000      -5.24059000       0.00117637       1.02565735      -1.36660303
Zn       4.70901000       0.37493000      -5.24077000      -0.00226825       1.02686266      -1.36685473
Zn       3.13933000       1.37281000      -2.62340000       0.00037077      -0.10950217       0.67364818
Zn       6.27867000       1.37281000      -2.62359000      -0.00048349      -0.10656863       0.67477897
Zn       3.13933000       1.37281000      -7.85796000      -0.00179385      -0.18711927       0.68242808
Zn       6.27867000       1.37281000      -7.85814000      -0.00000413      -0.20993006       0.67589512
Zn       0.00000000       3.36856000      -0.00594000       0.03475160      -0.45028553      -0.38613764
Zn       3.13934000       3.36856000      -0.00613000      -0.01088567      -0.49101866      -0.36930606
Zn       0.00000000       3.36856000      -5.24050000      -0.03772063      -0.20056419      -0.09736596
Zn       3.13934000       3.36856000      -5.24068000       0.04557828      -0.20284222      -0.11981583
Zn       1.56967000       4.36645000      -2.62331000       0.01632213      -0.22114630      -0.14223340
Zn       4.70900000       4.36645000      -2.62350000      -0.03353829      -0.75178570      -0.37186814
Zn       1.56967000       4.36645000      -7.85787000       0.05082349       0.13209181       0.24493878
Zn       4.70900000       4.36645000      -7.85805000      -0.09374063       0.29034028       0.32768230
Zn       1.79542000       6.31761000     -10.39230000      -0.20004162       0.14958775       0.37705707
Zn       4.85645000       6.30952000     -10.37718000      -0.34364103       0.11741363       0.01044370
Zn       1.63398000       6.43906000      -5.22751000      -0.46615170      -0.22668118       1.35385221
Zn       4.77648000       6.51364000      -5.17129000      -0.56207895      -0.61749841      -0.23932477
Zn       3.19526000       7.30210000      -2.53552000      -0.39860901      -0.22824315       0.32947362
Zn       0.00802000       7.22081000      -2.47895000       0.44049724       0.04700150      -0.74095326
Zn       3.08033000       7.32545000      -7.73349000       0.22835840       0.78520141      -0.16024879
Zn       0.00893000       7.21109000      -7.95771000      -0.20559609       0.22248365       1.12347144
Zn       6.22689000       9.54578000     -10.45435000       0.62662317      -0.69077459       1.81397592
Zn       3.21256000       9.54250000     -10.18702000       0.29083462      -1.11587126      -0.61113654
Zn       6.21402000       9.69782000      -5.08731000      -0.02744489      -0.67193052       0.45120732
Zn       3.06638000       9.66546000      -5.07583000       0.76503429      -1.07301745      -0.21365576
Zn       1.55756000      10.13498000      -2.55852000       0.49333528      -0.90105537       0.94185143
Zn       4.75256000       9.96801000      -2.55654000      -1.01592247       0.61735050      -1.41507475
Zn       1.49668000      10.14184000      -7.88362000       0.20732046      -0.92130499       2.20685554
Zn       4.76524000      10.13582000      -7.70421000      -0.05487342      -0.88876653       0.34401546
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-278.93078212 magmom=0.0005145 free_energy=-278.9318268 stress="-0.012912571405311072 -0.00045057342656737887 0.0002153144825117648 -0.00045057342656737887 0.027081259535752678 0.0009419388789024078 0.0002153144825117648 0.0009419388789024078 0.011003797728116245" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00515739      -0.00992422       0.74874632
O        4.70901000       0.37493000      -1.99708000       0.00511428      -0.00073959       0.74860643
O        1.56967000       0.37493000      -7.23145000       0.00381314       0.02453353       0.70078341
O        4.70901000       0.37493000      -7.23163000      -0.00267132       0.00895914       0.70286628
O        3.13933000       1.37281000      -4.61426000       0.00282282      -0.18412741       0.09767303
O        6.27867000       1.37281000      -4.61445000       0.00550607      -0.19074194       0.10580451
O        3.13933000       1.37281000      -9.84882000       0.00976160      -0.08370664       0.11081914
O        6.27867000       1.37281000      -9.84900000      -0.00366042      -0.07399521       0.10263058
O        0.00000000       3.36856000      -1.99680000       0.00599087      -0.42815793       0.14378068
O        3.13934000       3.36856000      -1.99698000      -0.01713695      -0.54966973       0.14662489
O        0.00000000       3.36856000      -7.23136000      -0.06725324      -0.46492890      -0.09004845
O        3.13934000       3.36856000      -7.23154000       0.09319300      -0.36449999      -0.08892647
O        1.56967000       4.36645000      -4.61417000       0.06179901       0.81545300       0.01753507
O        4.70900000       4.36645000      -4.61435000       0.12471487       0.81037167       0.10535651
O        1.56967000       4.36645000      -9.84873000       0.07739710       0.55405606       0.09137865
O        4.70900000       4.36645000      -9.84891000       0.00013803       0.26769654       0.37884948
O        1.62665000       6.30938000      -1.92074000      -0.65533303      -0.41899953       0.45284853
O        4.61665000       6.23695000      -1.85565000       1.20055939       0.06944949       0.12194902
O        1.52607000       6.18497000      -7.22771000       0.53025021       1.30179893       0.79982543
O        4.80485000       6.36417000      -7.08896000      -0.95874231      -0.24256669      -0.61600103
O        3.27751000       7.57365000      -4.54060000      -0.32964063      -0.36850040      -0.23867025
O        0.23588000       7.56523000      -4.43353000      -1.55363879      -0.02646786      -0.20344472
O        3.21254000       7.50963000      -9.69400000      -0.08721795      -0.43792944       0.23705048
O        6.26623000       7.47680000      -9.79983000       0.66401859      -0.25367057      -0.44155546
O        0.10887000       9.25551000      -1.93685000      -1.92830294      -0.97270684       0.91657411
O        3.11483000       9.27298000      -1.79987000       0.89385242       0.39961514      -0.03865267
O        6.26411000       9.37269000      -7.04631000       1.52688075      -0.43388062       0.43589106
O        3.16228000       9.45047000      -7.10277000      -1.56177940      -0.46841949       0.34248948
O        1.47771000      10.49889000      -4.40078000       0.62235267       0.29851834       0.21838897
O        4.58652000      10.56437000      -4.40347000       0.95845041       0.38002176       0.23519727
O        1.55662000      10.28320000      -9.85557000       0.42229191       1.45144074       1.67193016
O        4.84650000      10.47358000      -9.58347000      -0.71038193       0.02417391      -0.24258394
Zn       1.56967000       0.37493000      -0.00603000       0.00197080       0.99417016      -1.42089796
Zn       4.70901000       0.37493000      -0.00622000      -0.00314725       0.98944047      -1.41893960
Zn       1.56967000       0.37493000      -5.24059000      -0.00196017       1.02053691      -1.37525203
Zn       4.70901000       0.37493000      -5.24077000       0.00030069       1.02063171      -1.37837186
Zn       3.13933000       1.37281000      -2.62340000      -0.00151863      -0.13016825       0.66406529
Zn       6.27867000       1.37281000      -2.62359000       0.00030068      -0.15936611       0.65137929
Zn       3.13933000       1.37281000      -7.85796000       0.00389878      -0.19566397       0.69784921
Zn       6.27867000       1.37281000      -7.85814000      -0.00383465      -0.17330794       0.70839664
Zn       0.00000000       3.36856000      -0.00594000       0.08930031      -0.45619531      -0.36802225
Zn       3.13934000       3.36856000      -0.00613000      -0.07503717      -0.48956584      -0.39632357
Zn       0.00000000       3.36856000      -5.24050000      -0.01117778      -0.19495428      -0.15359501
Zn       3.13934000       3.36856000      -5.24068000       0.00645254      -0.17188010      -0.12910537
Zn       1.56967000       4.36645000      -2.62331000       0.05152613       0.39181776       0.06882715
Zn       4.70900000       4.36645000      -2.62350000      -0.05696976       0.12916348      -0.02855030
Zn       1.56967000       4.36645000      -7.85787000       0.00016768      -0.64546232       0.04763563
Zn       4.70900000       4.36645000      -7.85805000       0.03634611       0.29639335       0.52785348
Zn       1.71588000       6.35972000     -10.31796000      -0.54674039       0.31991493      -0.56952105
Zn       4.76156000       6.30362000     -10.26183000      -0.27326669       0.48973973      -0.57193153
Zn       1.60912000       6.50197000      -5.18410000       0.82188815      -0.77493009      -0.03849337
Zn       4.84507000       6.51921000      -5.15258000       0.10579425      -0.23789948       0.48650691
Zn       3.17162000       7.27407000      -2.55498000      -0.34858928       0.96466824      -0.33915275
Zn       6.24045000       7.24323000      -2.49847000       0.25366467      -0.20756319       0.16665718
Zn       3.06451000       7.34241000      -7.70881000       0.80559015       0.10258843      -0.09128868
Zn       0.03024000       7.27938000      -7.89400000      -0.14309125       0.59583371       0.25652974
Zn       0.00014000       9.60009000      -0.03287000      -1.21684617      -1.17468909       0.48665021
Zn       3.21419000       9.59993000     -10.22764000       1.34900989      -0.92457712      -0.70616639
Zn       6.18361000       9.70685000      -5.07595000       0.22873055      -0.67860756      -0.10824334
Zn       3.10741000       9.69963000      -5.12271000      -1.09463838      -0.83008857       0.15263289
Zn       1.54164000      10.17406000      -2.52091000       2.19517298       0.38073257      -1.41902634
Zn       4.80071000      10.03655000      -2.61258000      -1.37394570      -0.32190683      -0.13020311
Zn       1.52807000      10.22408000      -7.92581000      -0.07803139      -0.76761125      -0.42445956
Zn       4.75000000      10.17203000      -7.70482000      -0.04931058       0.40635058      -1.52115602
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-278.88517508 magmom=0.0004155 free_energy=-278.8856143 stress="-0.00653339829336249 0.0005651150243023194 0.000444529517378912 0.0005651150243023194 0.03161934067837323 0.0015704165991035789 0.000444529517378912 0.0015704165991035789 0.014410219703787605" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00094287       0.02407936       0.73836934
O        4.70901000       0.37493000      -1.99708000       0.00008775       0.02477406       0.73828970
O        1.56967000       0.37493000      -7.23145000       0.00406657       0.02481258       0.70847477
O        4.70901000       0.37493000      -7.23163000      -0.00417207       0.02211582       0.70869962
O        3.13933000       1.37281000      -4.61426000       0.00361785      -0.14816987       0.10451955
O        6.27867000       1.37281000      -4.61445000       0.00476087      -0.16454551       0.10833379
O        3.13933000       1.37281000      -9.84882000       0.00752738      -0.08498442       0.10254143
O        6.27867000       1.37281000      -9.84900000      -0.00977429      -0.07820840       0.09801232
O        0.00000000       3.36856000      -1.99680000      -0.01834698      -0.34355297       0.10902679
O        3.13934000       3.36856000      -1.99698000       0.01540564      -0.38902872       0.10452704
O        0.00000000       3.36856000      -7.23136000      -0.00580741      -0.41577130      -0.03811828
O        3.13934000       3.36856000      -7.23154000       0.04534402      -0.33220766      -0.03950638
O        1.56967000       4.36645000      -4.61417000       0.05838000       0.95591817       0.06328543
O        4.70900000       4.36645000      -4.61435000       0.17100840       0.86774839       0.25586033
O        1.56967000       4.36645000      -9.84873000       0.01682130       0.72297208       0.11490873
O        4.70900000       4.36645000      -9.84891000      -0.04869653       0.29939242       0.38858842
O        1.55994000       6.38200000      -1.92012000       0.39465280      -0.97424857       0.33058497
O        4.69725000       6.38589000      -1.74630000      -0.73161497      -1.06071016      -0.60483118
O        1.55510000       6.28278000      -7.21795000       0.10006769       0.16619663       0.76949038
O        4.80778000       6.32968000      -7.08063000      -0.56124936       0.16982094      -0.68665715
O        3.37058000       7.58191000      -4.65980000      -1.23093879      -0.09867024       0.66787764
O        0.16758000       7.60362000      -4.37400000      -0.27756255      -0.29051255      -1.49163865
O        3.12122000       7.51526000      -9.68840000       0.15164914       0.07464161       0.30137561
O        6.22056000       7.53109000      -9.85759000       0.40522327      -0.21185589       0.97584233
O        6.26380000       9.13761000      -1.95948000       0.66213029       1.50119882       0.67307171
O        3.20719000       9.33027000      -1.85794000      -0.38034296      -0.04248227       0.31903353
O        0.12540000       9.46273000      -7.06174000      -1.44360062      -0.62896309       0.28768431
O        2.97753000       9.46215000      -7.13745000       2.05106854      -0.61241488       0.62514862
O        1.47871000      10.64009000      -4.42818000       0.80067224      -0.65370043       0.47087400
O        4.72795000      10.66082000      -4.42107000      -1.31264627       0.10425229      -0.86463050
O        1.58133000      10.65265000      -9.83216000       0.06167664      -0.86071627      -0.27168525
O        4.74740000      10.63226000      -9.67513000       0.59322584      -0.55948430       0.48322527
Zn       1.56967000       0.37493000      -0.00603000       0.00002081       0.98579651      -1.41141662
Zn       4.70901000       0.37493000      -0.00622000      -0.00197870       0.97994862      -1.41091784
Zn       1.56967000       0.37493000      -5.24059000      -0.00513247       1.00115577      -1.38979172
Zn       4.70901000       0.37493000      -5.24077000       0.00195576       1.00140410      -1.39023476
Zn       3.13933000       1.37281000      -2.62340000      -0.00052830      -0.18952450       0.65761011
Zn       6.27867000       1.37281000      -2.62359000      -0.00176555      -0.19250924       0.65226786
Zn       3.13933000       1.37281000      -7.85796000      -0.00076206      -0.20653794       0.69163709
Zn       6.27867000       1.37281000      -7.85814000       0.00010014      -0.18557715       0.70124374
Zn       0.00000000       3.36856000      -0.00594000       0.09206008      -0.37435464      -0.32264674
Zn       3.13934000       3.36856000      -0.00613000      -0.09413774      -0.41971251      -0.32458695
Zn       0.00000000       3.36856000      -5.24050000      -0.00074067      -0.24742759      -0.19401239
Zn       3.13934000       3.36856000      -5.24068000      -0.00406848      -0.19304386      -0.18192447
Zn       1.56967000       4.36645000      -2.62331000       0.00679131       0.63018291       0.20281434
Zn       4.70900000       4.36645000      -2.62350000      -0.03458834       0.61178224       0.27073554
Zn       1.56967000       4.36645000      -7.85787000      -0.03305038       0.04433648       0.21742053
Zn       4.70900000       4.36645000      -7.85805000       0.06499213       0.33426929       0.51977922
Zn       1.59957000       6.42173000     -10.26849000      -0.48982506      -0.04200364      -0.87517992
Zn       4.64622000       6.32539000     -10.17139000       0.26403088       0.55295901      -0.84679265
Zn       1.62130000       6.53055000      -5.13082000       0.56435818      -0.47405464      -0.20246503
Zn       4.92239000       6.50705000      -5.11130000      -0.04147021      -0.60519354      -0.11299629
Zn       3.13084000       7.29045000      -2.58894000       0.32943076       0.53929089      -0.00217009
Zn       6.20566000       7.25452000      -2.50863000       0.27610924      -0.06115668       0.64695640
Zn       3.09263000       7.37227000      -7.68773000       0.78845420       0.28265499      -0.00227108
Zn       0.04221000       7.38550000      -7.80615000      -0.31216394       0.52449213      -0.48570486
Zn       0.00830000       9.59893000      -0.04001000       0.04182729       0.02498157       0.85333123
Zn       3.27986000       9.60745000     -10.31145000      -0.93686166      -0.24278618      -0.23340655
Zn       6.17240000       9.67474000      -5.06832000       1.35835177      -0.49259145      -0.28179258
Zn       3.10285000       9.68799000      -5.16568000      -0.31501366       0.26148930       0.72139925
Zn       1.62104000      10.21572000      -2.54362000      -0.18301132      -0.64398439      -0.91014339
Zn       4.77391000      10.09496000      -2.68245000      -0.33152884      -0.28554557       0.34302721
Zn       1.55352000      10.27544000      -7.98907000      -0.48668866       0.54917479      -1.31804142
Zn       4.73215000      10.21711000      -7.77773000      -0.03685704      -0.47561074      -0.83230543
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-278.85516276 magmom=0.0013053 free_energy=-278.85606916 stress="-0.002913379585871935 0.00014163383552975137 -0.0001456894433295678 0.00014163383552975137 0.03420215584136928 -0.00032558585815559545 -0.0001456894433295678 -0.00032558585815559545 0.012429267910585655" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00159869       0.01461972       0.72947315
O        4.70901000       0.37493000      -1.99708000       0.00111216       0.01188122       0.72979894
O        1.56967000       0.37493000      -7.23145000      -0.00013827       0.03095243       0.72064871
O        4.70901000       0.37493000      -7.23163000       0.00046188       0.02751487       0.71737419
O        3.13933000       1.37281000      -4.61426000       0.01224871      -0.12125250       0.09723345
O        6.27867000       1.37281000      -4.61445000      -0.00354866      -0.14030876       0.09816803
O        3.13933000       1.37281000      -9.84882000       0.00420034      -0.10946549       0.10961042
O        6.27867000       1.37281000      -9.84900000      -0.01028302      -0.10146190       0.10937326
O        0.00000000       3.36856000      -1.99680000      -0.05612002      -0.43361612       0.05684178
O        3.13934000       3.36856000      -1.99698000       0.03041518      -0.46528741       0.04765949
O        0.00000000       3.36856000      -7.23136000       0.03346837      -0.33938757       0.02047964
O        3.13934000       3.36856000      -7.23154000      -0.02867265      -0.36486128       0.02366114
O        1.56967000       4.36645000      -4.61417000       0.01396617       0.90260168       0.16017912
O        4.70900000       4.36645000      -4.61435000       0.20507201       1.02958792       0.17141058
O        1.56967000       4.36645000      -9.84873000      -0.05296930       0.84653432       0.30835964
O        4.70900000       4.36645000      -9.84891000      -0.06896565       0.55358230       0.26337698
O        1.54581000       6.27148000      -1.85588000       0.13822255       0.55929283      -0.39026001
O        4.66346000       6.32182000      -1.76239000      -0.46145676      -0.14433100      -0.56100271
O        1.59392000       6.43511000      -7.05292000      -0.62612403      -0.68510815      -0.59679796
O        4.70230000       6.32599000      -7.20609000       0.84297341       0.02145203       0.46809520
O        3.23478000       7.55599000      -4.63082000       0.44714237      -0.00182968       0.90858437
O        0.04202000       7.60354000      -4.55620000       0.95080412       0.44106978       1.09931559
O        3.05831000       7.53229000      -9.63489000       0.02123418       0.31822163      -0.59301724
O        6.24945000       7.54831000      -9.73241000      -0.67718354       0.27574883       0.09827429
O        6.23210000       9.27212000      -1.86419000       0.76575777       0.27259004      -0.97760648
O        3.22887000       9.37355000      -1.84843000      -0.44037258      -0.60424160      -0.02902054
O        0.05116000       9.43641000      -7.04182000       0.14789372       0.39958555      -0.67451383
O        3.11836000       9.38122000      -7.08993000      -0.19131459       0.61311386      -0.69850019
O        1.62902000      10.65710000      -4.37601000      -1.11112676      -0.40239064      -0.79170494
O        4.65054000      10.74696000      -4.57849000       0.49714432      -1.01142266       0.74254353
O        1.64654000      10.86368000      -9.83787000      -0.14045013      -1.45177180      -0.84932811
O        4.75315000      10.66630000      -9.68980000       0.46031203      -0.57824074      -0.47926860
Zn       1.56967000       0.37493000      -0.00603000       0.00133485       0.99298156      -1.40876361
Zn       4.70901000       0.37493000      -0.00622000      -0.00218825       0.98828808      -1.40943700
Zn       1.56967000       0.37493000      -5.24059000      -0.00436179       0.99902827      -1.39441085
Zn       4.70901000       0.37493000      -5.24077000       0.00202408       0.99488026      -1.39106100
Zn       3.13933000       1.37281000      -2.62340000      -0.00126799      -0.16684317       0.68280931
Zn       6.27867000       1.37281000      -2.62359000      -0.00089548      -0.17161111       0.67654615
Zn       3.13933000       1.37281000      -7.85796000      -0.00492367      -0.19570037       0.67659092
Zn       6.27867000       1.37281000      -7.85814000       0.00413607      -0.20149381       0.67766677
Zn       0.00000000       3.36856000      -0.00594000       0.05988290      -0.30247395      -0.30260400
Zn       3.13934000       3.36856000      -0.00613000      -0.07033808      -0.33359905      -0.31066881
Zn       0.00000000       3.36856000      -5.24050000       0.08694533      -0.31766821      -0.21708680
Zn       3.13934000       3.36856000      -5.24068000      -0.07795757      -0.22637091      -0.23777309
Zn       1.56967000       4.36645000      -2.62331000       0.01712734       0.29158895       0.19677544
Zn       4.70900000       4.36645000      -2.62350000      -0.06363752       0.44144302       0.39464209
Zn       1.56967000       4.36645000      -7.85787000       0.00363599       0.60215547       0.33781679
Zn       4.70900000       4.36645000      -7.85805000       0.01993823       0.41421439       0.39054393
Zn       1.46629000       6.47715000     -10.26805000       0.56244606      -0.65715149      -0.62492467
Zn       4.54951000       6.37458000     -10.13136000       0.64066563       0.09159570      -0.82332421
Zn       1.66399000       6.52726000      -5.09206000      -0.13441813      -0.76375056      -0.28807996
Zn       4.97972000       6.45854000      -5.08211000      -2.05617606      -1.26223429      -1.24359678
Zn       3.10549000       7.33596000      -2.62364000       0.14595114      -0.23547188       0.44419743
Zn       6.19022000       7.26581000      -2.48771000       0.48535854       0.35180841       0.14424483
Zn       3.16070000       7.41626000      -7.66694000      -0.08555885       0.33003710       0.21052021
Zn       0.03864000       7.51185000      -7.74278000      -0.08884118      -0.41487811       0.28152878
Zn       0.00908000       9.59282000     -10.46763000       0.33532118       0.56415911       1.35020352
Zn       3.30248000       9.59950000     -10.40143000      -0.87592261       0.15379453       0.83850382
Zn       6.22382000       9.62171000      -5.07259000       0.46471707       0.65860460       0.17129623
Zn       3.08074000       9.68403000      -5.17048000       0.32351343      -0.14063957       0.12015630
Zn       1.69843000      10.22519000      -2.61286000      -0.83335790      -0.61118879       0.55501416
Zn       4.73009000      10.13880000      -2.74286000       0.39683342       0.31170353      -1.01302853
Zn       1.55735000      10.33302000      -8.09920000       0.01865140      -0.98046089       1.00352210
Zn       4.71164000      10.23683000      -7.89151000       0.02925780      -0.56811853       0.47273964
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-278.91828443 magmom=-0.0001776 free_energy=-278.91928327 stress="-0.003861195307488037 0.0011573605593334095 -0.00020214547871649983 0.0011573605593334095 0.03226644844198691 -0.0012809778168996237 -0.00020214547871649983 -0.0012809778168996237 0.010978714064131725" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00625321      -0.00628994       0.72628789
O        4.70901000       0.37493000      -1.99708000       0.00340402       0.00135566       0.72612378
O        1.56967000       0.37493000      -7.23145000       0.00209922       0.02849060       0.72847068
O        4.70901000       0.37493000      -7.23163000      -0.00385061       0.02415291       0.72560641
O        3.13933000       1.37281000      -4.61426000       0.01629171      -0.10311381       0.08199770
O        6.27867000       1.37281000      -4.61445000      -0.00773221      -0.12362540       0.08968102
O        3.13933000       1.37281000      -9.84882000       0.00148257      -0.13071640       0.12578061
O        6.27867000       1.37281000      -9.84900000      -0.01224536      -0.12495703       0.11839138
O        0.00000000       3.36856000      -1.99680000      -0.04325560      -0.47515087       0.01356222
O        3.13934000       3.36856000      -1.99698000      -0.04458106      -0.61060640       0.00914898
O        0.00000000       3.36856000      -7.23136000       0.01433402      -0.34746359       0.06237859
O        3.13934000       3.36856000      -7.23154000      -0.01464499      -0.30498299       0.06057446
O        1.56967000       4.36645000      -4.61417000       0.03918995       0.82226495       0.16301770
O        4.70900000       4.36645000      -4.61435000       0.17599764       0.84676780      -0.00303251
O        1.56967000       4.36645000      -9.84873000      -0.13039837       0.90848461       0.32633060
O        4.70900000       4.36645000      -9.84891000      -0.12075858       0.82585506       0.24539700
O        1.55839000       6.26745000      -1.86195000      -0.55497371       0.57599444      -0.05850480
O        4.54364000       6.22898000      -1.88461000       0.99609442       0.78608920       0.33906220
O        1.52382000       6.44139000      -7.01919000       0.48719896      -0.23074943      -0.86830803
O        4.75456000       6.33289000      -7.23154000       0.10809209       0.06612583       0.71278200
O        3.18563000       7.53786000      -4.45806000       0.83347727       0.17596328      -1.67787139
O        0.07136000       7.63892000      -4.54110000      -0.29259021      -0.88721157       0.60983975
O        3.00593000       7.60679000      -9.68715000      -0.09644618      -0.22725364       0.04079654
O        6.15987000       7.60216000      -9.61047000      -0.10671324      -0.24047458      -1.13856477
O        0.07267000       9.48100000      -1.93032000      -0.83675597      -0.59524035       0.14680965
O        3.17461000       9.29578000      -1.85904000       0.91126292       0.04570124      -0.65259539
O        6.27762000       9.49502000      -7.13360000       1.05560790       0.69618170       0.12601902
O        3.22407000       9.41407000      -7.15152000      -1.47594839       0.33182759       0.14861311
O        1.56007000      10.58020000      -4.47101000      -0.05752123       0.20771423      -0.13435580
O        4.65470000      10.63750000      -4.60721000       0.41485318      -0.17073920      -0.40085250
O        1.67784000      10.73981000      -9.99629000      -0.04979651      -0.75098483       0.64449219
O        4.84164000      10.58563000      -9.78340000      -1.04215922       0.40793155      -0.03852490
Zn       1.56967000       0.37493000      -0.00603000       0.00114961       0.99960492      -1.41397425
Zn       4.70901000       0.37493000      -0.00622000      -0.00209408       0.99616220      -1.41235738
Zn       1.56967000       0.37493000      -5.24059000      -0.00410953       0.99973157      -1.39410776
Zn       4.70901000       0.37493000      -5.24077000       0.00106425       0.99272602      -1.39167748
Zn       3.13933000       1.37281000      -2.62340000      -0.00687899      -0.12185304       0.71718489
Zn       6.27867000       1.37281000      -2.62359000       0.00233158      -0.15367226       0.70265099
Zn       3.13933000       1.37281000      -7.85796000      -0.00390147      -0.21333283       0.65594241
Zn       6.27867000       1.37281000      -7.85814000       0.00250061      -0.19528858       0.66431153
Zn       0.00000000       3.36856000      -0.00594000       0.04576964      -0.27083007      -0.29764636
Zn       3.13934000       3.36856000      -0.00613000      -0.05302488      -0.26979863      -0.34512463
Zn       0.00000000       3.36856000      -5.24050000       0.13658487      -0.39692730      -0.25837876
Zn       3.13934000       3.36856000      -5.24068000      -0.12194073      -0.32667121      -0.24389408
Zn       1.56967000       4.36645000      -2.62331000       0.04345183       0.26098624       0.27676866
Zn       4.70900000       4.36645000      -2.62350000      -0.08664789       0.21504723       0.40362711
Zn       1.56967000       4.36645000      -7.85787000      -0.05570093       0.69813373       0.28261161
Zn       4.70900000       4.36645000      -7.85805000       0.06698180       0.37571335       0.22401961
Zn       1.36690000       6.49751000     -10.30334000       0.60287430      -0.29587572      -0.23430320
Zn       4.49365000       6.42652000     -10.14204000       0.56298878      -0.25079659      -0.83642339
Zn       1.69733000       6.48236000      -5.07186000      -0.50208210      -0.50253619      -0.25284514
Zn       4.93804000       6.35588000      -5.11557000      -0.73123666       0.18803980      -0.43915329
Zn       3.09014000       7.36796000      -2.62398000      -0.05145769      -0.38360304       1.72376950
Zn       6.20108000       7.29411000      -2.46009000      -0.03084620       0.26262966      -0.10577430
Zn       3.22007000       7.47195000      -7.63905000      -0.82609231      -0.40951284      -0.22462867
Zn       0.03008000       7.60615000      -7.66943000       0.15982980      -0.98546386       0.36569371
Zn       0.03223000       9.61061000     -10.36917000       1.00230170      -0.53196086      -0.88138503
Zn       3.27410000       9.59787000     -10.44221000      -0.30663675      -0.05100013       0.74132098
Zn       0.02314000       9.60143000      -5.07243000      -0.38598430       0.07190033      -0.45178740
Zn       3.07549000       9.67114000      -5.16979000       0.30455266      -0.48003933      -0.39762781
Zn       1.72488000      10.20038000      -2.65679000      -0.75089596      -0.10995271       0.01954543
Zn       4.70880000      10.18894000      -2.84008000       0.44298343      -0.73059846       1.16067674
Zn       1.56019000      10.34011000      -8.16247000       0.10561598      -0.86543559       0.54776483
Zn       4.69556000      10.22671000      -7.98092000       0.27578839       0.06313356       0.09664754
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-278.6991385 magmom=-5.3e-06 free_energy=-278.69942592 stress="-0.01039793948664764 -0.000547663577541076 0.0002650932453301718 -0.000547663577541076 0.031085510663070092 -0.0012143216826048446 0.0002650932453301718 -0.0012143216826048446 0.013265964291369592" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00137406       0.00803697       0.71575099
O        4.70901000       0.37493000      -1.99708000      -0.00061995       0.01171663       0.71253426
O        1.56967000       0.37493000      -7.23145000       0.00542381       0.02862109       0.73265071
O        4.70901000       0.37493000      -7.23163000      -0.00582034       0.02339075       0.73298723
O        3.13933000       1.37281000      -4.61426000       0.00846420      -0.09255877       0.08748794
O        6.27867000       1.37281000      -4.61445000       0.00010656      -0.09751616       0.09365888
O        3.13933000       1.37281000      -9.84882000       0.00142334      -0.15382081       0.12121967
O        6.27867000       1.37281000      -9.84900000      -0.01537171      -0.15609552       0.11498899
O        0.00000000       3.36856000      -1.99680000       0.00654625      -0.40544195      -0.03609551
O        3.13934000       3.36856000      -1.99698000      -0.08786291      -0.42444883      -0.04097763
O        0.00000000       3.36856000      -7.23136000      -0.01634276      -0.38203452       0.11209594
O        3.13934000       3.36856000      -7.23154000       0.05176314      -0.24333342       0.09970969
O        1.56967000       4.36645000      -4.61417000       0.11303236       0.70252508       0.16220367
O        4.70900000       4.36645000      -4.61435000       0.05618602       0.10514005       0.12062725
O        1.56967000       4.36645000      -9.84873000      -0.18295263       0.82259719       0.11648509
O        4.70900000       4.36645000      -9.84891000      -0.18321073       0.90274268       0.27083424
O        1.47732000       6.38029000      -1.88545000       0.69572436      -0.70323480       0.19158777
O        4.61676000       6.28838000      -1.94572000       0.06055068      -0.02294410       0.71208936
O        1.54771000       6.38945000      -7.17129000       0.52590180       0.25607336       0.32112178
O        4.84198000       6.35793000      -7.11513000      -0.66057279       0.29328315      -0.73882900
O        3.31015000       7.54009000      -4.56733000      -0.55468536      -0.52741541      -0.29279635
O        0.07755000       7.50891000      -4.39689000       0.08874653      -0.39245135      -1.14963838
O        2.93599000       7.62981000      -9.74364000       0.16478943      -0.67817523       0.39263303
O        6.03483000       7.61414000      -9.69745000       0.57179009      -0.23623736       0.14591974
O        0.03692000       9.57290000      -1.98882000      -0.16661229      -0.70336092       0.69016645
O        3.28471000       9.24050000      -1.99676000      -0.42974680       0.90175801       0.40822342
O        0.12715000       9.68495000      -7.21561000      -1.43413369      -0.96573477       0.66208841
O        3.05405000       9.53440000      -7.21664000       0.90152048      -0.41588113       0.10735484
O        1.52388000      10.57332000      -4.59375000       1.43864022       0.44904040       1.07568535
O        4.74343000      10.47207000      -4.71262000      -0.56816208       0.44461938      -0.11361418
O        1.68264000      10.46464000     -10.04182000      -0.21416288       1.60775856       0.57515399
O        4.75034000      10.56927000      -9.90456000       0.34356571       0.24998546       0.48815241
Zn       1.56967000       0.37493000      -0.00603000      -0.00155978       1.00432416      -1.40327157
Zn       4.70901000       0.37493000      -0.00622000       0.00096879       1.00003362      -1.39891181
Zn       1.56967000       0.37493000      -5.24059000      -0.00285385       0.99146137      -1.39972561
Zn       4.70901000       0.37493000      -5.24077000      -0.00003661       0.98887368      -1.40152447
Zn       3.13933000       1.37281000      -2.62340000      -0.00811173      -0.17127518       0.70734175
Zn       6.27867000       1.37281000      -2.62359000       0.00388391      -0.17597652       0.70512051
Zn       3.13933000       1.37281000      -7.85796000       0.00050016      -0.22464713       0.64230392
Zn       6.27867000       1.37281000      -7.85814000      -0.00045541      -0.19052496       0.65376384
Zn       0.00000000       3.36856000      -0.00594000       0.06269838      -0.22913657      -0.22889114
Zn       3.13934000       3.36856000      -0.00613000      -0.06661622      -0.21572667      -0.24682727
Zn       0.00000000       3.36856000      -5.24050000       0.07706962      -0.45507139      -0.29324813
Zn       3.13934000       3.36856000      -5.24068000      -0.06592924      -0.44705095      -0.25610943
Zn       1.56967000       4.36645000      -2.62331000      -0.03774485       0.48171419       0.38836431
Zn       4.70900000       4.36645000      -2.62350000      -0.03510504       0.52033103       0.45425821
Zn       1.56967000       4.36645000      -7.85787000      -0.07050157       0.77852914       0.10279234
Zn       4.70900000       4.36645000      -7.85805000       0.12646055       0.44016797       0.08007970
Zn       1.29930000       6.49942000     -10.35522000       0.57912183      -0.07699397       0.33081668
Zn       4.46727000       6.46845000     -10.20557000       0.22575276      -0.29805248      -0.83050951
Zn       1.70328000       6.40527000      -5.06693000      -0.31656780       0.34199265      -0.37704239
Zn       4.84128000       6.25360000      -5.17747000       0.00536270       1.16417416       0.84543764
Zn       3.07318000       7.37784000      -2.54580000       0.25056056      -0.53007532      -0.35273556
Zn       6.20927000       7.34376000      -2.43691000      -0.65983856       0.84631064      -0.36608321
Zn       3.23618000       7.51046000      -7.62165000      -0.69157839      -0.46631351      -0.46546925
Zn       0.02959000       7.65184000      -7.57583000       0.31790835      -0.62770274      -0.66526115
Zn       0.09800000       9.60229000     -10.30564000      -1.59892833      -1.02466385      -1.64405156
Zn       3.23067000       9.58473000     -10.44847000       0.93514343      -1.41249216      -0.83744459
Zn       0.07683000       9.57366000      -5.10031000      -0.60242934      -1.15547656      -0.63196799
Zn       3.08762000       9.62948000      -5.18984000       0.12326280      -0.41723055      -0.30389630
Zn       1.70971000      10.16164000      -2.69862000      -0.37731896      -0.19386647      -0.45558670
Zn       4.71323000      10.20387000      -2.88584000       0.60129717      -0.47656641       0.54385258
Zn       1.57364000      10.29674000      -8.19433000       0.70945705       0.13668685       0.08224543
Zn       4.69142000      10.21166000      -8.06218000       0.00358361      -0.11235980       0.43072069
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-278.49644574 magmom=2.25e-05 free_energy=-278.49667033 stress="-0.008964715040485504 0.0004278723338614829 0.00034299025642104785 0.0004278723338614829 0.031325079675011074 -0.000643051425557289 0.00034299025642104785 -0.000643051425557289 0.011512304474141033" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00286030       0.03167648       0.69826259
O        4.70901000       0.37493000      -1.99708000      -0.00234560       0.03239404       0.69723347
O        1.56967000       0.37493000      -7.23145000       0.00266309       0.03328652       0.74354842
O        4.70901000       0.37493000      -7.23163000       0.00085017       0.03282013       0.74592808
O        3.13933000       1.37281000      -4.61426000       0.00940462      -0.08698911       0.09949530
O        6.27867000       1.37281000      -4.61445000      -0.00182453      -0.08624603       0.09747560
O        3.13933000       1.37281000      -9.84882000      -0.00219925      -0.18519157       0.11315820
O        6.27867000       1.37281000      -9.84900000      -0.01146475      -0.19620101       0.11366344
O        0.00000000       3.36856000      -1.99680000      -0.01512355      -0.31454017      -0.11796181
O        3.13934000       3.36856000      -1.99698000      -0.00628099      -0.29217683      -0.11907835
O        0.00000000       3.36856000      -7.23136000      -0.03110849      -0.31165295       0.18126742
O        3.13934000       3.36856000      -7.23154000       0.10082479      -0.27607358       0.17417133
O        1.56967000       4.36645000      -4.61417000       0.15456619       0.33221144       0.16704110
O        4.70900000       4.36645000      -4.61435000      -0.00662685      -0.25140488       0.31764142
O        1.56967000       4.36645000      -9.84873000      -0.23622440       0.65080895      -0.01745178
O        4.70900000       4.36645000      -9.84891000      -0.17324103       0.76013382       0.20039615
O        1.51105000       6.37311000      -1.88464000       0.07103887      -0.36988086      -0.35628948
O        4.71013000       6.35834000      -1.85427000      -0.78951560      -0.48488462      -0.27327418
O        1.67338000       6.38361000      -7.27424000      -0.97871602       0.03222692       0.77866468
O        4.80427000       6.44648000      -7.14185000       0.06183741      -0.34076171      -0.72899686
O        3.32038000       7.45336000      -4.79106000      -1.12539417       0.32286000       1.16471349
O        0.08927000       7.27602000      -4.46168000      -0.20316257       0.86001828      -0.29211642
O        2.89967000       7.52063000      -9.72716000       0.30273474       0.26450485      -0.15620147
O        6.02765000       7.57966000      -9.78263000       0.46756579       0.18048253       0.56935994
O        6.24527000       9.49968000      -1.90548000       0.89179265      -0.52033597      -0.36110425
O        3.30241000       9.33718000      -2.05798000      -0.91993923      -0.53313182       0.69994247
O        0.02792000       9.70115000      -7.17776000       0.29521613      -1.00005609      -0.17790663
O        3.04940000       9.56256000      -7.23542000       0.96197012      -0.74300527       0.25631566
O        1.73774000      10.65333000      -4.51597000      -1.26858439      -0.54344368      -0.54212862
O        4.75540000      10.39598000      -4.84699000       0.45577209       0.34606769       1.58509337
O        1.66064000      10.48641000      -9.99266000       0.03331956       0.71599582      -0.83154744
O        4.68680000      10.61909000      -9.92941000       0.63482726      -0.42187356       0.00755255
Zn       1.56967000       0.37493000      -0.00603000      -0.00195335       1.01189665      -1.38024097
Zn       4.70901000       0.37493000      -0.00622000       0.00323350       1.00844454      -1.37801444
Zn       1.56967000       0.37493000      -5.24059000       0.00133596       0.98252507      -1.40921593
Zn       4.70901000       0.37493000      -5.24077000      -0.00224447       0.97981534      -1.41150387
Zn       3.13933000       1.37281000      -2.62340000      -0.00295297      -0.22268976       0.69746745
Zn       6.27867000       1.37281000      -2.62359000       0.00264003      -0.20872152       0.70556622
Zn       3.13933000       1.37281000      -7.85796000       0.00510771      -0.21308239       0.63150950
Zn       6.27867000       1.37281000      -7.85814000      -0.00206423      -0.20521291       0.63125583
Zn       0.00000000       3.36856000      -0.00594000       0.04424468      -0.16671230      -0.11313937
Zn       3.13934000       3.36856000      -0.00613000      -0.05205078      -0.14116846      -0.10638552
Zn       0.00000000       3.36856000      -5.24050000       0.09669635      -0.50028847      -0.31108015
Zn       3.13934000       3.36856000      -5.24068000      -0.09551382      -0.56007424      -0.30247575
Zn       1.56967000       4.36645000      -2.62331000      -0.07918618       0.45203160       0.38057907
Zn       4.70900000       4.36645000      -2.62350000       0.04505159       0.55659840       0.50504135
Zn       1.56967000       4.36645000      -7.85787000       0.00925871       0.85219069      -0.06387304
Zn       4.70900000       4.36645000      -7.85805000       0.09095498       0.65092228      -0.09816426
Zn       1.26121000       6.49333000     -10.39304000       0.68421578      -0.39796233       0.70043143
Zn       4.45407000       6.49419000     -10.32338000       0.24335082      -0.52261320       0.05103892
Zn       1.69110000       6.33617000      -5.08635000      -0.00780037       0.20496264      -0.69067476
Zn       4.73543000       6.20491000      -5.20359000       0.68573983       0.88529802       0.30426493
Zn       3.07060000       7.36057000      -2.46463000       0.65574786       0.00720571      -0.75604121
Zn       6.18973000       7.44547000      -2.43530000       0.29746705       0.32142524      -0.65990023
Zn       3.21301000       7.52467000      -7.63065000      -0.21966601      -0.15917260      -0.55400016
Zn       0.04790000       7.65814000      -7.50851000       0.34745013      -0.90899690      -0.87170957
Zn       0.09182000       9.53272000     -10.33193000      -1.49061569      -0.27345793      -0.81952819
Zn       3.22559000       9.49678000      -0.02496000       0.21928298      -0.60059664      -0.27355622
Zn       0.10683000       9.48738000      -5.16575000       0.65513434       0.14065736       0.11815449
Zn       3.11001000       9.55308000      -5.23280000       0.11587412      -0.70641922      -0.38090911
Zn       1.66614000      10.10748000      -2.76493000      -0.72019281      -0.22908004       0.75637145
Zn       4.75639000      10.19250000      -2.90531000       0.49927711       0.11802619      -1.05901652
Zn       1.61397000      10.24977000      -8.21294000      -0.51856487       0.07495736       1.15349606
Zn       4.68827000      10.19042000      -8.12689000      -0.18475034       0.13165406       0.56738518
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-278.16591721 magmom=-5.19e-05 free_energy=-278.16633584 stress="-0.004516902684790444 0.0010607065650174291 0.0007349009558085297 0.0010607065650174291 0.02726312039067797 -0.0015003373278532366 0.0007349009558085297 -0.0015003373278532366 0.008681222294365413" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00040956       0.02806880       0.69458940
O        4.70901000       0.37493000      -1.99708000       0.00031352       0.02133666       0.69657796
O        1.56967000       0.37493000      -7.23145000       0.00218686       0.03297104       0.74852147
O        4.70901000       0.37493000      -7.23163000      -0.00015744       0.03731657       0.74826005
O        3.13933000       1.37281000      -4.61426000       0.01008342      -0.08426376       0.09277793
O        6.27867000       1.37281000      -4.61445000      -0.00750011      -0.06242124       0.09455283
O        3.13933000       1.37281000      -9.84882000      -0.01071992      -0.19405398       0.12053512
O        6.27867000       1.37281000      -9.84900000      -0.00165545      -0.20202500       0.11830358
O        0.00000000       3.36856000      -1.99680000      -0.07151435      -0.36149085      -0.14629597
O        3.13934000       3.36856000      -1.99698000       0.06011255      -0.38381004      -0.13685591
O        0.00000000       3.36856000      -7.23136000      -0.01980434      -0.29810632       0.20009645
O        3.13934000       3.36856000      -7.23154000       0.04900710      -0.28861308       0.19053632
O        1.56967000       4.36645000      -4.61417000       0.11467454      -0.02041298       0.10726412
O        4.70900000       4.36645000      -4.61435000      -0.08750083      -0.05004738       0.23967007
O        1.56967000       4.36645000      -9.84873000      -0.23291700       0.68694283       0.04152745
O        4.70900000       4.36645000      -9.84891000      -0.14183193       0.66012306       0.02050749
O        1.57070000       6.27771000      -1.94061000      -0.83576162       0.46417209       0.05766804
O        4.67281000       6.33887000      -1.84503000       0.57922346      -0.08625001      -1.45004660
O        1.62013000       6.39031000      -7.21722000      -0.28704072      -0.32392072       0.17831961
O        4.76141000       6.46226000      -7.32404000       0.06018193      -0.89974393       0.82861110
O        3.12402000       7.42248000      -4.78092000       0.87059906       0.57973107       1.18786397
O        0.04270000       7.21942000      -4.61498000      -0.56653523       1.22689790       0.63150756
O        2.92887000       7.45144000      -9.73552000       0.09020599       0.62143907      -0.30960738
O        6.11905000       7.57091000      -9.75135000      -0.33880004      -0.16664907       0.13258603
O        0.05242000       9.32677000      -1.89113000      -0.64481739       1.05510694      -0.48830435
O        3.16304000       9.35285000      -1.99557000       1.13679435      -0.53676911      -0.77669965
O        6.22160000       9.49748000      -7.15778000       1.23224039       0.53983885      -0.74622833
O        3.23589000       9.43705000      -7.21245000      -1.30460084       0.30926703      -0.45216669
O        1.73385000      10.61551000      -4.53822000      -0.57374406      -1.02421067      -0.85380450
O        4.82856000      10.38723000      -4.70251000      -0.13316476      -0.13538552      -1.54767724
O        1.64316000      10.66677000     -10.04334000      -0.07654597      -1.48689129       0.86765607
O        4.75844000      10.58476000      -9.95072000      -0.41983614      -0.56379663      -0.33339368
Zn       1.56967000       0.37493000      -0.00603000      -0.00218966       1.01088209      -1.37862757
Zn       4.70901000       0.37493000      -0.00622000       0.00314107       1.01291585      -1.38108227
Zn       1.56967000       0.37493000      -5.24059000       0.00363910       0.98163368      -1.40974769
Zn       4.70901000       0.37493000      -5.24077000      -0.00445146       0.97595406      -1.40949299
Zn       3.13933000       1.37281000      -2.62340000       0.00150687      -0.20138824       0.71318295
Zn       6.27867000       1.37281000      -2.62359000      -0.00139386      -0.20243992       0.71800311
Zn       3.13933000       1.37281000      -7.85796000       0.00415227      -0.21882041       0.62403303
Zn       6.27867000       1.37281000      -7.85814000      -0.00235293      -0.20630053       0.62457881
Zn       0.00000000       3.36856000      -0.00594000      -0.03740696      -0.18062481      -0.10536513
Zn       3.13934000       3.36856000      -0.00613000       0.02179402      -0.14536865      -0.11573232
Zn       0.00000000       3.36856000      -5.24050000       0.12204155      -0.52525592      -0.32484824
Zn       3.13934000       3.36856000      -5.24068000      -0.12121203      -0.64188506      -0.30262913
Zn       1.56967000       4.36645000      -2.62331000      -0.05940945       0.30150982       0.32347644
Zn       4.70900000       4.36645000      -2.62350000       0.04957619       0.32104414       0.47659567
Zn       1.56967000       4.36645000      -7.85787000      -0.01018245       0.77458904      -0.08288772
Zn       4.70900000       4.36645000      -7.85805000       0.07276936       0.83927886      -0.20542117
Zn       1.26197000       6.46233000     -10.39801000       0.84644316      -0.72759516       0.14129141
Zn       4.45617000       6.49216000     -10.44184000       0.69399477      -0.56555372       1.59187898
Zn       1.67108000       6.27046000      -5.14716000      -0.73534496      -0.21711119      -0.50947802
Zn       4.65429000       6.21057000      -5.21282000       0.46207474       1.10616885      -0.57680070
Zn       3.10138000       7.33991000      -2.42223000      -0.09820900       0.35917268      -1.02847623
Zn       6.17806000       7.56462000      -2.47269000       0.32668691      -2.58957511      -1.12216435
Zn       3.17067000       7.52384000      -7.67416000      -0.14469366      -0.94128729      -0.65739693
Zn       0.08642000       7.60771000      -7.48788000      -0.21700891      -1.45357137      -1.06378651
Zn       0.00004000       9.43951000     -10.40714000       0.63960016       0.75038293       0.48580540
Zn       3.23468000       9.36635000      -0.08737000      -0.49251142       0.87994286       1.18199479
Zn       0.17214000       9.39573000      -5.23025000       0.07065407       0.35337205       0.68698380
Zn       3.14439000       9.43403000      -5.29314000       0.32118104       0.29838033       1.03375898
Zn       1.57939000      10.03635000      -2.80222000       0.14216186       0.39198529       0.11430274
Zn       4.82725000      10.17771000      -2.96465000      -0.56003063      -0.74607704       2.37515309
Zn       1.63957000      10.20489000      -8.18794000      -0.28694718      -0.14532964      -0.29402035
Zn       4.67953000      10.17418000      -8.16727000       0.54034281       0.25662119       0.12006581
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.06442932 magmom=-0.0002913 free_energy=-279.06477766 stress="-0.005619055660358317 0.0004849102776272393 9.361341817926994e-05 0.0004849102776272393 0.022174366745072407 -0.001360040105261284 9.361341817926994e-05 -0.001360040105261284 0.011443058587913706" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00687294       0.01985039       0.71017990
O        4.70901000       0.37493000      -1.99708000      -0.00576606       0.01599190       0.71240627
O        1.56967000       0.37493000      -7.23145000       0.00373465       0.02276136       0.73770492
O        4.70901000       0.37493000      -7.23163000      -0.00283553       0.02685119       0.73879226
O        3.13933000       1.37281000      -4.61426000      -0.00437908      -0.07822399       0.09597707
O        6.27867000       1.37281000      -4.61445000       0.00340373      -0.07925191       0.09308344
O        3.13933000       1.37281000      -9.84882000      -0.01338100      -0.14081215       0.11567650
O        6.27867000       1.37281000      -9.84900000       0.00302200      -0.15083590       0.11699240
O        0.00000000       3.36856000      -1.99680000      -0.02894354      -0.49534568      -0.06213078
O        3.13934000       3.36856000      -1.99698000      -0.00955231      -0.36688373      -0.06454416
O        0.00000000       3.36856000      -7.23136000       0.03254732      -0.40875758       0.11899448
O        3.13934000       3.36856000      -7.23154000      -0.05756309      -0.35611271       0.11240288
O        1.56967000       4.36645000      -4.61417000       0.03439264      -0.16688666       0.18353502
O        4.70900000       4.36645000      -4.61435000      -0.10853761       0.29519752      -0.06543358
O        1.56967000       4.36645000      -9.84873000      -0.13836241       0.76771863       0.11411680
O        4.70900000       4.36645000      -9.84891000      -0.15843456       0.75086671      -0.21070683
O        1.47219000       6.28731000      -1.98429000       0.04103623       0.57683225       0.37005074
O        4.72721000       6.30135000      -2.07307000      -0.05380795       0.08251082       0.99284998
O        1.52433000       6.31752000      -7.13066000       1.15112227      -0.41666270      -0.85055780
O        4.72231000       6.31371000      -7.33626000      -0.34220354       0.39512329       0.87356365
O        3.05877000       7.47569000      -4.52946000       0.18811148      -0.96843950      -0.37284197
O        6.17983000       7.40814000      -4.64216000       0.49635384      -0.42582707       0.04224717
O        2.97872000       7.49290000      -9.80506000      -0.12533608      -0.71229623       0.03884386
O        6.15030000       7.52298000      -9.69558000      -0.26060936      -0.56926880      -0.40169186
O        0.01443000       9.35091000      -1.95651000      -0.24316145       0.01576082       0.65346112
O        3.22214000       9.27225000      -2.06775000      -0.05341901       0.47477958      -0.16059337
O        0.10068000       9.39961000      -7.28559000      -0.68390000       0.41077392       0.03181294
O        3.18850000       9.36823000      -7.27640000       0.12883287       0.11907214       0.06557924
O        1.61877000      10.38782000      -4.70760000       1.32313926       0.37385824       1.09134139
O        4.87131000      10.35467000      -4.77781000      -0.63080908      -0.35269726       0.24045131
O        1.61054000      10.55271000      -9.96477000       0.02949297      -1.09516621      -0.59381200
O        4.73421000      10.44583000     -10.02734000      -0.78538462       0.21220735       0.24397641
Zn       1.56967000       0.37493000      -0.00603000      -0.00270858       0.99875900      -1.39600973
Zn       4.70901000       0.37493000      -0.00622000       0.00380319       1.00443264      -1.39847354
Zn       1.56967000       0.37493000      -5.24059000       0.00096052       0.98228576      -1.40903407
Zn       4.70901000       0.37493000      -5.24077000      -0.00029798       0.98429669      -1.40778992
Zn       3.13933000       1.37281000      -2.62340000       0.00242926      -0.20309626       0.70498913
Zn       6.27867000       1.37281000      -2.62359000      -0.00252703      -0.17201345       0.71860989
Zn       3.13933000       1.37281000      -7.85796000      -0.00060451      -0.21500971       0.65127848
Zn       6.27867000       1.37281000      -7.85814000       0.00112476      -0.19745481       0.65445645
Zn       0.00000000       3.36856000      -0.00594000      -0.09286072      -0.30021593      -0.22645832
Zn       3.13934000       3.36856000      -0.00613000       0.07306493      -0.28245537      -0.19461608
Zn       0.00000000       3.36856000      -5.24050000      -0.05507857      -0.51592573      -0.30730392
Zn       3.13934000       3.36856000      -5.24068000       0.05509393      -0.61588676      -0.28027611
Zn       1.56967000       4.36645000      -2.62331000      -0.10034765       0.36846322       0.33663556
Zn       4.70900000       4.36645000      -2.62350000       0.10126662       0.15363216       0.19737278
Zn       1.56967000       4.36645000      -7.85787000      -0.03701889       0.31741026      -0.02456975
Zn       4.70900000       4.36645000      -7.85805000       0.05170203       0.40044265      -0.13391032
Zn       1.30698000       6.39592000     -10.39361000       0.44674421      -0.30893409      -0.22514698
Zn       4.49681000       6.45737000      -0.01374000       0.94814482      -0.64706586       0.41330633
Zn       1.61940000       6.20874000      -5.22461000      -0.37302077       1.16159396       1.17331507
Zn       4.60386000       6.27449000      -5.24719000       0.19198057       0.70918294       0.06125931
Zn       3.12552000       7.33533000      -2.44030000      -0.66955313      -0.23072795      -1.08154266
Zn       6.18609000       7.54864000      -2.57000000       0.42634404      -2.01738331      -0.97883459
Zn       3.12494000       7.47285000      -7.75068000       0.17258098      -1.10976201      -0.44716550
Zn       0.10553000       7.48664000      -7.52835000      -1.31952725      -0.33314661      -1.18947010
Zn       6.22343000       9.38323000     -10.45821000       1.47504274       0.28052747       0.59265610
Zn       3.21756000       9.28810000      -0.09368000      -0.80785044       1.46457027       0.30338037
Zn       0.23302000       9.32348000      -5.26312000      -1.65918109      -0.35707435      -0.47881804
Zn       3.19530000       9.33264000      -5.30262000       0.54493580       0.69757126       0.79770394
Zn       1.51168000       9.98814000      -2.83343000       1.80209490       0.49883360      -0.90898082
Zn       4.86420000      10.12917000      -2.92868000      -1.37291379       0.01643651      -0.57929836
Zn       1.64597000      10.15364000      -8.16996000      -0.19886377       0.05917917      -0.17931220
Zn       4.69723000      10.16813000      -8.19381000       0.65936491      -0.36815341       0.53032017
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.75043591 magmom=0.0004691 free_energy=-279.7506922 stress="-0.010024106993884804 -0.0009013441347552086 -0.0005492723889333638 -0.0009013441347552086 0.021138673252571284 -0.0017686038438041352 -0.0005492723889333638 -0.0017686038438041352 0.007551549681182316" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00716735       0.02306772       0.71722211
O        4.70901000       0.37493000      -1.99708000      -0.00770299       0.02333572       0.71636307
O        1.56967000       0.37493000      -7.23145000      -0.00216837       0.02158782       0.73179584
O        4.70901000       0.37493000      -7.23163000       0.00386973       0.01472158       0.73192092
O        3.13933000       1.37281000      -4.61426000      -0.01803696      -0.11598996       0.11013872
O        6.27867000       1.37281000      -4.61445000       0.01540314      -0.10345529       0.10057755
O        3.13933000       1.37281000      -9.84882000      -0.00945772      -0.14248746       0.09870140
O        6.27867000       1.37281000      -9.84900000       0.00308096      -0.15383418       0.10803486
O        0.00000000       3.36856000      -1.99680000       0.06021576      -0.47251948      -0.00499092
O        3.13934000       3.36856000      -1.99698000      -0.10413054      -0.29561983      -0.01490316
O        0.00000000       3.36856000      -7.23136000       0.02832133      -0.41155688       0.05453383
O        3.13934000       3.36856000      -7.23154000      -0.03957073      -0.50964269       0.06354395
O        1.56967000       4.36645000      -4.61417000      -0.07224012      -0.00730171       0.24846462
O        4.70900000       4.36645000      -4.61435000      -0.04765402       0.42773946      -0.09539522
O        1.56967000       4.36645000      -9.84873000      -0.09021004       0.41198671       0.03475463
O        4.70900000       4.36645000      -9.84891000      -0.11796793       0.57962693      -0.09393162
O        1.40595000       6.39123000      -1.95157000       0.82964924      -0.54512641       0.03306689
O        4.75670000       6.28453000      -2.09468000      -0.64057159       0.07598388       1.03361293
O        1.62532000       6.21144000      -7.19975000      -0.39241327       0.79939016       0.06368414
O        4.64077000       6.26029000      -7.18809000       0.41152708       0.61039449      -0.52533057
O        3.05447000       7.36152000      -4.42326000      -0.22702948      -0.41470057      -1.79373958
O        6.14889000       7.47838000      -4.65438000       0.63262773      -1.38976791      -0.41342758
O        3.00088000       7.40608000      -9.86068000       0.05133946      -0.50896639       0.06723513
O        6.12491000       7.38445000      -9.71259000       0.13017000       0.03315375       0.03016531
O        6.25217000       9.39870000      -1.91909000       0.81522866      -0.67783010      -0.74356798
O        3.25818000       9.27917000      -2.15505000      -0.78964903       0.08430198       0.82313973
O        0.09385000       9.38655000      -7.37430000      -0.81073701      -0.54127705       0.75628432
O        3.16367000       9.32734000      -7.31386000       0.52642661      -0.35381481       0.38244579
O        1.72249000      10.24576000      -4.68548000      -0.33142058       0.46113797      -0.42366222
O        4.81590000      10.27224000      -4.85166000       0.71415233       0.07034522       1.03697378
O        1.58279000      10.24779000     -10.00194000      -0.09503287       0.44180711      -0.16262258
O        4.60569000      10.36743000     -10.04026000       0.94264287       0.39621264       0.51228276
Zn       1.56967000       0.37493000      -0.00603000      -0.00134063       0.99973765      -1.39401779
Zn       4.70901000       0.37493000      -0.00622000       0.00256629       1.00563564      -1.39268980
Zn       1.56967000       0.37493000      -5.24059000      -0.00062748       0.98806088      -1.40713888
Zn       4.70901000       0.37493000      -5.24077000       0.00146636       0.99899822      -1.40933021
Zn       3.13933000       1.37281000      -2.62340000       0.00027380      -0.22306247       0.67842952
Zn       6.27867000       1.37281000      -2.62359000      -0.00013601      -0.17544010       0.69428813
Zn       3.13933000       1.37281000      -7.85796000       0.00135066      -0.17190324       0.67884185
Zn       6.27867000       1.37281000      -7.85814000      -0.00015472      -0.19415852       0.66879825
Zn       0.00000000       3.36856000      -0.00594000      -0.08155816      -0.37207386      -0.23849962
Zn       3.13934000       3.36856000      -0.00613000       0.06360276      -0.35161965      -0.18529613
Zn       0.00000000       3.36856000      -5.24050000      -0.21623459      -0.47758289      -0.26162060
Zn       3.13934000       3.36856000      -5.24068000       0.20920994      -0.50728596      -0.28955515
Zn       1.56967000       4.36645000      -2.62331000      -0.13037802       0.57489417       0.37376084
Zn       4.70900000       4.36645000      -2.62350000       0.08305546       0.15332093      -0.00728705
Zn       1.56967000       4.36645000      -7.85787000       0.02272778      -0.37628247      -0.15941718
Zn       4.70900000       4.36645000      -7.85805000      -0.01412880       0.14295144      -0.04310254
Zn       1.36814000       6.32375000     -10.40068000       0.15633590       0.04953715      -0.20262834
Zn       4.57634000       6.39562000      -0.02287000       0.40051875      -0.48210737       0.00321608
Zn       1.55579000       6.21017000      -5.23821000      -0.07613002       1.01336875       0.78359341
Zn       4.57250000       6.36099000      -5.27032000       0.06522620      -0.19387991       0.99207301
Zn       3.11470000       7.32128000      -2.50073000      -0.30102162      -0.27309977       0.25148535
Zn       6.21264000       7.43444000      -2.69795000       0.14465598      -0.06863087       0.17145139
Zn       3.09531000       7.37823000      -7.83884000       0.42045633      -0.08579349      -0.43234796
Zn       0.06232000       7.36142000      -7.62263000      -0.73161461      -0.13799560      -0.99509355
Zn       6.24156000       9.35244000     -10.46792000      -0.22611912      -0.15384328       0.60146655
Zn       3.16182000       9.28753000      -0.08366000      -0.52274292      -0.08139852      -0.71876478
Zn       0.21100000       9.25994000      -5.31000000      -0.81957331       1.13538446      -0.51419123
Zn       3.26212000       9.27686000      -5.27138000       0.05083854      -0.21418130      -0.10186195
Zn       1.53383000       9.96858000      -2.89198000       0.57065809      -0.15860217       0.83251935
Zn       4.82797000      10.08696000      -2.91184000      -0.72926226       0.28683230      -1.41957997
Zn       1.64584000      10.11511000      -8.16559000       0.22465070       0.02114353      -0.12674934
Zn       4.74342000      10.14509000      -8.19126000       0.05759970      -0.50182610       0.38587748
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-280.13229306 magmom=0.0001532 free_energy=-280.13251182 stress="-0.014376120947576369 0.0007341992354205248 0.00010258320329124105 0.0007341992354205248 0.021264633972119935 -0.0029335597704909415 0.00010258320329124105 -0.0029335597704909415 0.0033613768420306237" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00105035       0.01996573       0.72206532
O        4.70901000       0.37493000      -1.99708000      -0.00015542       0.01859356       0.71996752
O        1.56967000       0.37493000      -7.23145000      -0.00297857       0.01247381       0.72386029
O        4.70901000       0.37493000      -7.23163000       0.00510257       0.00381814       0.72418323
O        3.13933000       1.37281000      -4.61426000      -0.01484270      -0.14376304       0.11420302
O        6.27867000       1.37281000      -4.61445000       0.01246406      -0.15793788       0.11147729
O        3.13933000       1.37281000      -9.84882000      -0.00664649      -0.14534430       0.09698764
O        6.27867000       1.37281000      -9.84900000       0.00353667      -0.15768210       0.10054626
O        0.00000000       3.36856000      -1.99680000       0.04123405      -0.36797553       0.02411780
O        3.13934000       3.36856000      -1.99698000      -0.09126628      -0.34508910       0.02459163
O        0.00000000       3.36856000      -7.23136000       0.00340314      -0.38344288       0.02353072
O        3.13934000       3.36856000      -7.23154000       0.00152129      -0.46295301       0.02808938
O        1.56967000       4.36645000      -4.61417000      -0.07487904       0.04008546       0.18931496
O        4.70900000       4.36645000      -4.61435000      -0.02874293       0.48286875       0.04001963
O        1.56967000       4.36645000      -9.84873000      -0.09971975      -0.02454944       0.03621346
O        4.70900000       4.36645000      -9.84891000      -0.03243799       0.18726539       0.07336919
O        1.49045000       6.37964000      -1.93048000      -0.23478979      -0.60551601      -0.55148742
O        4.67723000       6.29508000      -1.94495000       0.33534681       0.13288499      -1.12614726
O        1.63179000       6.25551000      -7.25115000      -0.81147087       0.01352154       0.47370807
O        4.65020000       6.32767000      -7.16791000       0.13347248      -0.47712711      -0.62463449
O        3.01300000       7.22550000      -4.60854000       0.17548089       1.46131415       1.00313903
O        6.24679000       7.30334000      -4.73478000      -0.36501730       0.54263498       0.23824267
O        3.03131000       7.25442000      -9.89116000       0.24898327       0.73952399      -0.09988666
O        6.14028000       7.28951000      -9.72865000       0.51511398       0.64105029      -0.23292507
O        0.05537000       9.30266000      -2.00236000      -0.82660131      -0.45250941      -0.17303475
O        3.17411000       9.30271000      -2.07861000       0.71638443      -0.37558107       0.03232766
O        6.25120000       9.28551000      -7.31049000       1.19648315      -0.02098357      -0.21275108
O        3.22373000       9.24535000      -7.27894000      -0.46053290       0.21957399      -0.16404440
O        1.77110000      10.23793000      -4.72266000      -0.75935523      -0.12571636      -0.35744030
O        4.88030000      10.22109000      -4.73971000      -0.00766647       0.26934871      -0.84005772
O        1.55426000      10.12092000     -10.03758000       0.07382497       1.38667453       1.16748797
O        4.64336000      10.37315000      -9.97453000       0.04938479      -0.20048986      -0.47677630
Zn       1.56967000       0.37493000      -0.00603000      -0.00041364       1.00373000      -1.39173418
Zn       4.70901000       0.37493000      -0.00622000       0.00191526       1.00687393      -1.39038740
Zn       1.56967000       0.37493000      -5.24059000       0.00066428       1.00023966      -1.39987228
Zn       4.70901000       0.37493000      -5.24077000      -0.00001047       1.00965168      -1.40258494
Zn       3.13933000       1.37281000      -2.62340000       0.00026488      -0.20881979       0.66350743
Zn       6.27867000       1.37281000      -2.62359000      -0.00046754      -0.20261882       0.66605047
Zn       3.13933000       1.37281000      -7.85796000       0.00331727      -0.16921562       0.68540467
Zn       6.27867000       1.37281000      -7.85814000      -0.00174159      -0.19104275       0.67537599
Zn       0.00000000       3.36856000      -0.00594000      -0.06096933      -0.43782881      -0.19872994
Zn       3.13934000       3.36856000      -0.00613000       0.04877311      -0.38177545      -0.19663651
Zn       0.00000000       3.36856000      -5.24050000      -0.17349210      -0.39099693      -0.21945522
Zn       3.13934000       3.36856000      -5.24068000       0.15750568      -0.39287853      -0.24470929
Zn       1.56967000       4.36645000      -2.62331000      -0.02820580       0.43008137       0.23996058
Zn       4.70900000       4.36645000      -2.62350000       0.00405777       0.24871106      -0.03487369
Zn       1.56967000       4.36645000      -7.85787000       0.04081569      -0.05896349       0.02961092
Zn       4.70900000       4.36645000      -7.85805000      -0.04465452       0.36939807       0.13398340
Zn       1.42290000       6.26923000     -10.41577000      -0.08842428       0.16743039      -0.07411694
Zn       4.65733000       6.32099000      -0.02550000      -0.18615714      -0.40166977       0.55023972
Zn       1.50049000       6.25511000      -5.21286000       0.01431319      -0.72552326      -0.68536253
Zn       4.55764000       6.41349000      -5.24591000       0.83848842      -1.31654139       0.05940004
Zn       3.09094000       7.29726000      -2.54682000       0.09242707       0.08109056      -0.29562504
Zn       6.24089000       7.33299000      -2.78746000      -0.12711078      -0.11321980       0.98655159
Zn       3.09525000       7.29869000      -7.92904000       0.49150603       0.34545761      -0.10438783
Zn       6.26954000       7.25822000      -7.74568000      -0.00813707       0.09739504      -0.37051847
Zn       6.24166000       9.31654000     -10.45214000      -1.30102045      -0.78543770      -0.58404670
Zn       3.10495000       9.28728000      -0.10741000       1.18895236      -0.60703887      -0.10902382
Zn       0.14957000       9.25409000      -5.37011000       0.53032280       0.51164585       0.33020498
Zn       3.31678000       9.22691000      -5.25136000      -0.38672927      -0.07346000      -0.52991421
Zn       1.58236000       9.94933000      -2.90724000      -0.12084993       0.21791456      -0.05637965
Zn       4.76125000      10.06316000      -2.95446000       0.02868652      -0.50250461       1.50904802
Zn       1.65438000      10.07931000      -8.16496000      -0.01635533      -0.86070607       0.52928714
Zn       4.77951000      10.10174000      -8.16879000      -0.59295494      -0.39431548       0.42147639
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-280.38263611 magmom=-7.8e-06 free_energy=-280.38283798 stress="-0.011375605387937516 0.001435301289599245 0.0004440614291605072 0.001435301289599245 0.018523193201497003 -0.0017671679783882166 0.0004440614291605072 -0.0017671679783882166 0.005107323839187057" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00183354       0.02318186       0.73580979
O        4.70901000       0.37493000      -1.99708000       0.00177316       0.01344744       0.73698435
O        1.56967000       0.37493000      -7.23145000       0.00016201       0.02069096       0.71315534
O        4.70901000       0.37493000      -7.23163000       0.00022331       0.02178612       0.71431550
O        3.13933000       1.37281000      -4.61426000      -0.00891684      -0.15327342       0.10494575
O        6.27867000       1.37281000      -4.61445000       0.00509084      -0.13658186       0.10730137
O        3.13933000       1.37281000      -9.84882000      -0.00198965      -0.08562697       0.10467891
O        6.27867000       1.37281000      -9.84900000       0.00065079      -0.10375144       0.10212458
O        0.00000000       3.36856000      -1.99680000      -0.04278399      -0.42566026       0.09021956
O        3.13934000       3.36856000      -1.99698000       0.00222364      -0.46130825       0.09433613
O        0.00000000       3.36856000      -7.23136000      -0.01997345      -0.41457467      -0.03088281
O        3.13934000       3.36856000      -7.23154000      -0.03668164      -0.40631117      -0.04020949
O        1.56967000       4.36645000      -4.61417000       0.01291506       0.03213543       0.03933602
O        4.70900000       4.36645000      -4.61435000      -0.10270083       0.51075542      -0.05225284
O        1.56967000       4.36645000      -9.84873000      -0.05046461      -0.12877855       0.14523782
O        4.70900000       4.36645000      -9.84891000       0.03996488      -0.06409189       0.07441562
O        1.53177000       6.24248000      -2.00978000      -0.32045358       0.20830935       0.15526542
O        4.66794000       6.32391000      -2.00342000       0.35218118      -0.46030182      -0.19653167
O        1.50473000       6.30547000      -7.21127000       0.85799787      -0.54807526      -0.31803994
O        4.66242000       6.28744000      -7.26629000      -0.73319713      -0.58017323       0.58550778
O        3.01444000       7.36013000      -4.61690000       0.18693727      -0.42954339       0.41021123
O        6.23166000       7.25703000      -4.75246000      -0.51895879       0.89930204       0.29620699
O        3.10447000       7.26204000      -9.94533000      -0.03447862       0.31818655      -0.24634118
O        6.24956000       7.32921000      -9.80949000      -0.16085333      -0.09458120      -0.60693900
O        6.27833000       9.12822000      -2.12269000       0.29640193       0.40132892       0.55030420
O        3.20455000       9.25189000      -2.02046000      -0.33928181      -0.12892844      -0.80952475
O        0.07195000       9.18702000      -7.31202000      -0.31590427      -0.00309281      -0.70406281
O        3.20593000       9.20564000      -7.27580000       0.30333899      -0.16363702      -0.11752502
O        1.67580000      10.21585000      -4.81431000       0.70523807      -0.11274349       0.93607367
O        4.92178000      10.24499000      -4.75525000      -1.14033935       0.23784376       0.13733337
O        1.53960000      10.27235000      -9.90526000      -0.03444467      -0.31010139      -1.34858013
O        4.69885000      10.34804000      -9.98401000      -0.57263375      -0.29909916       0.17864064
Zn       1.56967000       0.37493000      -0.00603000      -0.00256280       0.98351263      -1.41261010
Zn       4.70901000       0.37493000      -0.00622000       0.00129782       0.98440831      -1.41446774
Zn       1.56967000       0.37493000      -5.24059000       0.00206641       0.99535074      -1.39580756
Zn       4.70901000       0.37493000      -5.24077000      -0.00295977       0.99958035      -1.39592201
Zn       3.13933000       1.37281000      -2.62340000       0.00341445      -0.18532420       0.67263142
Zn       6.27867000       1.37281000      -2.62359000      -0.00507516      -0.19599801       0.67173011
Zn       3.13933000       1.37281000      -7.85796000      -0.00111282      -0.20205581       0.70089143
Zn       6.27867000       1.37281000      -7.85814000      -0.00114775      -0.20148348       0.69868930
Zn       0.00000000       3.36856000      -0.00594000      -0.01438529      -0.60620879      -0.30474189
Zn       3.13934000       3.36856000      -0.00613000       0.00298409      -0.52893311      -0.32607090
Zn       0.00000000       3.36856000      -5.24050000      -0.09661337      -0.39208584      -0.22045400
Zn       3.13934000       3.36856000      -5.24068000       0.07729232      -0.39604878      -0.20949986
Zn       1.56967000       4.36645000      -2.62331000       0.03637721      -0.06785159       0.02990902
Zn       4.70900000       4.36645000      -2.62350000      -0.03678751       0.31806104       0.02147158
Zn       1.56967000       4.36645000      -7.85787000       0.01358318       0.27015098       0.28744371
Zn       4.70900000       4.36645000      -7.85805000      -0.02748067       0.06529198       0.24590561
Zn       1.46921000       6.23205000     -10.43676000       0.28206272       0.39050414      -0.53754053
Zn       4.72161000       6.23631000      -0.00547000      -0.10304640       0.37059407      -0.30787310
Zn       1.46520000       6.25996000      -5.22326000       0.90217353      -0.49463636      -0.51186589
Zn       4.58207000       6.39212000      -5.21754000      -0.08142937      -0.99415602      -0.49888659
Zn       3.07357000       7.27945000      -2.60009000       0.13992626       0.05440920      -0.05896917
Zn       6.25896000       7.23872000      -2.81457000      -0.09955966       0.01439938       0.85620145
Zn       3.11699000       7.24532000      -8.01062000      -0.37330818       0.30996890       0.67590217
Zn       6.20761000       7.17964000      -7.87492000       0.47702512       0.99197546       0.10599984
Zn       6.18673000       9.24838000     -10.46498000       0.74088010       0.25482175      -0.70205450
Zn       3.10496000       9.26046000      -0.12700000       0.02722777       0.56577451       1.29458239
Zn       0.12114000       9.27745000      -5.40746000       0.45939656      -0.23504028       0.38432658
Zn       3.34236000       9.18258000      -5.26215000      -0.56861257       1.07061168      -0.51809877
Zn       1.61801000       9.93929000      -2.91925000      -0.53857879      -0.12850548      -0.58359414
Zn       4.70414000      10.01774000      -2.93085000       0.57655028      -0.28370943       0.19689832
Zn       1.66184000      10.00267000      -8.12933000       0.05774496      -0.48425738       1.00583191
Zn       4.78298000      10.03885000      -8.12777000      -0.17655181      -0.41985270       0.00852754
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.67400465 magmom=-0.0014194 free_energy=-279.67703842 stress="-0.009485125892307615 -0.0005239152969170577 -0.0001748116820354991 -0.0005239152969170577 0.011773956569520305 -0.0013129590787248119 -0.0001748116820354991 -0.0013129590787248119 0.008474972511594897" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00028872       0.02618347       0.73846289
O        4.70901000       0.37493000      -1.99708000      -0.00023232       0.01460422       0.73992378
O        1.56967000       0.37493000      -7.23145000      -0.00578752       0.02568533       0.71182212
O        4.70901000       0.37493000      -7.23163000       0.00332707       0.03881054       0.71097305
O        3.13933000       1.37281000      -4.61426000      -0.00903290      -0.09312788       0.10227312
O        6.27867000       1.37281000      -4.61445000       0.00451406      -0.08807034       0.09696635
O        3.13933000       1.37281000      -9.84882000       0.00738531      -0.03768390       0.10379039
O        6.27867000       1.37281000      -9.84900000      -0.00338653      -0.04244744       0.10911469
O        0.00000000       3.36856000      -1.99680000      -0.04738000      -0.61641867       0.12068735
O        3.13934000       3.36856000      -1.99698000       0.01374450      -0.55786299       0.11381613
O        0.00000000       3.36856000      -7.23136000      -0.02114743      -0.45910437      -0.05938589
O        3.13934000       3.36856000      -7.23154000      -0.10485229      -0.56519996      -0.04831974
O        1.56967000       4.36645000      -4.61417000      -0.05284385       0.15029600      -0.09150850
O        4.70900000       4.36645000      -4.61435000      -0.06323556       0.23257299      -0.16898054
O        1.56967000       4.36645000      -9.84873000       0.01454523      -0.04703762       0.12098354
O        4.70900000       4.36645000      -9.84891000       0.04727307      -0.39014844       0.13210070
O        1.51114000       6.15905000      -2.06351000       0.43639728       1.00552355       0.62707286
O        4.71508000       6.25394000      -2.12733000      -0.69240160      -0.26646618       1.03741089
O        1.51341000       6.25704000      -7.23800000       0.03396297       0.21474342      -0.52753311
O        4.55105000       6.15303000      -7.26137000       0.71656952       1.25281836       0.25425264
O        3.05745000       7.42937000      -4.53901000      -0.32824217      -1.50807430      -1.43534803
O        6.10961000       7.41569000      -4.71825000       1.02167236      -0.68274707      -0.49792820
O        3.18394000       7.33854000     -10.04641000      -0.15254110      -0.91653895       0.45795798
O        0.05734000       7.34069000     -10.00708000      -0.60671356      -0.96195840       0.84854351
O        6.25912000       9.03095000      -2.12976000       0.43589535       0.92187774       0.29504790
O        3.16822000       9.15786000      -2.09347000      -0.50338553       0.15441732       0.75476944
O        0.10896000       9.06722000      -7.44008000      -0.94264925      -0.13225191       0.88963280
O        3.24104000       9.12387000      -7.29717000      -0.03214520      -0.44359802       0.16869359
O        1.68978000      10.16916000      -4.75110000      -0.09523445       0.24310598      -0.97186380
O        4.75701000      10.32592000      -4.78226000       0.89287815      -0.13315144       0.48045125
O        1.52104000      10.37995000      -9.96135000       0.01536862      -1.36510024       0.60989782
O        4.64766000      10.25205000      -9.96181000       0.32489480      -0.02775776       0.49266253
Zn       1.56967000       0.37493000      -0.00603000      -0.00075238       0.96058154      -1.43055244
Zn       4.70901000       0.37493000      -0.00622000       0.00018768       0.95647185      -1.43197921
Zn       1.56967000       0.37493000      -5.24059000       0.00248185       0.97533642      -1.40452297
Zn       4.70901000       0.37493000      -5.24077000      -0.00157539       0.97866690      -1.40303942
Zn       3.13933000       1.37281000      -2.62340000       0.00429180      -0.18624882       0.69331498
Zn       6.27867000       1.37281000      -2.62359000      -0.00445723      -0.18311702       0.69704989
Zn       3.13933000       1.37281000      -7.85796000      -0.00613731      -0.19600781       0.72340016
Zn       6.27867000       1.37281000      -7.85814000       0.00301132      -0.22690250       0.71079092
Zn       0.00000000       3.36856000      -0.00594000       0.06284242      -0.75455546      -0.41482002
Zn       3.13934000       3.36856000      -0.00613000      -0.05974189      -0.68032174      -0.41192226
Zn       0.00000000       3.36856000      -5.24050000      -0.08916543      -0.51855341      -0.25271012
Zn       3.13934000       3.36856000      -5.24068000       0.07542655      -0.50397118      -0.28292785
Zn       1.56967000       4.36645000      -2.62331000       0.08261414      -0.92653945      -0.15343552
Zn       4.70900000       4.36645000      -2.62350000      -0.04595095      -0.13355052       0.00228325
Zn       1.56967000       4.36645000      -7.85787000       0.06091884      -0.10948613       0.23460470
Zn       4.70900000       4.36645000      -7.85805000       0.02820838      -0.97304031       0.10540633
Zn       1.53881000       6.21266000      -0.02363000       0.69494966       0.33007502      -0.65639556
Zn       4.78450000       6.16461000     -10.46938000      -0.38244667       1.13257767      -1.18645156
Zn       1.47295000       6.23567000      -5.26593000       0.11085540       0.89753094       0.22297978
Zn       4.60966000       6.30342000      -5.21391000      -0.42712978      -0.15150900      -0.18954382
Zn       3.06446000       7.25875000      -2.65815000       0.29957136      -0.44242547       0.94576781
Zn       6.27554000       7.13723000      -2.79238000       0.04317433       0.76839370       0.21840056
Zn       3.12216000       7.20457000      -8.06714000      -0.51138299       0.26289795       0.29252407
Zn       6.16422000       7.14166000      -8.01274000       0.23859490       0.05067685       0.46524128
Zn       6.16012000       9.18920000      -0.05670000       0.98714289       1.51381924      -0.64446128
Zn       3.11082000       9.26086000      -0.08551000      -0.83765134       0.95298165       0.00436646
Zn       0.11318000       9.29676000      -5.42421000      -0.51816873       0.41792761       0.39459143
Zn       3.33531000       9.19212000      -5.30640000      -0.64924232       0.56335833      -0.12486746
Zn       1.62450000       9.91944000      -2.95935000      -0.94038502      -0.52666237       0.94612314
Zn       4.67854000       9.94815000      -2.88503000       1.06039036      -0.04072126      -0.92936015
Zn       1.67663000       9.89395000      -8.05314000       0.22796880       0.69343748      -1.83598186
Zn       4.77474000       9.94348000      -8.08318000       0.18405097       0.15298632      -0.82031275
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.67653698 magmom=9.26e-05 free_energy=-279.67662413 stress="-0.01274978968286291 -0.00023550852328103075 -0.0011136810741309252 -0.00023550852328103075 0.011187175968808147 -0.0021007851046530514 -0.0011136810741309252 -0.0021007851046530514 0.004339816415825708" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00467632       0.01747981       0.72514733
O        4.70901000       0.37493000      -1.99708000       0.00291806       0.03651393       0.72221583
O        1.56967000       0.37493000      -7.23145000      -0.00601045       0.00934428       0.72961719
O        4.70901000       0.37493000      -7.23163000       0.00359926       0.00995015       0.72913075
O        3.13933000       1.37281000      -4.61426000       0.00090147      -0.08478133       0.11427363
O        6.27867000       1.37281000      -4.61445000      -0.00585877      -0.09728227       0.11462676
O        3.13933000       1.37281000      -9.84882000       0.01196098      -0.10944458       0.09473290
O        6.27867000       1.37281000      -9.84900000      -0.00654999      -0.09068805       0.09491665
O        0.00000000       3.36856000      -1.99680000       0.04355847      -0.45316130       0.02750454
O        3.13934000       3.36856000      -1.99698000      -0.08483814      -0.52391403       0.02718849
O        0.00000000       3.36856000      -7.23136000      -0.05140115      -0.53271127       0.02457790
O        3.13934000       3.36856000      -7.23154000      -0.03219210      -0.64622146       0.04277905
O        1.56967000       4.36645000      -4.61417000      -0.16829427       0.17107993      -0.00708587
O        4.70900000       4.36645000      -4.61435000       0.11655519      -0.59537020       0.14926406
O        1.56967000       4.36645000      -9.84873000       0.04643822      -0.13518727      -0.16462689
O        4.70900000       4.36645000      -9.84891000      -0.01309652      -0.70744458       0.24516748
O        1.56832000       6.25895000      -2.00886000      -0.27613524      -0.73268477      -0.84364185
O        4.65071000       6.15134000      -2.05266000       0.29293548       1.32548278      -0.09467911
O        1.54482000       6.24059000      -7.38161000      -0.68688246       0.27551095       0.43453863
O        4.56999000       6.22934000      -7.20367000       0.78412427      -0.16478834      -0.74416497
O        3.04669000       7.18358000      -4.70779000       0.37844080       0.95439359       0.73484018
O        6.18542000       7.45136000      -4.75703000       0.12995926      -1.31506537       0.74802450
O        3.24058000       7.25815000     -10.07505000      -0.17648342       0.12287131       0.42845024
O        0.03672000       7.18140000     -10.07840000       0.60284220       0.95575792       0.37165228
O        0.04805000       9.12474000      -2.07199000      -0.63439539      -0.19226555      -0.58692441
O        3.03673000       9.08555000      -2.04350000       1.20274585       0.48678728       0.08564863
O        6.26307000       8.92092000      -7.40706000       1.23544076       0.83883354       0.79689652
O        3.26574000       8.94252000      -7.28803000      -0.75805355       0.79177658       0.04540426
O        1.70224000      10.17186000      -4.82651000      -0.51024691       0.26737344       0.27736823
O        4.71669000      10.38926000      -4.69678000       0.61235824      -0.73678173      -0.05590358
O        1.49176000      10.20489000      -9.92072000      -0.37787848      -0.28319874       0.73545514
O        4.65065000      10.13152000      -9.84674000       0.46410454       0.36773110      -1.17025757
Zn       1.56967000       0.37493000      -0.00603000       0.00237455       0.98860871      -1.40652018
Zn       4.70901000       0.37493000      -0.00622000      -0.00460074       0.98312885      -1.40182919
Zn       1.56967000       0.37493000      -5.24059000      -0.00179015       0.98470606      -1.41948926
Zn       4.70901000       0.37493000      -5.24077000       0.00048803       0.98318717      -1.42000025
Zn       3.13933000       1.37281000      -2.62340000      -0.00697371      -0.19995423       0.69288713
Zn       6.27867000       1.37281000      -2.62359000       0.00470581      -0.22164677       0.68238719
Zn       3.13933000       1.37281000      -7.85796000      -0.00419783      -0.15986048       0.71133382
Zn       6.27867000       1.37281000      -7.85814000       0.00033359      -0.18869396       0.70337313
Zn       0.00000000       3.36856000      -0.00594000       0.11819969      -0.63375136      -0.24206960
Zn       3.13934000       3.36856000      -0.00613000      -0.08597202      -0.59905017      -0.25825654
Zn       0.00000000       3.36856000      -5.24050000       0.01790127      -0.57215712      -0.30818479
Zn       3.13934000       3.36856000      -5.24068000      -0.03766984      -0.55496372      -0.34650423
Zn       1.56967000       4.36645000      -2.62331000       0.07562421      -0.32921380      -0.05017455
Zn       4.70900000       4.36645000      -2.62350000      -0.05136112      -1.08251354      -0.23134471
Zn       1.56967000       4.36645000      -7.85787000       0.05004323      -0.27801069       0.02018997
Zn       4.70900000       4.36645000      -7.85805000      -0.06035251      -0.07960944       0.23057963
Zn       1.66684000       6.20834000      -0.12669000       0.11831270       0.04787877       1.04900824
Zn       4.83521000       6.13866000      -0.06558000      -1.11123275       0.32176563      -0.66963736
Zn       1.49158000       6.25312000      -5.31443000      -0.58778529       0.31814140      -0.65781195
Zn       4.62113000       6.18176000      -5.22554000       0.47863215       1.04841273      -0.38156434
Zn       3.07484000       7.21004000      -2.68704000       0.79721782       0.19315616      -0.51812020
Zn       0.01141000       7.05699000      -2.74977000      -0.79185889       1.02003511      -0.56538660
Zn       3.09749000       7.16646000      -8.11608000      -0.00306793      -0.45085798       0.15412008
Zn       6.12751000       7.09965000      -8.15390000       0.37447124      -0.40944778       1.07895918
Zn       6.18864000       9.19696000      -0.16611000       0.37774591       0.41489042       0.96014669
Zn       3.07138000       9.31132000      -0.02680000      -0.09507355      -0.38347093      -0.60281716
Zn       0.07479000       9.34039000      -5.42192000      -0.65226259       0.12994610       0.18368091
Zn       3.28953000       9.24085000      -5.37018000       0.09369119      -0.36948935       0.56127846
Zn       1.57492000       9.86587000      -2.97066000      -0.21588657       0.13012233      -0.57223027
Zn       4.70646000       9.85389000      -2.87979000      -0.19791954      -0.23144184      -0.24754939
Zn       1.70122000       9.78813000      -8.05352000      -0.72782523      -0.23183311      -0.68890133
Zn       4.77226000       9.82992000      -8.07097000      -0.00980101       0.18209111       0.12831052
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.03709086 magmom=0.0005261 free_energy=-279.03711666 stress="-0.018524044537100263 0.0007834978701494233 -0.00029006391303347626 0.0007834978701494233 0.012222191127855959 -0.0007556199012537733 -0.00029006391303347626 -0.0007556199012537733 -0.004912473754653855" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00372394       0.04172717       0.72097830
O        4.70901000       0.37493000      -1.99708000       0.00337014       0.03757749       0.72186352
O        1.56967000       0.37493000      -7.23145000       0.00409294       0.01717529       0.72527783
O        4.70901000       0.37493000      -7.23163000      -0.00491637       0.01339035       0.72476793
O        3.13933000       1.37281000      -4.61426000       0.01768795      -0.11206459       0.11770403
O        6.27867000       1.37281000      -4.61445000      -0.01907843      -0.13517417       0.12558755
O        3.13933000       1.37281000      -9.84882000       0.01347447      -0.12244156       0.09416175
O        6.27867000       1.37281000      -9.84900000      -0.00362573      -0.11470596       0.08719957
O        0.00000000       3.36856000      -1.99680000      -0.07560334      -0.31515960       0.01432621
O        3.13934000       3.36856000      -1.99698000       0.04543605      -0.38984868       0.01910675
O        0.00000000       3.36856000      -7.23136000      -0.06894713      -0.55349912       0.03339098
O        3.13934000       3.36856000      -7.23154000       0.02919790      -0.45189006       0.02756750
O        1.56967000       4.36645000      -4.61417000      -0.07524106       0.02987657      -0.18414746
O        4.70900000       4.36645000      -4.61435000       0.10610271      -1.29367129       0.49782567
O        1.56967000       4.36645000      -9.84873000       0.11976278      -0.13911963      -0.29556687
O        4.70900000       4.36645000      -9.84891000       0.02672639      -0.49124093       0.10582136
O        1.58408000       6.24450000      -2.08993000      -0.06595585      -0.42692201       0.04291371
O        4.63314000       6.26654000      -2.01451000       0.53425222      -0.52458958      -1.14880054
O        1.45867000       6.27611000      -7.44551000       0.43750158      -0.36035278       0.77334430
O        4.72356000       6.29751000      -7.26573000      -1.21442316      -1.00568323       0.15325820
O        3.10995000       7.10446000      -4.77127000       0.07259179       1.39232359       0.94082183
O        0.00912000       7.24063000      -4.66064000      -0.89028424       0.36762732       0.13784401
O        3.27453000       7.19154000     -10.01549000       0.32695221       0.83545914      -0.27432283
O        0.11101000       7.17334000     -10.08826000       0.23607753       0.41777148      -0.70942280
O        0.01658000       9.18824000      -2.10932000       0.37358284      -0.99892530       0.07946675
O        3.10796000       9.11429000      -1.97913000      -0.23727522       0.12896611      -0.75981533
O        0.05134000       8.93492000      -7.23156000      -0.20365758       0.27918618      -1.06779306
O        3.16526000       8.90237000      -7.27090000       0.90555407       0.45667709      -0.16423604
O        1.63251000      10.23158000      -4.87104000       0.46249022      -0.11257479       0.96781656
O        4.80080000      10.31525000      -4.63037000      -0.91608835      -0.29450877      -0.81571092
O        1.39780000       9.96583000      -9.78032000       0.42570311       1.20992634      -1.56237399
O        4.73394000      10.08056000      -9.90708000      -0.80030515       0.19690367       0.36427062
Zn       1.56967000       0.37493000      -0.00603000       0.00048362       0.99673623      -1.38832767
Zn       4.70901000       0.37493000      -0.00622000      -0.00275372       0.99011408      -1.38786664
Zn       1.56967000       0.37493000      -5.24059000      -0.00369453       0.99721993      -1.40871030
Zn       4.70901000       0.37493000      -5.24077000       0.00279973       0.98414740      -1.40746864
Zn       3.13933000       1.37281000      -2.62340000      -0.00337576      -0.23114317       0.66429896
Zn       6.27867000       1.37281000      -2.62359000       0.00098244      -0.25134721       0.65273630
Zn       3.13933000       1.37281000      -7.85796000      -0.00215504      -0.20122907       0.68874147
Zn       6.27867000       1.37281000      -7.85814000      -0.00067394      -0.17680915       0.69986691
Zn       0.00000000       3.36856000      -0.00594000       0.13938651      -0.55294140      -0.15263307
Zn       3.13934000       3.36856000      -0.00613000      -0.09126836      -0.60434892      -0.16638116
Zn       0.00000000       3.36856000      -5.24050000       0.21255728      -0.53966608      -0.26191938
Zn       3.13934000       3.36856000      -5.24068000      -0.23597645      -0.52777837      -0.24010100
Zn       1.56967000       4.36645000      -2.62331000       0.04791975      -0.50054559      -0.34302261
Zn       4.70900000       4.36645000      -2.62350000      -0.07607958      -0.34984007      -0.04436793
Zn       1.56967000       4.36645000      -7.85787000      -0.01725302      -0.12754414      -0.01500719
Zn       4.70900000       4.36645000      -7.85805000      -0.01378274       0.11229306       0.14832839
Zn       1.80476000       6.20527000      -0.18730000      -1.10129854      -0.19779281       0.73167126
Zn       4.83745000       6.13676000      -0.16325000      -0.03670964       0.41681216       1.04669182
Zn       1.48352000       6.28848000      -5.39900000       0.11855025      -0.27213047      -0.52065858
Zn       4.65815000       6.11021000      -5.26197000       0.74911277       1.69672448      -0.79762658
Zn       3.12404000       7.17005000      -2.73842000      -0.10814631       1.01146263      -0.92937543
Zn       6.26695000       7.03007000      -2.73459000      -0.27944856       0.96072356      -0.43274596
Zn       3.07050000       7.10395000      -8.15189000       0.33186698      -0.43288266       1.22130876
Zn       6.11296000       7.04108000      -8.24324000       0.90599646       0.79529959       0.75193492
Zn       6.23975000       9.22969000      -0.23776000      -0.48480958      -0.65911300       0.75763613
Zn       3.02581000       9.35051000     -10.46655000       0.99478595      -0.40143112      -0.68641842
Zn       0.00053000       9.38993000      -5.40492000       0.03594661      -0.60573151       0.58076930
Zn       3.24078000       9.27618000      -5.40519000       0.17269540      -0.07087195       1.15496553
Zn       1.51538000       9.81207000      -3.00394000       1.23629106       0.23040098      -0.83963962
Zn       4.72434000       9.74285000      -2.88899000      -1.38046757       0.30723778       0.05649066
Zn       1.68924000       9.66747000      -8.08140000      -1.01364745      -0.17513013       1.81405281
Zn       4.77388000       9.71683000      -8.06252000       0.34073462      -0.20311079      -0.44034815
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-278.9970728 magmom=0.0002299 free_energy=-278.99714667 stress="-0.020099772573088842 -0.0006915359927339167 0.0016591206708987576 -0.0006915359927339167 0.009666491258789439 -0.0010961412039098954 0.0016591206708987576 -0.0010961412039098954 -0.004908539675278228" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00170015       0.03887614       0.73797646
O        4.70901000       0.37493000      -1.99708000       0.00166809       0.02093377       0.74290349
O        1.56967000       0.37493000      -7.23145000       0.00116684       0.03340720       0.70880305
O        4.70901000       0.37493000      -7.23163000      -0.00308147       0.04663733       0.70601910
O        3.13933000       1.37281000      -4.61426000       0.01726059      -0.17187165       0.10715025
O        6.27867000       1.37281000      -4.61445000      -0.01901354      -0.13885339       0.10784005
O        3.13933000       1.37281000      -9.84882000       0.00975406      -0.09152985       0.10831347
O        6.27867000       1.37281000      -9.84900000       0.00199472      -0.07519268       0.10595263
O        0.00000000       3.36856000      -1.99680000      -0.10782841      -0.46643343       0.09784024
O        3.13934000       3.36856000      -1.99698000       0.11970000      -0.48941417       0.11161285
O        0.00000000       3.36856000      -7.23136000      -0.02838150      -0.47934707      -0.06440658
O        3.13934000       3.36856000      -7.23154000      -0.04707107      -0.42379273      -0.06919986
O        1.56967000       4.36645000      -4.61417000       0.04935890       0.16700258      -0.50185357
O        4.70900000       4.36645000      -4.61435000      -0.10086286      -0.78041741       0.13049953
O        1.56967000       4.36645000      -9.84873000       0.19158926       0.15158224      -0.11543588
O        4.70900000       4.36645000      -9.84891000       0.09102836       0.00153701      -0.14019752
O        1.59103000       6.17036000      -2.16386000       0.52299430       1.07057615       0.85930314
O        4.69340000       6.26963000      -2.15076000      -0.83038588      -1.06222542       1.02195066
O        1.44813000       6.25419000      -7.36459000       0.22406407       0.05468604      -0.82177956
O        4.66543000       6.18855000      -7.32380000       0.03592000       0.72942950       0.06838625
O        3.19457000       7.32126000      -4.68017000      -0.54706538      -0.34654205      -1.70975593
O        6.23531000       7.09947000      -4.59363000       0.34815127       0.92726132      -1.54839236
O        3.35537000       7.29113000     -10.00373000      -0.24979721      -0.18177474      -0.06838047
O        0.22977000       7.25643000     -10.19590000      -0.75269071      -0.71770727       0.69049449
O        0.03870000       9.04424000      -2.15790000      -0.08681579      -0.19086232      -0.11933431
O        3.12218000       9.16359000      -2.04854000      -1.09052972      -0.46100546       0.37118669
O        0.08233000       9.00416000      -7.23600000      -0.94427514      -0.91053429       0.25182252
O        3.22961000       8.96637000      -7.28352000      -0.28141651      -0.52963228       0.04497093
O        1.63040000      10.27668000      -4.76629000      -0.40687173       0.07662879      -1.56947190
O        4.69853000      10.19067000      -4.70296000       0.05716384       0.77318123       0.56971232
O        1.42061000       9.99506000      -9.85308000       0.40870817       0.86206913       0.66541161
O        4.68417000      10.08003000      -9.92411000       0.53542528      -0.01843084       0.47266062
Zn       1.56967000       0.37493000      -0.00603000       0.00055243       0.97969022      -1.41324203
Zn       4.70901000       0.37493000      -0.00622000      -0.00375054       0.97593129      -1.41692184
Zn       1.56967000       0.37493000      -5.24059000       0.00135831       1.00333445      -1.38944049
Zn       4.70901000       0.37493000      -5.24077000      -0.00291298       0.99101797      -1.38441719
Zn       3.13933000       1.37281000      -2.62340000       0.00184711      -0.20420557       0.66488815
Zn       6.27867000       1.37281000      -2.62359000      -0.00363738      -0.21099226       0.66262430
Zn       3.13933000       1.37281000      -7.85796000      -0.00663541      -0.23341989       0.69479797
Zn       6.27867000       1.37281000      -7.85814000       0.00202036      -0.22200688       0.70182754
Zn       0.00000000       3.36856000      -0.00594000       0.09188241      -0.61718732      -0.29358928
Zn       3.13934000       3.36856000      -0.00613000      -0.04312038      -0.72340193      -0.28249088
Zn       0.00000000       3.36856000      -5.24050000       0.21710666      -0.48855854      -0.13747602
Zn       3.13934000       3.36856000      -5.24068000      -0.22258787      -0.45536193      -0.12408416
Zn       1.56967000       4.36645000      -2.62331000      -0.00129035      -1.13716315      -0.58272178
Zn       4.70900000       4.36645000      -2.62350000      -0.05644226      -0.52920531      -0.19177915
Zn       1.56967000       4.36645000      -7.85787000      -0.00686201      -0.68800625      -0.06727413
Zn       4.70900000       4.36645000      -7.85805000       0.01362693      -1.06238742      -0.13165213
Zn       1.87976000       6.19399000      -0.20191000      -0.76549209       0.21426538      -0.01464166
Zn       4.83196000       6.15785000      -0.21266000       0.41389398       0.55038150       0.41050679
Zn       1.47675000       6.31070000      -5.49665000       0.65722699       0.13272293       1.96111044
Zn       4.72827000       6.13546000      -5.33481000      -0.48401437       1.18720137      -0.00678958
Zn       3.16461000       7.18399000      -2.82845000      -0.83858508       0.52301265       0.72467380
Zn       6.24010000       7.06215000      -2.73765000       1.44384137       0.92610035       0.31241731
Zn       3.06235000       7.02197000      -8.12509000       0.31946384       0.50284878       0.55305029
Zn       6.14436000       7.02231000      -8.28556000       0.31797926       0.55562694       0.21432215
Zn       6.25689000       9.22910000      -0.26329000      -0.88206705      -0.02575627       0.54995639
Zn       3.03428000       9.36294000      -0.01158000       0.70030241      -0.35424779      -0.99005033
Zn       6.21748000       9.40319000      -5.36283000       1.25331252      -0.48061001       0.12467546
Zn       3.20097000       9.30018000      -5.37834000      -0.75595244      -0.59389443       0.20473071
Zn       1.51991000       9.77072000      -3.06821000       0.69943891      -0.21057753       1.42694735
Zn       4.67921000       9.65448000      -2.89995000       0.19152309       0.67463638      -0.41755934
Zn       1.62413000       9.54918000      -8.04397000       0.38879899       0.85525887      -0.93066064
Zn       4.79244000       9.60453000      -8.07975000       0.24101395       0.74671200      -1.38434043
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-278.75202523 magmom=0.0001239 free_energy=-278.75213329 stress="-0.016117928844265408 0.0004742491933383728 -0.0011361839864390561 0.0004742491933383728 0.007345119712284845 -0.0026053351895221964 -0.0011361839864390561 -0.0026053351895221964 0.00010985533537002664" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00935385       0.02333608       0.73738764
O        4.70901000       0.37493000      -1.99708000       0.00768724       0.04231157       0.73395566
O        1.56967000       0.37493000      -7.23145000      -0.00355218       0.03825582       0.71416474
O        4.70901000       0.37493000      -7.23163000      -0.00005451       0.04687877       0.71169080
O        3.13933000       1.37281000      -4.61426000       0.00678665      -0.14499739       0.10383039
O        6.27867000       1.37281000      -4.61445000      -0.00718292      -0.12563045       0.10823363
O        3.13933000       1.37281000      -9.84882000       0.00622108      -0.10625104       0.11046967
O        6.27867000       1.37281000      -9.84900000       0.00685589      -0.07299939       0.10550238
O        0.00000000       3.36856000      -1.99680000       0.06949569      -0.40934392       0.06427416
O        3.13934000       3.36856000      -1.99698000      -0.04673433      -0.57239042       0.09665317
O        0.00000000       3.36856000      -7.23136000      -0.01415346      -0.44673833      -0.04913585
O        3.13934000       3.36856000      -7.23154000      -0.09108557      -0.47090612      -0.03795395
O        1.56967000       4.36645000      -4.61417000       0.04672118       0.56058714      -0.37309029
O        4.70900000       4.36645000      -4.61435000      -0.07516972       0.17631461      -0.31562714
O        1.56967000       4.36645000      -9.84873000       0.23035755       0.29247793      -0.20359178
O        4.70900000       4.36645000      -9.84891000       0.09600979       0.24049339      -0.22148000
O        1.69377000       6.27987000      -2.08726000      -0.66326322      -0.38931350      -0.84574572
O        4.63853000       6.12665000      -2.13234000       0.30355794       2.13437135      -0.20111659
O        1.48081000       6.23249000      -7.41704000      -0.65181793      -0.04523910       0.09174070
O        4.60467000       6.19106000      -7.35219000       1.51702916       0.20766614       0.01942147
O        3.15846000       7.45874000      -4.85865000      -0.23446108      -2.14666380       0.70924648
O        6.24706000       7.19370000      -4.77855000       0.45051063       1.05565123       1.11666195
O        3.38867000       7.37108000     -10.01094000      -0.58877544      -0.67905250       0.30036608
O        0.20132000       7.21450000     -10.18916000      -0.10225534      -0.00166207       0.12464104
O        0.04716000       8.88449000      -2.20444000      -0.75783978       2.29139637       0.61137804
O        2.96118000       9.12008000      -2.06199000       1.44311590      -0.36131386       0.43584620
O        6.24234000       8.87972000      -7.21979000       0.77295824      -0.61246327       0.31459646
O        3.24522000       8.92854000      -7.28943000      -0.74174699      -0.11561528      -0.13017163
O        1.53992000      10.32731000      -4.89276000      -0.13254269      -0.13657756       0.81367749
O        4.61557000      10.22960000      -4.66921000       0.69145521       0.34398294       0.20471944
O        1.52784000      10.22021000      -9.83827000      -0.62921399      -0.97021383       0.15965006
O        4.71905000      10.09504000      -9.87657000       0.31978304       0.30632421      -1.44372988
Zn       1.56967000       0.37493000      -0.00603000       0.00460976       0.97890120      -1.41403480
Zn       4.70901000       0.37493000      -0.00622000      -0.00804095       0.98063166      -1.41160823
Zn       1.56967000       0.37493000      -5.24059000       0.00384480       0.99539353      -1.39342236
Zn       4.70901000       0.37493000      -5.24077000      -0.00548242       0.99246955      -1.39179675
Zn       3.13933000       1.37281000      -2.62340000      -0.00711726      -0.18524883       0.67837069
Zn       6.27867000       1.37281000      -2.62359000       0.00549452      -0.22902493       0.66465746
Zn       3.13933000       1.37281000      -7.85796000      -0.00587500      -0.22239690       0.69150341
Zn       6.27867000       1.37281000      -7.85814000       0.00022697      -0.22973434       0.69487339
Zn       0.00000000       3.36856000      -0.00594000       0.01315568      -0.56933348      -0.26132679
Zn       3.13934000       3.36856000      -0.00613000       0.03704820      -0.69180720      -0.28044952
Zn       0.00000000       3.36856000      -5.24050000       0.06733202      -0.46929763      -0.14972564
Zn       3.13934000       3.36856000      -5.24068000      -0.06175185      -0.43297277      -0.14923737
Zn       1.56967000       4.36645000      -2.62331000       0.04168394      -0.16217489      -0.26572505
Zn       4.70900000       4.36645000      -2.62350000      -0.00961899      -1.85889580      -0.62991596
Zn       1.56967000       4.36645000      -7.85787000      -0.00579218      -1.07175400      -0.13719968
Zn       4.70900000       4.36645000      -7.85805000       0.06806335      -1.13262806      -0.20439585
Zn       1.91215000       6.19210000      -0.20898000      -0.41230181       0.35016720       0.92725779
Zn       4.84771000       6.21076000      -0.23283000      -0.05233728      -0.00054929       0.80415178
Zn       1.51156000       6.33746000      -5.50244000       0.73682912      -0.23565737       1.12216978
Zn       4.77466000       6.23070000      -5.42085000      -1.04337778      -0.09538482       0.37530767
Zn       3.16468000       7.23089000      -2.90287000       0.02456428      -0.25864282      -0.09440956
Zn       6.27597000       7.13139000      -2.73550000       0.20164888      -2.04232247      -0.88535759
Zn       3.07306000       6.96640000      -8.06398000       0.25026193       1.70256833      -0.79924755
Zn       6.20051000       7.03722000      -8.31309000      -0.33986032       0.17594421       0.98156004
Zn       6.23242000       9.22374000      -0.25582000       0.79828713       0.58046206       0.85148545
Zn       3.08431000       9.35509000      -0.08030000      -0.22978648       0.09671120       0.15954424
Zn       6.21233000       9.38650000      -5.30682000      -0.17412601      -0.47772780      -0.41067261
Zn       3.11583000       9.29680000      -5.34088000      -0.26582927       0.63591770      -1.11601666
Zn       1.56486000       9.72482000      -3.08702000      -0.70485490       0.95550943      -0.95443252
Zn       4.62551000       9.59577000      -2.93028000       0.23501116       0.38570905       0.33004926
Zn       1.56574000       9.46717000      -8.04133000       0.45490021       0.96650514      -0.97054939
Zn       4.82007000       9.52310000      -8.17273000      -0.83615167       0.61598743       0.07212809
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-278.2070388 magmom=2.36e-05 free_energy=-278.20715964 stress="-0.015596672255473723 4.7518219284703725e-05 -0.001334412812073409 4.7518219284703725e-05 0.011270341169367287 -0.0033135738039599787 -0.001334412812073409 -0.0033135738039599787 0.0016350075054097307" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00552925       0.05296600       0.72422375
O        4.70901000       0.37493000      -1.99708000       0.00647276       0.05238030       0.72472245
O        1.56967000       0.37493000      -7.23145000       0.00919829       0.03674277       0.72136743
O        4.70901000       0.37493000      -7.23163000      -0.00959575       0.02807407       0.72332978
O        3.13933000       1.37281000      -4.61426000       0.00115176      -0.12317239       0.12080190
O        6.27867000       1.37281000      -4.61445000       0.00147647      -0.13852111       0.13368664
O        3.13933000       1.37281000      -9.84882000       0.00458303      -0.13323016       0.09716481
O        6.27867000       1.37281000      -9.84900000       0.00828405      -0.09904098       0.08241164
O        0.00000000       3.36856000      -1.99680000       0.01083577      -0.20589076       0.03228724
O        3.13934000       3.36856000      -1.99698000       0.00517166      -0.36713694       0.04373849
O        0.00000000       3.36856000      -7.23136000      -0.03216689      -0.58499888      -0.00452940
O        3.13934000       3.36856000      -7.23154000       0.01533719      -0.38268527      -0.01143035
O        1.56967000       4.36645000      -4.61417000      -0.07619540       0.62689585      -0.29054706
O        4.70900000       4.36645000      -4.61435000       0.09317369       0.70194323      -0.30698099
O        1.56967000       4.36645000      -9.84873000       0.23788299       0.18542023      -0.43136388
O        4.70900000       4.36645000      -9.84891000       0.03231676       0.37651773      -0.34859063
O        1.67912000       6.34406000      -2.13378000      -0.18545545      -1.00935285       0.05157277
O        4.63350000       6.32841000      -2.14429000       0.64385463      -0.49582482      -0.36201591
O        1.43515000       6.20333000      -7.46963000       1.08167307       0.00291445       1.29554844
O        4.81022000       6.25886000      -7.39053000      -1.22438197      -0.92378813       0.08180229
O        3.09701000       7.23663000      -4.95890000       1.62696439       1.22863522       1.19155504
O        0.07227000       7.49013000      -4.77428000      -0.43856324      -2.05209224       1.02993120
O        3.30110000       7.32482000      -9.95423000       0.30893172       0.14616358      -0.00669412
O        0.15071000       7.16841000     -10.15263000       0.81598087       0.74951789      -0.49826595
O        6.20631000       9.10813000      -2.15645000       1.31885974      -0.30244748       0.00090506
O        3.00676000       9.00452000      -2.01963000      -0.44877608       0.42165292      -0.87539638
O        6.21576000       8.64246000      -7.15915000      -0.06902067       2.11425185      -0.90926141
O        3.11907000       8.85746000      -7.30751000       1.12940410       0.58665566       0.16551161
O        1.44169000      10.37797000      -4.91338000       1.10536686      -0.02955126       0.79771610
O        4.66762000      10.36433000      -4.59448000      -0.95647830      -0.82901619      -1.04704349
O        1.52045000      10.27541000      -9.77878000       0.18842769      -1.26408500      -0.61347348
O        4.80218000      10.18175000     -10.04780000      -1.39304846       0.10974246       1.06446352
Zn       1.56967000       0.37493000      -0.00603000       0.00317117       0.98243357      -1.38941116
Zn       4.70901000       0.37493000      -0.00622000      -0.00467719       0.98351194      -1.38890615
Zn       1.56967000       0.37493000      -5.24059000      -0.00558853       0.98614402      -1.40900164
Zn       4.70901000       0.37493000      -5.24077000       0.00516447       0.98496199      -1.41044546
Zn       3.13933000       1.37281000      -2.62340000      -0.00036410      -0.24688933       0.65714865
Zn       6.27867000       1.37281000      -2.62359000       0.00001154      -0.28165576       0.63781257
Zn       3.13933000       1.37281000      -7.85796000       0.00172577      -0.23297245       0.68709546
Zn       6.27867000       1.37281000      -7.85814000      -0.00312886      -0.17594978       0.71306104
Zn       0.00000000       3.36856000      -0.00594000       0.00968320      -0.48490113      -0.15419101
Zn       3.13934000       3.36856000      -0.00613000       0.04592131      -0.61508774      -0.17321960
Zn       0.00000000       3.36856000      -5.24050000       0.00515183      -0.42669648      -0.23048153
Zn       3.13934000       3.36856000      -5.24068000       0.00300421      -0.40219828      -0.17861176
Zn       1.56967000       4.36645000      -2.62331000       0.06833386       0.08284415      -0.17396725
Zn       4.70900000       4.36645000      -2.62350000      -0.09003304      -0.00370597      -0.21817359
Zn       1.56967000       4.36645000      -7.85787000      -0.02483002      -1.17964924      -0.13784547
Zn       4.70900000       4.36645000      -7.85805000       0.04980268      -0.58998947      -0.09777895
Zn       1.91718000       6.20810000      -0.17332000      -1.08708407      -0.08373735      -0.02804244
Zn       4.86051000       6.27021000      -0.21196000      -0.85210019      -0.52814661       0.24634169
Zn       1.58057000       6.34871000      -5.43728000      -1.79522436      -1.26957450      -0.48878817
Zn       4.77629000       6.34298000      -5.49264000       0.53276260      -0.15905291       1.07535186
Zn       3.15986000       7.26987000      -2.98557000      -0.07904351      -0.72987064       0.03950505
Zn       0.05820000       7.12871000      -2.77330000      -0.39672448       0.43722919      -0.22192259
Zn       3.10302000       6.99019000      -8.02840000       0.29452914       0.34737461       0.04131285
Zn       6.24737000       7.06648000      -8.29284000       0.10647154       0.07498959      -0.04350133
Zn       6.25361000       9.24408000      -0.20268000       1.83884978      -0.12858369      -0.16842145
Zn       3.13235000       9.34925000      -0.14998000      -0.68183210       0.50410577       1.26174094
Zn       6.19667000       9.33842000      -5.26688000      -1.10764025       0.51887835      -0.87640083
Zn       3.00088000       9.31239000      -5.35763000       1.13004492       0.51757969      -0.64190508
Zn       1.58538000       9.71758000      -3.13619000      -0.75492865       0.54744310       0.48763330
Zn       4.57874000       9.55692000      -2.94967000       0.10926248       1.01558850       0.08072628
Zn       1.52294000       9.43234000      -8.09876000      -0.63762123       0.78821539      -0.34597965
Zn       4.81252000       9.46794000      -8.28627000      -0.48920597       0.28772169       0.47211834
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-278.33376622 magmom=8.94e-05 free_energy=-278.33397987 stress="-0.01541978538400103 -0.0006478630423914872 0.0008360243887039 -0.0006478630423914872 0.01148495605984566 -0.0031807306284717947 0.0008360243887039 -0.0031807306284717947 -0.0037679188059713824" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00076373       0.05773296       0.73437457
O        4.70901000       0.37493000      -1.99708000       0.00143178       0.04755252       0.73696772
O        1.56967000       0.37493000      -7.23145000       0.00759149       0.03580884       0.70916626
O        4.70901000       0.37493000      -7.23163000      -0.00428803       0.03698142       0.70958984
O        3.13933000       1.37281000      -4.61426000      -0.01051234      -0.14247943       0.12094774
O        6.27867000       1.37281000      -4.61445000       0.01498495      -0.17099613       0.12677484
O        3.13933000       1.37281000      -9.84882000       0.00022593      -0.09802058       0.09213248
O        6.27867000       1.37281000      -9.84900000       0.01050890      -0.08460566       0.08706898
O        0.00000000       3.36856000      -1.99680000      -0.06705010      -0.33722157       0.10884989
O        3.13934000       3.36856000      -1.99698000       0.12113494      -0.36558480       0.11187315
O        0.00000000       3.36856000      -7.23136000       0.05654149      -0.54539234      -0.07459274
O        3.13934000       3.36856000      -7.23154000       0.03111266      -0.44697713      -0.07936615
O        1.56967000       4.36645000      -4.61417000      -0.06291429       0.43637738      -0.30858174
O        4.70900000       4.36645000      -4.61435000       0.15799118       0.60517404      -0.25144795
O        1.56967000       4.36645000      -9.84873000       0.14822983       0.31732665      -0.16063709
O        4.70900000       4.36645000      -9.84891000       0.08857654       0.58961609      -0.45126092
O        1.63823000       6.21027000      -2.18028000       0.81534840       0.62085875       0.82024334
O        4.74157000       6.47458000      -2.20515000      -0.64678137      -1.49513565       1.03808458
O        1.56012000       6.19762000      -7.27476000      -0.24799694       0.45896436      -0.76893253
O        4.83121000       6.17594000      -7.40924000      -0.20844918       0.89752287       0.20800068
O        3.26347000       7.18798000      -4.85259000      -1.36476157       1.13862906      -1.35946598
O        0.09931000       7.43927000      -4.60677000      -0.04836996      -0.30395300      -2.48903282
O        3.27108000       7.29991000      -9.89812000       0.54630944       0.23525429      -0.41535477
O        0.23121000       7.26897000     -10.19633000      -0.61040408      -0.12097384       0.64930034
O        0.01644000       9.35150000      -2.10364000      -0.49969303      -0.75301587      -0.41539321
O        2.99604000       8.96759000      -2.10417000      -0.38394892       0.45298053       0.43521952
O        6.19480000       8.80735000      -7.26058000       0.00256154       0.50329688       0.36515593
O        3.17968000       8.91713000      -7.31317000      -0.32589402       0.37187020      -0.29023448
O        1.52504000      10.42725000      -4.80417000      -1.02200037      -0.10204640      -1.38704850
O        4.54492000      10.31824000      -4.72179000       0.20750243      -0.97347008       0.10409558
O        1.55262000      10.08140000      -9.85776000       0.68622330       0.74918934      -0.19497188
O        4.67305000      10.27698000     -10.05837000       1.04623328      -0.60384032       0.53665259
Zn       1.56967000       0.37493000      -0.00603000      -0.00027594       0.97858568      -1.39878172
Zn       4.70901000       0.37493000      -0.00622000      -0.00166491       0.97917095      -1.40494836
Zn       1.56967000       0.37493000      -5.24059000      -0.00705736       0.99333470      -1.39960162
Zn       4.70901000       0.37493000      -5.24077000       0.00586784       1.00107874      -1.39946096
Zn       3.13933000       1.37281000      -2.62340000       0.01174390      -0.23870277       0.64214795
Zn       6.27867000       1.37281000      -2.62359000      -0.01161798      -0.24229733       0.63339240
Zn       3.13933000       1.37281000      -7.85796000       0.00088499      -0.21634758       0.70625882
Zn       6.27867000       1.37281000      -7.85814000      -0.00004992      -0.18313146       0.72104608
Zn       0.00000000       3.36856000      -0.00594000      -0.03258315      -0.54131950      -0.24779662
Zn       3.13934000       3.36856000      -0.00613000       0.07579918      -0.64541348      -0.23985228
Zn       0.00000000       3.36856000      -5.24050000      -0.11334768      -0.37606064      -0.16663053
Zn       3.13934000       3.36856000      -5.24068000       0.11635085      -0.33029954      -0.14786190
Zn       1.56967000       4.36645000      -2.62331000      -0.00553784      -0.78675074      -0.31289325
Zn       4.70900000       4.36645000      -2.62350000      -0.03324875       0.43468183      -0.26703344
Zn       1.56967000       4.36645000      -7.85787000      -0.06219310      -0.92026865      -0.06575476
Zn       4.70900000       4.36645000      -7.85805000      -0.05624386      -1.52088850      -0.20298427
Zn       1.86335000       6.21949000      -0.13548000      -0.61627575      -0.32518363      -0.79123593
Zn       4.83337000       6.30542000      -0.17519000      -0.17868980      -0.27576611      -0.42410863
Zn       1.58050000       6.29889000      -5.38091000      -0.20688274      -0.46458545       0.85558737
Zn       4.80805000       6.44499000      -5.51099000       1.34091472      -1.13380584       0.58089956
Zn       3.15033000       7.26573000      -3.05738000      -0.25248075      -1.11689371       2.41481193
Zn       0.10462000       7.13342000      -2.81962000       0.11055979       0.62209244       1.89287458
Zn       3.15069000       7.04315000      -7.99215000       0.08256207       0.10287890       0.32399395
Zn       0.02556000       7.09504000      -8.26431000       0.52526745      -0.60506687       0.25664612
Zn       0.08038000       9.26745000      -0.15412000      -1.19794414       0.31015759      -1.08214965
Zn       3.14337000       9.36469000      -0.16434000      -0.39039136      -0.40034815      -0.30301506
Zn       6.12478000       9.31180000      -5.27136000       0.07201319       0.90354050      -0.43854690
Zn       2.94477000       9.36106000      -5.41625000       1.26698137       0.05781486      -0.63717446
Zn       1.56122000       9.74254000      -3.15678000      -0.45131031       0.28632899       1.79499150
Zn       4.54940000       9.57310000      -2.96339000       1.37943000       1.16918366      -0.10747021
Zn       1.45646000       9.43847000      -8.17122000       0.98285643       0.43287019       0.93878171
Zn       4.77057000       9.43209000      -8.37777000      -0.79364405       1.03998753       0.22769129
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-278.69528483 magmom=0.0001209 free_energy=-278.69538133 stress="-0.019893717956067182 8.612657194504484e-05 0.0010336204875921256 8.612657194504484e-05 0.013274906233109354 -0.003162198664133697 0.0010336204875921256 -0.003162198664133697 -0.0024500699292690615" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00089356       0.04695356       0.73229345
O        4.70901000       0.37493000      -1.99708000       0.00456048       0.03217101       0.73430312
O        1.56967000       0.37493000      -7.23145000       0.00022081       0.03656586       0.71240357
O        4.70901000       0.37493000      -7.23163000       0.00199011       0.04186169       0.71318942
O        3.13933000       1.37281000      -4.61426000      -0.02395611      -0.14550020       0.11069193
O        6.27867000       1.37281000      -4.61445000       0.02791347      -0.15100264       0.11244974
O        3.13933000       1.37281000      -9.84882000      -0.00622224      -0.10470031       0.10201882
O        6.27867000       1.37281000      -9.84900000       0.01482848      -0.09633758       0.10168073
O        0.00000000       3.36856000      -1.99680000       0.08044096      -0.37206355       0.07089569
O        3.13934000       3.36856000      -1.99698000       0.04933841      -0.45084878       0.08711592
O        0.00000000       3.36856000      -7.23136000       0.10968539      -0.40199193      -0.03557652
O        3.13934000       3.36856000      -7.23154000      -0.01674193      -0.40843879      -0.04207822
O        1.56967000       4.36645000      -4.61417000       0.02678075       0.03062632       0.02161045
O        4.70900000       4.36645000      -4.61435000       0.08702285       0.55293172      -0.25032916
O        1.56967000       4.36645000      -9.84873000       0.07523021       0.31953469      -0.02884851
O        4.70900000       4.36645000      -9.84891000       0.13112451       0.46995185      -0.29260441
O        1.74183000       6.19841000      -2.07458000      -0.59485527       0.71861204      -0.42850280
O        4.76288000       6.32699000      -2.09887000       0.14371336       0.07262254      -0.68137534
O        1.64711000       6.27089000      -7.22427000      -0.91045065      -0.46414759      -0.91451927
O        4.78757000       6.22731000      -7.38231000       1.00660956       0.12856915      -0.22241534
O        3.22946000       7.39312000      -4.93878000      -0.52366287      -0.56369717       0.44624818
O        0.10716000       7.28002000      -4.78054000       0.31187906       1.47387179       1.51179869
O        3.33488000       7.32645000      -9.91683000      -0.77425706      -0.06945074       0.04244016
O        0.21035000       7.35232000     -10.12548000      -0.44016872      -0.64990330       0.15226004
O        6.27840000       9.40685000      -2.11581000      -1.03948881      -1.21797776      -0.04483209
O        2.93540000       9.02227000      -2.13255000       0.95495218      -0.03894365      -0.07222711
O        6.16609000       9.11302000      -7.29421000      -0.06503820      -1.08964835       0.27487692
O        3.18253000       9.05498000      -7.38093000      -0.88311633      -0.35446707      -0.34492551
O        1.42162000      10.42060000      -4.90493000      -0.39454971      -0.86293000       0.52401337
O        4.47904000      10.10090000      -4.80716000       0.58448438       1.00531970       1.40241873
O        1.67110000      10.04279000      -9.94380000      -1.04410658       1.38652511       0.93637458
O        4.71865000      10.27124000     -10.00972000       0.79214715       0.01622807      -1.83951461
Zn       1.56967000       0.37493000      -0.00603000       0.00035879       0.97474715      -1.40528012
Zn       4.70901000       0.37493000      -0.00622000      -0.00236354       0.97993264      -1.40832560
Zn       1.56967000       0.37493000      -5.24059000      -0.00055373       0.98200199      -1.39557568
Zn       4.70901000       0.37493000      -5.24077000      -0.00083535       0.99789236      -1.39636947
Zn       3.13933000       1.37281000      -2.62340000       0.00947429      -0.21496872       0.66364239
Zn       6.27867000       1.37281000      -2.62359000      -0.00701586      -0.23308256       0.65567053
Zn       3.13933000       1.37281000      -7.85796000       0.00128175      -0.22125469       0.69372487
Zn       6.27867000       1.37281000      -7.85814000       0.00012959      -0.22555422       0.69403577
Zn       0.00000000       3.36856000      -0.00594000      -0.11888826      -0.53129439      -0.24634317
Zn       3.13934000       3.36856000      -0.00613000       0.14448285      -0.59516767      -0.25437749
Zn       0.00000000       3.36856000      -5.24050000      -0.28334447      -0.44378335      -0.16421825
Zn       3.13934000       3.36856000      -5.24068000       0.28801657      -0.37476405      -0.17836601
Zn       1.56967000       4.36645000      -2.62331000      -0.05151119      -0.85981306      -0.16773878
Zn       4.70900000       4.36645000      -2.62350000      -0.02009200       0.11506521      -0.26658904
Zn       1.56967000       4.36645000      -7.85787000       0.02086672      -0.20982966       0.09923798
Zn       4.70900000       4.36645000      -7.85805000      -0.04512939      -0.78272904      -0.11959469
Zn       1.77565000       6.21613000      -0.13377000       0.29246790       0.33585986       0.44485185
Zn       4.79407000       6.32044000      -0.15683000       0.37381979      -0.42896862       0.17668531
Zn       1.56297000       6.21466000      -5.29096000       1.35565822      -0.20187644      -0.15708351
Zn       4.89472000       6.48699000      -5.49229000      -1.56295202      -1.21147901       0.37699820
Zn       3.13188000       7.20213000      -3.01966000       0.70542180      -0.20674921       0.55160065
Zn       0.14681000       7.17369000      -2.78690000      -0.46500455       0.20532906       0.42559211
Zn       3.20213000       7.10665000      -7.94274000      -0.26622840       0.73647721      -0.35695587
Zn       0.10939000       7.09591000      -8.22333000      -0.10677782       0.02999426       1.06766753
Zn       0.13072000       9.30692000      -0.16135000      -1.51994823       0.52438564      -0.68736539
Zn       3.14953000       9.35771000      -0.19137000       1.68268457      -0.81076384      -0.85965388
Zn       6.05935000       9.33701000      -5.30898000       1.59206881       0.12488854      -0.94539155
Zn       2.94370000       9.40945000      -5.51151000      -0.99944135      -0.32181261      -0.37500766
Zn       1.51677000       9.79420000      -3.10768000       0.20358529       1.09828679      -1.04672749
Zn       4.58320000       9.65169000      -2.98204000       0.06627428       0.48084060       0.24902554
Zn       1.44205000       9.47340000      -8.20286000       1.12331386       0.84010707       0.33857888
Zn       4.68964000       9.44551000      -8.44238000      -0.09523298       0.55778707       1.40231740
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-278.92319425 magmom=1.44e-05 free_energy=-278.92396496 stress="-0.017989943053599203 3.323782740844748e-05 -0.0011881812874347494 3.323782740844748e-05 0.013969841357954736 -0.0020472267522929017 -0.0011881812874347494 -0.0020472267522929017 -0.0006795676493246705" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00011049       0.02889582       0.71944102
O        4.70901000       0.37493000      -1.99708000       0.00155027       0.04772439       0.71530718
O        1.56967000       0.37493000      -7.23145000       0.00490237       0.04412897       0.72622206
O        4.70901000       0.37493000      -7.23163000      -0.00379620       0.03375088       0.72901965
O        3.13933000       1.37281000      -4.61426000      -0.03007627      -0.08895227       0.09962001
O        6.27867000       1.37281000      -4.61445000       0.03314464      -0.10438249       0.10351859
O        3.13933000       1.37281000      -9.84882000      -0.00393283      -0.13119326       0.11055800
O        6.27867000       1.37281000      -9.84900000       0.00824230      -0.12806658       0.10815441
O        0.00000000       3.36856000      -1.99680000       0.20689614      -0.40110945      -0.00396688
O        3.13934000       3.36856000      -1.99698000      -0.08983280      -0.42464868      -0.00727038
O        0.00000000       3.36856000      -7.23136000       0.06895997      -0.43160302       0.05328677
O        3.13934000       3.36856000      -7.23154000       0.03869953      -0.33198035       0.03685085
O        1.56967000       4.36645000      -4.61417000       0.00996508      -0.65189107       0.31591647
O        4.70900000       4.36645000      -4.61435000       0.05683812       0.63396397      -0.40668801
O        1.56967000       4.36645000      -9.84873000       0.06470119       0.15405038      -0.16975102
O        4.70900000       4.36645000      -9.84891000       0.03600989       0.34065141      -0.14653771
O        1.71869000       6.31792000      -2.03967000      -0.64261674      -1.05485254      -0.32225624
O        4.78592000       6.20735000      -2.10163000      -0.02578807       1.08070020      -0.33767463
O        1.60014000       6.24895000      -7.34385000       1.21074682      -0.55227879       1.05444094
O        4.89669000       6.31842000      -7.38504000      -0.91663368      -0.79480700       0.27294231
O        3.08341000       7.46895000      -4.96900000       0.78469287      -1.29492234       0.78617366
O        0.15973000       7.38518000      -4.73758000      -0.38879509      -0.23920845       0.63970410
O        3.25722000       7.34284000      -9.93345000      -0.31739335      -0.09953797       0.13529708
O        0.09976000       7.31430000     -10.03512000       0.21339981       0.03526147      -0.45211652
O        6.14210000       9.19849000      -2.13291000       1.81994536      -0.70031987      -0.17538271
O        3.01752000       9.07638000      -2.17013000      -0.74657070      -0.08164778      -0.26055183
O        6.12961000       9.17642000      -7.29867000       0.00564661      -0.80145072      -0.96766465
O        3.06090000       9.11120000      -7.48168000       1.21057721      -0.44375644       0.87883134
O        1.29316000      10.29209000      -4.91461000       1.68449241       0.69956005       0.65165361
O        4.48314000      10.08122000      -4.70139000      -0.63275917       0.88945834      -1.76800642
O        1.65887000      10.25915000      -9.90443000       0.29140378      -0.45696902      -0.93905275
O        4.87058000      10.24564000     -10.21321000      -1.99900456       0.13964627       1.28413842
Zn       1.56967000       0.37493000      -0.00603000      -0.00104593       0.97990165      -1.40318583
Zn       4.70901000       0.37493000      -0.00622000      -0.00125841       0.98475482      -1.39916559
Zn       1.56967000       0.37493000      -5.24059000      -0.00286165       0.96523539      -1.40290504
Zn       4.70901000       0.37493000      -5.24077000       0.00062177       0.98671852      -1.40844034
Zn       3.13933000       1.37281000      -2.62340000       0.00055451      -0.22109347       0.69019136
Zn       6.27867000       1.37281000      -2.62359000       0.00112933      -0.22270004       0.68781709
Zn       3.13933000       1.37281000      -7.85796000       0.00484983      -0.23794687       0.66589218
Zn       6.27867000       1.37281000      -7.85814000      -0.00344282      -0.21701136       0.67477211
Zn       0.00000000       3.36856000      -0.00594000      -0.08467971      -0.46601317      -0.21453052
Zn       3.13934000       3.36856000      -0.00613000       0.10393948      -0.50762669      -0.20973271
Zn       0.00000000       3.36856000      -5.24050000      -0.36855299      -0.55442209      -0.25625644
Zn       3.13934000       3.36856000      -5.24068000       0.38428688      -0.51965614      -0.24719566
Zn       1.56967000       4.36645000      -2.62331000      -0.01703246      -0.16255427       0.27527117
Zn       4.70900000       4.36645000      -2.62350000       0.00083009      -0.49469666      -0.29898646
Zn       1.56967000       4.36645000      -7.85787000       0.01632330      -0.34881557      -0.07738993
Zn       4.70900000       4.36645000      -7.85805000       0.00964357      -0.04163102      -0.05266850
Zn       1.70755000       6.22718000      -0.11270000       0.07709390       0.41401570       0.73086674
Zn       4.77484000       6.31208000      -0.13464000      -0.00718581      -0.24408188       0.14574108
Zn       1.60601000       6.13917000      -5.21569000       0.39039769       1.46788440      -1.09748965
Zn       4.90983000       6.46265000      -5.45188000      -1.03039310      -0.28004584       0.76767771
Zn       3.15318000       7.13511000      -2.94768000       1.20337016       0.85588793      -0.48294525
Zn       0.16084000       7.22454000      -2.72483000      -1.03048432       0.41709596      -0.11069508
Zn       3.23564000       7.19035000      -7.91222000      -0.26628257      -0.55623326      -0.28065747
Zn       0.17661000       7.10203000      -8.13963000      -0.66241269       1.19092334      -0.08285612
Zn       0.10912000       9.36170000      -0.20674000       1.49709682      -0.42944652      -0.15091167
Zn       3.21584000       9.31831000      -0.24884000      -0.47179374       0.34028796       0.33034390
Zn       6.06560000       9.36261000      -5.38896000      -0.48897773      -0.63034429      -0.45673417
Zn       2.91157000       9.44120000      -5.60859000      -0.01866272       0.15628685       1.09545522
Zn       1.48405000       9.88670000      -3.09796000       0.10046757      -0.27112679       0.20359817
Zn       4.61547000       9.74959000      -2.98024000      -0.52328069       0.21437838       1.15368858
Zn       1.47053000       9.54912000      -8.21268000      -1.70672026       1.18273117      -0.58195416
Zn       4.61531000       9.49898000      -8.44942000       0.94095832       1.33512980      -0.67077145
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.40466729 magmom=0.0006946 free_energy=-279.404916 stress="-0.012035428884470714 -0.0022983386426905475 -0.00037668998671235634 -0.0022983386426905475 0.011709246631393614 -0.004308111041186903 -0.00037668998671235634 -0.004308111041186903 0.0035239489870853573" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00301691       0.02299843       0.72634497
O        4.70901000       0.37493000      -1.99708000      -0.00239549       0.01476436       0.72786652
O        1.56967000       0.37493000      -7.23145000       0.00143238       0.02449310       0.72449970
O        4.70901000       0.37493000      -7.23163000       0.00227757       0.00970210       0.72782280
O        3.13933000       1.37281000      -4.61426000      -0.02181850      -0.12174227       0.11205019
O        6.27867000       1.37281000      -4.61445000       0.02636858      -0.11874303       0.10731216
O        3.13933000       1.37281000      -9.84882000       0.00022280      -0.12929003       0.09960252
O        6.27867000       1.37281000      -9.84900000       0.00171648      -0.12338606       0.10453863
O        0.00000000       3.36856000      -1.99680000       0.02729837      -0.49221394       0.03692100
O        3.13934000       3.36856000      -1.99698000       0.03131072      -0.43123549       0.02605986
O        0.00000000       3.36856000      -7.23136000       0.06966367      -0.48838153       0.01010223
O        3.13934000       3.36856000      -7.23154000       0.09969259      -0.51765293       0.01702432
O        1.56967000       4.36645000      -4.61417000      -0.11602293      -0.80811662       0.24172947
O        4.70900000       4.36645000      -4.61435000       0.10288546       0.58382302      -0.29300908
O        1.56967000       4.36645000      -9.84873000       0.01858948       0.13917940      -0.11585720
O        4.70900000       4.36645000      -9.84891000      -0.01841424       0.44153164      -0.23866397
O        1.60691000       6.23349000      -2.07527000       0.84428418      -0.09791561       0.31114002
O        4.79138000       6.29386000      -2.16551000      -0.28890089      -0.38222786       0.94096816
O        1.72318000       6.17091000      -7.27059000      -0.44460919       0.95934234       0.25929676
O        4.85760000       6.26111000      -7.34540000       0.05437647       0.12602509       0.13344646
O        3.12505000       7.30289000      -4.83988000       0.90760751       0.40842273      -0.07392839
O        0.13820000       7.46510000      -4.59473000      -0.45593592      -0.67951842      -1.63017071
O        3.13519000       7.34825000      -9.91997000       0.72377914       0.11930787      -0.04938260
O        0.04461000       7.29636000     -10.02764000       0.20014718       0.53037181       0.25046592
O        0.01669000       9.00153000      -2.16346000      -0.84483380       3.23474278       0.51544786
O        2.98492000       9.10928000      -2.23980000       0.32351194      -0.07020058       0.38801109
O        6.11557000       9.05981000      -7.44954000       0.33245207      -0.02350132       0.50644058
O        3.11041000       9.09296000      -7.44286000      -0.47838593       0.44377169      -0.42152959
O        1.42117000      10.29602000      -4.84502000      -1.11484789       0.59929303      -0.88479709
O        4.41980000      10.24492000      -4.82411000       1.33105400      -0.16367286       0.73948734
O        1.67192000      10.36744000     -10.01243000      -0.04928390      -0.87705381       0.23808405
O        4.72730000      10.24231000     -10.20233000       1.17488217       0.44592934       0.07564064
Zn       1.56967000       0.37493000      -0.00603000      -0.00018388       0.99402434      -1.40269605
Zn       4.70901000       0.37493000      -0.00622000      -0.00133420       0.99309540      -1.40389049
Zn       1.56967000       0.37493000      -5.24059000      -0.00364626       0.98600116      -1.40581674
Zn       4.70901000       0.37493000      -5.24077000       0.00163739       1.00113828      -1.40939683
Zn       3.13933000       1.37281000      -2.62340000       0.00790330      -0.20437325       0.68197660
Zn       6.27867000       1.37281000      -2.62359000      -0.00739165      -0.18694118       0.68482830
Zn       3.13933000       1.37281000      -7.85796000       0.00476765      -0.17659479       0.69612523
Zn       6.27867000       1.37281000      -7.85814000      -0.00105858      -0.18776610       0.69328968
Zn       0.00000000       3.36856000      -0.00594000       0.00154772      -0.49383613      -0.26507888
Zn       3.13934000       3.36856000      -0.00613000       0.01593775      -0.51669245      -0.23992966
Zn       0.00000000       3.36856000      -5.24050000      -0.26117996      -0.50228917      -0.25069807
Zn       3.13934000       3.36856000      -5.24068000       0.28728989      -0.49860351      -0.28541593
Zn       1.56967000       4.36645000      -2.62331000      -0.07006394      -0.38225919       0.14962995
Zn       4.70900000       4.36645000      -2.62350000       0.06647103      -0.10776772      -0.16741856
Zn       1.56967000       4.36645000      -7.85787000      -0.02598309      -0.79835830      -0.18108232
Zn       4.70900000       4.36645000      -7.85805000      -0.04349023      -0.26495500       0.02712193
Zn       1.65437000       6.25414000      -0.06268000      -0.14959979      -0.16389801      -0.33925199
Zn       4.75724000       6.28943000      -0.10925000      -0.46049818      -0.13638354      -0.15571885
Zn       1.66297000       6.14380000      -5.20752000      -0.70021008       1.20159290      -0.65898476
Zn       4.86283000       6.42045000      -5.37934000      -0.06357546      -0.18971833       0.68481630
Zn       3.22335000       7.11630000      -2.90481000      -0.56204902       0.50678207       0.22341021
Zn       0.12405000       7.26994000      -2.67905000      -0.13915186      -1.83881245      -0.48497380
Zn       3.25039000       7.23193000      -7.90306000      -0.03763335      -1.15616855      -0.35656401
Zn       0.20491000       7.15339000      -8.06256000      -0.28213118      -0.43452768       0.13539199
Zn       0.14289000       9.39535000      -0.25170000       0.09391155      -0.02598531       0.25229185
Zn       3.24749000       9.29133000      -0.28883000      -1.78774511      -0.46631535      -0.26307610
Zn       6.06625000       9.35850000      -5.47771000      -0.14391757       0.10771799       0.55926465
Zn       2.88081000       9.46870000      -5.63628000       0.65425841      -0.45458339       1.39204323
Zn       1.46280000       9.95281000      -3.07788000       0.21657330      -0.52144892       0.63914763
Zn       4.62223000       9.83918000      -2.94094000       0.25991767      -0.23147612      -0.91994359
Zn       1.43414000       9.67098000      -8.24818000       0.32441399       0.85366542      -1.00804440
Zn       4.59511000       9.60959000      -8.47962000       0.36509277       0.71689050       0.06567887
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.79716094 magmom=0.0003601 free_energy=-279.79735509 stress="-0.010699478370518488 -0.0003867055803689331 0.0010464512328003132 -0.0003867055803689331 0.016980320669275368 -0.0038188416062050184 0.0010464512328003132 -0.0038188416062050184 0.0036088350590916325" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00086639       0.03822610       0.73189003
O        4.70901000       0.37493000      -1.99708000      -0.00048904       0.01466304       0.73533503
O        1.56967000       0.37493000      -7.23145000      -0.00220479       0.01496154       0.71938770
O        4.70901000       0.37493000      -7.23163000       0.00453409       0.02182542       0.71931568
O        3.13933000       1.37281000      -4.61426000      -0.01042379      -0.12844585       0.11646962
O        6.27867000       1.37281000      -4.61445000       0.01492596      -0.13960514       0.11430604
O        3.13933000       1.37281000      -9.84882000      -0.00299095      -0.10891259       0.09490295
O        6.27867000       1.37281000      -9.84900000       0.00299090      -0.10253420       0.09874079
O        0.00000000       3.36856000      -1.99680000      -0.04019100      -0.45357854       0.06770663
O        3.13934000       3.36856000      -1.99698000       0.10786435      -0.43929155       0.06826007
O        0.00000000       3.36856000      -7.23136000       0.13032319      -0.47273403      -0.01755608
O        3.13934000       3.36856000      -7.23154000       0.02073612      -0.52571393      -0.01266149
O        1.56967000       4.36645000      -4.61417000      -0.04669080      -0.18975973       0.09304755
O        4.70900000       4.36645000      -4.61435000       0.11213727       0.32166871       0.01984167
O        1.56967000       4.36645000      -9.84873000       0.00000153       0.29611322       0.06653630
O        4.70900000       4.36645000      -9.84891000      -0.00237388       0.30955244      -0.18410632
O        1.64775000       6.16974000      -2.04590000      -0.05335629       1.41448757       0.12107083
O        4.76271000       6.31707000      -2.03687000       0.46810178      -0.56265862       0.05437179
O        1.76271000       6.25231000      -7.15528000      -0.81969012      -0.25868096      -1.07149922
O        4.81589000       6.22280000      -7.27831000       0.51569429       0.35553330      -0.18452848
O        3.29386000       7.22836000      -4.72679000      -1.67275330       1.23498828      -0.32348720
O        0.04546000       7.40157000      -4.72379000       0.95134327       0.13372481       0.66851219
O        3.16052000       7.36627000      -9.91852000       0.19955918      -0.19748415      -0.10809564
O        0.03608000       7.37739000      -9.98884000       0.00284805      -0.14584241      -0.00517749
O        6.27564000       9.31117000      -2.14616000      -0.86077373      -0.91027074      -0.41923817
O        3.00636000       9.12352000      -2.24214000       0.27869966      -0.04372544      -0.27769755
O        6.16168000       8.98390000      -7.50074000      -0.04905597       1.55347532       0.54434787
O        3.09555000       9.15366000      -7.46447000      -0.35590426       0.23819830      -0.11336442
O        1.37317000      10.41926000      -4.91013000      -0.04114226      -0.56490222       0.38988108
O        4.57805000      10.36444000      -4.83442000      -0.61840289      -0.69391310       0.52386444
O        1.69576000      10.30121000     -10.08378000       0.39104669       0.34538672       0.04899661
O        4.74413000      10.32977000     -10.19598000       0.37669937      -0.23085136      -0.85269822
Zn       1.56967000       0.37493000      -0.00603000      -0.00012516       0.98657569      -1.40191743
Zn       4.70901000       0.37493000      -0.00622000      -0.00212840       0.98811396      -1.40731393
Zn       1.56967000       0.37493000      -5.24059000      -0.00214618       0.99171148      -1.40489916
Zn       4.70901000       0.37493000      -5.24077000      -0.00046228       0.99934964      -1.40319428
Zn       3.13933000       1.37281000      -2.62340000       0.00977469      -0.20482834       0.66935321
Zn       6.27867000       1.37281000      -2.62359000      -0.00977944      -0.20173734       0.66849260
Zn       3.13933000       1.37281000      -7.85796000      -0.00139178      -0.17234444       0.71051634
Zn       6.27867000       1.37281000      -7.85814000       0.00412384      -0.19204786       0.70440348
Zn       0.00000000       3.36856000      -0.00594000      -0.01705948      -0.53217053      -0.26985898
Zn       3.13934000       3.36856000      -0.00613000       0.02074022      -0.54244065      -0.26444434
Zn       0.00000000       3.36856000      -5.24050000      -0.12803305      -0.43351112      -0.23273942
Zn       3.13934000       3.36856000      -5.24068000       0.14578766      -0.44089375      -0.26382421
Zn       1.56967000       4.36645000      -2.62331000      -0.07255542      -0.83237123      -0.15181146
Zn       4.70900000       4.36645000      -2.62350000       0.04994770      -0.08878487      -0.12604801
Zn       1.56967000       4.36645000      -7.85787000       0.05516060      -0.05069666       0.15558942
Zn       4.70900000       4.36645000      -7.85805000      -0.03774854      -0.21198596       0.09321042
Zn       1.59975000       6.27404000      -0.02984000       0.08697337       0.07349004      -0.20302679
Zn       4.72036000       6.26274000      -0.08960000       0.09903140       0.27640768       0.68126332
Zn       1.68286000       6.21853000      -5.23386000      -0.46432426       0.61464210       0.42261294
Zn       4.81912000       6.36297000      -5.28197000       0.78220941      -1.29653213      -0.69721284
Zn       3.26084000       7.13119000      -2.85446000      -1.05770244       0.51409872       0.70021839
Zn       0.07933000       7.24640000      -2.66172000       0.35091924       0.22464097      -0.59745587
Zn       3.26275000       7.21335000      -7.91422000       0.21387957      -0.03216113      -0.28415827
Zn       0.21261000       7.17857000      -7.98797000      -0.44132853      -1.20338184      -0.11821704
Zn       0.18368000       9.41888000      -0.27497000      -1.17457785      -0.21425991       0.84345596
Zn       3.19471000       9.25013000      -0.32991000       0.06258055       0.12220574       0.66109053
Zn       6.05679000       9.35598000      -5.53333000       0.35109883       0.05647837       0.39884779
Zn       2.89030000       9.47570000      -5.58391000       0.99477309       0.38940135       0.99425087
Zn       1.46211000       9.99117000      -3.04297000       0.87105497       0.33072121      -1.48695103
Zn       4.63893000       9.91127000      -2.94641000      -0.24568427       0.16753681      -1.19499802
Zn       1.40566000       9.82778000      -8.33046000       0.43769529      -0.13747976       0.42715060
Zn       4.60028000       9.74886000      -8.49686000       0.11736764      -0.07164643       0.95094063
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.61566518 magmom=-0.0001934 free_energy=-279.6175017 stress="-0.01085142515768259 0.001392615951970331 0.0008050047249821909 0.001392615951970331 0.0221606116510872 -0.0031895117889364725 0.0008050047249821909 -0.0031895117889364725 0.00434678753240237" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00297559       0.03823574       0.72221669
O        4.70901000       0.37493000      -1.99708000      -0.00017038       0.04828979       0.72102857
O        1.56967000       0.37493000      -7.23145000       0.00317828       0.02892075       0.72461868
O        4.70901000       0.37493000      -7.23163000      -0.00133724       0.03562742       0.72322827
O        3.13933000       1.37281000      -4.61426000       0.01134054      -0.09990579       0.11112952
O        6.27867000       1.37281000      -4.61445000      -0.00657755      -0.10505434       0.11157975
O        3.13933000       1.37281000      -9.84882000      -0.00072007      -0.10288156       0.10033379
O        6.27867000       1.37281000      -9.84900000       0.00150754      -0.09504434       0.09910358
O        0.00000000       3.36856000      -1.99680000       0.09418652      -0.39109313       0.02171528
O        3.13934000       3.36856000      -1.99698000       0.01364371      -0.35377439       0.02030305
O        0.00000000       3.36856000      -7.23136000       0.07855618      -0.45194773       0.03445030
O        3.13934000       3.36856000      -7.23154000       0.04637890      -0.40638967       0.02558194
O        1.56967000       4.36645000      -4.61417000       0.06001306       0.35046058       0.03632698
O        4.70900000       4.36645000      -4.61435000      -0.00261657       0.05397448       0.14098832
O        1.56967000       4.36645000      -9.84873000      -0.00110310       0.33002519      -0.01212385
O        4.70900000       4.36645000      -9.84891000       0.01643081       0.01094668       0.07418103
O        1.68241000       6.35479000      -1.99331000      -0.60325636      -0.80202017      -0.19055968
O        4.81668000       6.22438000      -1.92789000      -0.16374892       0.27317631      -1.33620843
O        1.66228000       6.28714000      -7.23332000       1.15401853      -0.87960475       0.07422460
O        4.86605000       6.25861000      -7.24434000      -0.52268005      -0.17237342       0.05471760
O        3.20351000       7.39285000      -4.70275000       0.47551572      -0.11449400      -0.38350729
O        0.10295000       7.35052000      -4.74959000      -0.61396113       0.23401471       0.88231572
O        3.22753000       7.35047000      -9.93109000      -0.70227274      -0.07033743       0.17704544
O        0.03499000       7.43448000      -9.93807000      -0.02597418      -0.46859042       0.09871750
O        6.16122000       9.48957000      -2.17254000       1.74485812      -1.55272971       0.12866060
O        3.07658000       9.13078000      -2.28316000      -0.59238050       0.14808679       0.10111321
O        6.20402000       9.19110000      -7.45499000      -0.28926593      -0.09047641      -0.69973473
O        3.01435000       9.26709000      -7.50903000       0.61508505      -0.33092578       0.47924274
O        1.30639000      10.44139000      -4.91065000       0.89112470      -0.58246477       0.12748941
O        4.62658000      10.34705000      -4.76955000      -0.97555723      -0.03736700      -1.69754844
O        1.77612000      10.29733000     -10.14869000      -0.52922653       0.68197761      -0.14958905
O        4.84414000      10.37812000     -10.31797000      -1.17552588      -0.60883203       1.25745361
Zn       1.56967000       0.37493000      -0.00603000      -0.00186531       0.97474430      -1.40200507
Zn       4.70901000       0.37493000      -0.00622000       0.00115849       0.97856502      -1.40012352
Zn       1.56967000       0.37493000      -5.24059000      -0.00148528       0.97723555      -1.41032304
Zn       4.70901000       0.37493000      -5.24077000       0.00008612       0.97288660      -1.40894498
Zn       3.13933000       1.37281000      -2.62340000      -0.00410511      -0.23597289       0.67611497
Zn       6.27867000       1.37281000      -2.62359000       0.00693995      -0.22609995       0.67956862
Zn       3.13933000       1.37281000      -7.85796000       0.00056738      -0.21851888       0.68875020
Zn       6.27867000       1.37281000      -7.85814000       0.00285255      -0.20529804       0.69210855
Zn       0.00000000       3.36856000      -0.00594000      -0.01101168      -0.50017006      -0.24243810
Zn       3.13934000       3.36856000      -0.00613000       0.00197050      -0.50188471      -0.23662399
Zn       0.00000000       3.36856000      -5.24050000       0.09686398      -0.49048912      -0.28106990
Zn       3.13934000       3.36856000      -5.24068000      -0.07939030      -0.49144925      -0.26461848
Zn       1.56967000       4.36645000      -2.62331000       0.01031641       0.31430770       0.11669842
Zn       4.70900000       4.36645000      -2.62350000       0.02264909      -0.18228012       0.07731230
Zn       1.56967000       4.36645000      -7.85787000       0.02297086       0.01936719       0.14382509
Zn       4.70900000       4.36645000      -7.85805000       0.02809646       0.01231706       0.09640831
Zn       1.54943000       6.29736000      -0.00897000       0.24194604       0.28664495       0.06702573
Zn       4.68931000       6.24988000      -0.03049000       0.76706108       0.33304792       0.74220977
Zn       1.67521000       6.32831000      -5.24558000      -0.01423971      -0.30588847      -0.02013840
Zn       4.80623000       6.24998000      -5.21235000      -0.18644814       0.59581444      -0.36760463
Zn       3.24588000       7.17566000      -2.76864000       0.20033490       0.43859146       0.05889538
Zn       0.05165000       7.22578000      -2.67768000       0.13929717       0.80721512      -0.49913569
Zn       3.28420000       7.18990000      -7.94080000      -0.15234432       0.79635929       0.05939529
Zn       0.18858000       7.15472000      -7.92314000      -1.21321276       1.33284042      -0.85326998
Zn       0.16634000       9.43028000      -0.25896000      -0.45841606      -0.26850682       0.05410062
Zn       3.14136000       9.21016000      -0.34208000       1.43341065       0.16524227       0.34910179
Zn       6.06503000       9.35734000      -5.56092000       0.39909962       0.17616147       0.84421110
Zn       2.95378000       9.49840000      -5.47697000       0.26723479       0.30050809      -0.10661589
Zn       1.49955000      10.03873000      -3.07553000       0.00127869      -0.25611846      -0.31586314
Zn       4.63434000       9.99206000      -3.01511000      -0.66634263       0.21089609       0.43386875
Zn       1.40189000       9.97994000      -8.39242000       0.25812458      -0.34189681       0.86007075
Zn       4.61258000       9.88759000      -8.47119000      -0.11583695       0.01439944      -0.40938554
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.34424451 magmom=0.0001447 free_energy=-279.34485288 stress="-0.010964495750305236 -0.0014345715947673377 0.0007078670573995185 -0.0014345715947673377 0.0215155449358558 -0.004070069744710134 0.0007078670573995185 -0.004070069744710134 0.006475761233377249" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00488989       0.02533914       0.72562410
O        4.70901000       0.37493000      -1.99708000      -0.00163431       0.03798686       0.72297088
O        1.56967000       0.37493000      -7.23145000       0.00104595       0.02737647       0.72794346
O        4.70901000       0.37493000      -7.23163000       0.00306918       0.01445278       0.72879548
O        3.13933000       1.37281000      -4.61426000       0.02202032      -0.09302680       0.11264019
O        6.27867000       1.37281000      -4.61445000      -0.01826407      -0.10717398       0.10728593
O        3.13933000       1.37281000      -9.84882000       0.01142029      -0.11326823       0.09741015
O        6.27867000       1.37281000      -9.84900000      -0.01176572      -0.11167003       0.10236858
O        0.00000000       3.36856000      -1.99680000       0.07608877      -0.48007160       0.02685814
O        3.13934000       3.36856000      -1.99698000       0.00891272      -0.37516068       0.01704928
O        0.00000000       3.36856000      -7.23136000      -0.01461059      -0.49078759       0.03544252
O        3.13934000       3.36856000      -7.23154000       0.17074540      -0.53853337       0.03565449
O        1.56967000       4.36645000      -4.61417000       0.06925506       0.61722197      -0.00997207
O        4.70900000       4.36645000      -4.61435000      -0.08013034      -0.66388225       0.22573788
O        1.56967000       4.36645000      -9.84873000      -0.04635563       0.29502938      -0.17297010
O        4.70900000       4.36645000      -9.84891000       0.01751447       0.06636286       0.11370600
O        1.60841000       6.40212000      -1.97699000       0.28936710      -1.06236282      -0.10800666
O        4.82689000       6.20004000      -2.05704000      -0.77005378       0.71919562       0.71503497
O        1.73163000       6.18812000      -7.32522000      -0.44752273       1.11141695       0.71123280
O        4.82713000       6.26885000      -7.20000000      -0.07705639      -0.21293710       0.06451605
O        3.16490000       7.54628000      -4.74987000       0.69765622      -1.24011753       0.42521848
O        0.05916000       7.35867000      -4.61228000      -0.56877246       0.05496062      -1.45065680
O        3.15908000       7.32225000      -9.92221000      -0.07150775       0.16117393      -0.26470825
O        0.01660000       7.40150000      -9.86879000      -0.42793133       0.04541988      -0.08392002
O        0.03416000       9.33988000      -2.20854000      -1.12103988      -0.29556008      -0.21006432
O        3.05612000       9.18144000      -2.30629000       0.53071177       0.38466057       0.49865017
O        6.18850000       9.41543000      -7.51209000       0.07295935      -0.89010093       0.35769012
O        3.04372000       9.32167000      -7.46921000       0.09987510      -0.29111403      -0.20040385
O        1.39945000      10.34743000      -4.90637000      -0.64189034       0.43265984      -0.70466231
O        4.53969000      10.33710000      -4.94955000       2.33863344       1.22657931       1.24830616
O        1.75555000      10.43067000     -10.23765000      -0.61036188      -0.42822541       0.31677254
O        4.72329000      10.29240000     -10.23586000       0.02966194      -0.13502596      -0.94816540
Zn       1.56967000       0.37493000      -0.00603000      -0.00194235       0.99088484      -1.40470206
Zn       4.70901000       0.37493000      -0.00622000       0.00170631       0.98399237      -1.39878093
Zn       1.56967000       0.37493000      -5.24059000       0.00117390       0.99180892      -1.41112964
Zn       4.70901000       0.37493000      -5.24077000      -0.00183332       0.97833594      -1.41267752
Zn       3.13933000       1.37281000      -2.62340000      -0.00893533      -0.21456667       0.68187826
Zn       6.27867000       1.37281000      -2.62359000       0.01115543      -0.19412711       0.69160426
Zn       3.13933000       1.37281000      -7.85796000       0.00427259      -0.17821433       0.70029426
Zn       6.27867000       1.37281000      -7.85814000       0.00013853      -0.19076173       0.69332146
Zn       0.00000000       3.36856000      -0.00594000       0.12727230      -0.48725063      -0.27668079
Zn       3.13934000       3.36856000      -0.00613000      -0.13450007      -0.46745461      -0.25872148
Zn       0.00000000       3.36856000      -5.24050000       0.24791337      -0.51293476      -0.29643420
Zn       3.13934000       3.36856000      -5.24068000      -0.23118199      -0.49504497      -0.30781050
Zn       1.56967000       4.36645000      -2.62331000      -0.00659997       0.52911159       0.12878891
Zn       4.70900000       4.36645000      -2.62350000      -0.01204801      -0.49598106       0.14921484
Zn       1.56967000       4.36645000      -7.85787000      -0.03949568      -0.64417665      -0.07068277
Zn       4.70900000       4.36645000      -7.85805000       0.00449352      -0.05964661       0.19103743
Zn       1.51287000       6.33210000     -10.45640000       0.33162012      -0.39119570      -0.24318757
Zn       4.69943000       6.25488000     -10.40359000       0.59529491       0.29073743      -0.79805882
Zn       1.66427000       6.42757000      -5.25630000       0.02421244      -0.44748458      -0.27579661
Zn       4.78778000       6.16308000      -5.16750000      -0.28515446       2.00935162      -0.41095705
Zn       3.23377000       7.24380000      -2.67661000      -0.04178883      -0.05651675      -0.74610152
Zn       0.03323000       7.25049000      -2.71981000       0.19732155       0.91707696       0.58177755
Zn       3.29764000       7.21093000      -7.96347000      -0.43067876       1.20439175       0.49212003
Zn       0.10899000       7.18747000      -7.89733000       0.21688900       0.82196664      -0.14328080
Zn       0.11730000       9.42735000      -0.23462000      -0.09312404       0.13995352      -0.19330817
Zn       3.15827000       9.18168000      -0.32876000       0.21988130       0.58285455       0.45646427
Zn       6.09830000       9.36615000      -5.54714000       0.41506523       0.06692595       0.26025945
Zn       3.02421000       9.52801000      -5.37971000      -1.55753613      -1.49087198      -1.88909898
Zn       1.54296000      10.07345000      -3.12709000      -0.27592545      -0.39958344       0.84473998
Zn       4.60516000      10.08266000      -3.07399000       0.95821249      -0.60974869       0.25614726
Zn       1.42102000      10.11484000      -8.41001000       1.07080561      -0.41677694       0.20695867
Zn       4.61438000      10.02725000      -8.45366000      -0.84161397      -0.44587263       1.23942420
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.26591328 magmom=0.000486 free_energy=-279.26643948 stress="-0.008754464157014369 -0.0023625630912713917 -0.0006800704028847605 -0.0023625630912713917 0.022370996364997016 -0.006280162873039472 -0.0006800704028847605 -0.006280162873039472 0.011486405856309948" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00259263       0.00562406       0.73419514
O        4.70901000       0.37493000      -1.99708000       0.00132280      -0.00460157       0.73693932
O        1.56967000       0.37493000      -7.23145000      -0.00426634       0.00565651       0.71942292
O        4.70901000       0.37493000      -7.23163000       0.00426972       0.01192636       0.71800686
O        3.13933000       1.37281000      -4.61426000       0.02401850      -0.14137481       0.10251772
O        6.27867000       1.37281000      -4.61445000      -0.02247648      -0.14133946       0.10184377
O        3.13933000       1.37281000      -9.84882000       0.01015202      -0.11709456       0.10599437
O        6.27867000       1.37281000      -9.84900000      -0.01330514      -0.11779619       0.10721672
O        0.00000000       3.36856000      -1.99680000      -0.10763319      -0.47262910       0.06845673
O        3.13934000       3.36856000      -1.99698000       0.09288782      -0.52441414       0.07275861
O        0.00000000       3.36856000      -7.23136000       0.01124166      -0.42119230      -0.01588198
O        3.13934000       3.36856000      -7.23154000       0.09152281      -0.51778459      -0.01301395
O        1.56967000       4.36645000      -4.61417000       0.03635700       0.67512031      -0.14616943
O        4.70900000       4.36645000      -4.61435000      -0.03774744      -0.62022237       0.27950237
O        1.56967000       4.36645000      -9.84873000      -0.10109786       0.41210402       0.00127939
O        4.70900000       4.36645000      -9.84891000      -0.02145775       0.21235591       0.08024852
O        1.56606000       6.23531000      -1.99399000       0.07825682       0.84329271      -0.19747762
O        4.69815000       6.31280000      -2.06512000       0.81011637      -0.55376568       0.80229962
O        1.73361000       6.28273000      -7.27292000      -0.90453428       0.41308337      -0.06186167
O        4.75640000       6.24322000      -7.15531000       0.20918391       0.29560175      -0.69905369
O        3.27205000       7.46650000      -4.71252000      -0.67665722       0.16602061       0.47961877
O        6.17659000       7.39640000      -4.73409000       1.31386505       0.31817971      -0.31406022
O        3.06889000       7.33451000      -9.95515000       0.62956272       0.17823894       0.14171127
O        6.20281000       7.37725000      -9.82049000       0.58358084       0.52468591      -0.39034079
O        0.01505000       9.13858000      -2.28164000      -0.24653731       2.05391189       0.50313959
O        3.11934000       9.32482000      -2.23780000      -0.14132293      -0.02073955      -0.36355590
O        6.19398000       9.46299000      -7.52904000       0.36853078      -0.46552250       0.04111497
O        3.10256000       9.31733000      -7.45033000      -0.52788708       0.16864120      -0.02674493
O        1.41650000      10.34035000      -5.00254000       0.60935977       0.61635556       0.89364570
O        4.76493000      10.54075000      -4.95225000      -1.30280609      -0.19077193       0.67179390
O        1.58987000      10.49856000     -10.26370000       0.41507224      -0.63604673       0.22159434
O        4.60760000      10.18695000     -10.26372000       1.53823265       1.10072438       0.72748381
Zn       1.56967000       0.37493000      -0.00603000      -0.00072845       0.99749008      -1.41228119
Zn       4.70901000       0.37493000      -0.00622000      -0.00089653       0.99087572      -1.41285935
Zn       1.56967000       0.37493000      -5.24059000       0.00131720       1.01187264      -1.39771814
Zn       4.70901000       0.37493000      -5.24077000      -0.00400213       0.99670223      -1.39492771
Zn       3.13933000       1.37281000      -2.62340000      -0.00225798      -0.15761474       0.68389371
Zn       6.27867000       1.37281000      -2.62359000       0.00025663      -0.16763046       0.68328673
Zn       3.13933000       1.37281000      -7.85796000      -0.00212442      -0.16963766       0.70025804
Zn       6.27867000       1.37281000      -7.85814000       0.00378897      -0.19016473       0.69119825
Zn       0.00000000       3.36856000      -0.00594000       0.14077977      -0.50460831      -0.31950792
Zn       3.13934000       3.36856000      -0.00613000      -0.13713032      -0.44402741      -0.33631373
Zn       0.00000000       3.36856000      -5.24050000       0.28593250      -0.40157796      -0.23191777
Zn       3.13934000       3.36856000      -5.24068000      -0.27936913      -0.39966565      -0.24877222
Zn       1.56967000       4.36645000      -2.62331000       0.02110311       0.06067470      -0.11360077
Zn       4.70900000       4.36645000      -2.62350000      -0.02063264       0.19923447       0.31706436
Zn       1.56967000       4.36645000      -7.85787000       0.04930768       0.13276281       0.16010252
Zn       4.70900000       4.36645000      -7.85805000      -0.02563798      -0.02939248       0.24897630
Zn       1.48987000       6.34688000     -10.44750000      -0.14014080      -0.69488409      -0.43678799
Zn       4.74184000       6.27491000     -10.34324000      -0.63760953      -0.12559807      -1.19924256
Zn       1.65270000       6.50610000      -5.28279000      -0.28942312      -0.47364570       0.11434572
Zn       4.74909000       6.17895000      -5.14472000      -0.41418269       0.84720379      -0.53539954
Zn       3.21461000       7.31799000      -2.61962000      -1.02772468       0.04614034      -0.76141836
Zn       0.02535000       7.31988000      -2.74135000       0.08686380      -1.22758213      -0.02267331
Zn       3.28768000       7.30100000      -7.96130000      -0.36466484       0.45757503       0.33802137
Zn       0.02546000       7.27520000      -7.87936000       0.37787050       0.26597570       0.55675107
Zn       0.05609000       9.42670000      -0.22066000      -0.27577584      -0.23022877      -0.55186970
Zn       3.18617000       9.17601000      -0.29047000      -1.78770350      -0.10511615       0.19184819
Zn       6.15747000       9.37240000      -5.51686000      -0.23572477      -0.69092114      -0.44939834
Zn       3.05191000       9.49248000      -5.37089000       1.22999946      -0.38858695      -1.02878586
Zn       1.57070000      10.08353000      -3.14305000      -0.64839403      -0.59124091       0.33210698
Zn       4.62464000      10.14575000      -3.11700000       0.89001357      -0.62623438       0.10373725
Zn       1.49747000      10.23177000      -8.41013000       0.31247725      -0.90827542       0.53998100
Zn       4.57476000      10.15402000      -8.37913000       0.17720118      -0.53610213       0.10927873
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.10686458 magmom=6.02e-05 free_energy=-279.10725875 stress="-0.005460261975132175 0.0005986992492257444 0.00020258496834008976 0.0005986992492257444 0.026563653973897757 -0.0038470193110934203 0.00020258496834008976 -0.0038470193110934203 0.011239594240869852" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00099516       0.01837006       0.73506478
O        4.70901000       0.37493000      -1.99708000       0.00079652       0.00875597       0.73664443
O        1.56967000       0.37493000      -7.23145000       0.00018106       0.03806506       0.71524797
O        4.70901000       0.37493000      -7.23163000      -0.00018865       0.03749134       0.71114059
O        3.13933000       1.37281000      -4.61426000       0.03001385      -0.14994335       0.09525137
O        6.27867000       1.37281000      -4.61445000      -0.02807681      -0.14131805       0.09700220
O        3.13933000       1.37281000      -9.84882000       0.00093395      -0.10396007       0.11670849
O        6.27867000       1.37281000      -9.84900000      -0.00253730      -0.09951314       0.11419421
O        0.00000000       3.36856000      -1.99680000      -0.09388598      -0.46032571       0.07913037
O        3.13934000       3.36856000      -1.99698000       0.07145103      -0.46266261       0.07797099
O        0.00000000       3.36856000      -7.23136000       0.03706811      -0.33273069      -0.02204329
O        3.13934000       3.36856000      -7.23154000      -0.04252969      -0.33576822      -0.02204807
O        1.56967000       4.36645000      -4.61417000       0.01797551       0.65624526      -0.21496557
O        4.70900000       4.36645000      -4.61435000       0.04608424       0.17336758       0.15334065
O        1.56967000       4.36645000      -9.84873000      -0.07857600       0.52626541       0.09202148
O        4.70900000       4.36645000      -9.84891000       0.00369065       0.16367332       0.10471223
O        1.54657000       6.23388000      -2.04988000      -0.05994722       1.16876153       0.11305801
O        4.69448000       6.35191000      -1.91091000       0.37632892      -0.16745960      -0.79629625
O        1.55956000       6.49220000      -7.23289000       0.84126692      -0.97194796      -0.76242084
O        4.71178000       6.27416000      -7.24015000      -0.34213893       0.20020439       0.05126233
O        3.24755000       7.39775000      -4.56648000      -0.55569901       0.78882866      -0.43656177
O        6.24433000       7.48579000      -4.95909000      -0.22181582      -0.44178997       1.55110479
O        3.09433000       7.37364000      -9.96419000       0.00065598      -0.39115115       0.34450555
O        6.21850000       7.45463000      -9.85032000       0.51037998      -0.11456761      -0.21171391
O        6.20108000       9.29141000      -2.27125000       0.75707891      -0.23768356       0.13117952
O        3.16577000       9.46887000      -2.21427000      -0.45694839      -0.83437009       0.07178082
O        6.26855000       9.40797000      -7.52084000      -0.40502994       0.51654869       0.06500031
O        3.06541000       9.34930000      -7.43265000       0.12773435       0.35033154       0.32401436
O        1.52809000      10.45142000      -4.95320000       0.26481969      -0.62860044      -0.01572305
O        4.82124000      10.73722000      -4.84162000      -0.57763133      -1.16430409      -1.65972638
O        1.51425000      10.43146000     -10.23151000       1.11597687      -0.26889461       0.14029618
O        4.70436000      10.28291000     -10.18333000      -1.30744815       0.42927901       0.93635474
Zn       1.56967000       0.37493000      -0.00603000      -0.00154378       0.98602489      -1.41517993
Zn       4.70901000       0.37493000      -0.00622000       0.00110814       0.98454685      -1.41742027
Zn       1.56967000       0.37493000      -5.24059000      -0.00043439       1.00858550      -1.38906610
Zn       4.70901000       0.37493000      -5.24077000      -0.00080545       0.99008686      -1.38255473
Zn       3.13933000       1.37281000      -2.62340000      -0.00377090      -0.16911164       0.68160588
Zn       6.27867000       1.37281000      -2.62359000       0.00269422      -0.17843849       0.67974660
Zn       3.13933000       1.37281000      -7.85796000      -0.00556407      -0.22136154       0.68183017
Zn       6.27867000       1.37281000      -7.85814000       0.00505876      -0.21860033       0.68016969
Zn       0.00000000       3.36856000      -0.00594000       0.00809090      -0.50327876      -0.30933834
Zn       3.13934000       3.36856000      -0.00613000      -0.00910261      -0.42133138      -0.32985394
Zn       0.00000000       3.36856000      -5.24050000       0.31438559      -0.33292213      -0.18674959
Zn       3.13934000       3.36856000      -5.24068000      -0.31854977      -0.35525022      -0.17717912
Zn       1.56967000       4.36645000      -2.62331000       0.04222108      -0.10889909      -0.26167927
Zn       4.70900000       4.36645000      -2.62350000      -0.03646282       0.52926344       0.41497295
Zn       1.56967000       4.36645000      -7.85787000       0.00900682       0.68527677       0.29750014
Zn       4.70900000       4.36645000      -7.85805000      -0.00830840       0.15939095       0.15310317
Zn       1.46187000       6.32617000     -10.46180000       0.14385258      -0.04787457      -0.15677635
Zn       4.75826000       6.29289000     -10.34643000      -0.44026458       0.04674930      -0.69035361
Zn       1.62669000       6.56131000      -5.30471000       0.23178374      -0.95777070       0.24425769
Zn       4.68939000       6.25123000      -5.15389000       0.35135696       0.04406188      -0.78837379
Zn       3.14568000       7.39652000      -2.59749000       0.03076708      -0.22829861       0.33630031
Zn       0.02104000       7.34587000      -2.75619000      -0.37226677      -0.26355045       0.06297419
Zn       3.25176000       7.42521000      -7.93945000      -0.67867241      -0.57187613      -0.08227823
Zn       6.23421000       7.39192000      -7.83547000       0.10377633       0.46126846      -0.29236453
Zn       6.25844000       9.41014000      -0.23692000       0.32532003      -0.57769542      -0.28577420
Zn       3.13611000       9.18329000      -0.23395000      -0.24305010       1.33083288       0.06600429
Zn       6.21442000       9.35744000      -5.50462000      -0.06944853       1.49891220      -0.18719740
Zn       3.13384000       9.42808000      -5.42344000       0.48097558       0.76367669       0.20176655
Zn       1.56528000      10.06246000      -3.13573000      -0.35218189      -0.07458929       0.48824706
Zn       4.69593000      10.17562000      -3.14826000      -0.02524391      -0.27539507       1.06544135
Zn       1.59946000      10.30581000      -8.38132000      -0.73063976      -1.01662926       0.35032235
Zn       4.54126000      10.25765000      -8.28218000       1.21692413      -0.73500049      -0.46759021
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.04448106 magmom=-0.0003101 free_energy=-279.04670838 stress="-0.005884859033389286 0.0022280038877471554 0.00013953599565594163 0.0022280038877471554 0.029109584714020066 -0.0027068742757178047 0.00013953599565594163 -0.0027068742757178047 0.009555673176878254" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00279081       0.04091021       0.72751674
O        4.70901000       0.37493000      -1.99708000      -0.00287392       0.03696509       0.72579576
O        1.56967000       0.37493000      -7.23145000      -0.00177328       0.04754779       0.71274408
O        4.70901000       0.37493000      -7.23163000       0.00111295       0.04243837       0.71076044
O        3.13933000       1.37281000      -4.61426000       0.02356230      -0.13627631       0.10826550
O        6.27867000       1.37281000      -4.61445000      -0.02331512      -0.13327781       0.10441540
O        3.13933000       1.37281000      -9.84882000      -0.00169279      -0.10769108       0.10512478
O        6.27867000       1.37281000      -9.84900000       0.00192133      -0.10453235       0.10729395
O        0.00000000       3.36856000      -1.99680000       0.05174515      -0.34531288       0.06145631
O        3.13934000       3.36856000      -1.99698000      -0.03290169      -0.27806770       0.06142818
O        0.00000000       3.36856000      -7.23136000      -0.00478534      -0.25231132      -0.01553753
O        3.13934000       3.36856000      -7.23154000      -0.04968779      -0.30003302      -0.01355095
O        1.56967000       4.36645000      -4.61417000       0.01744122       0.74050419      -0.11138796
O        4.70900000       4.36645000      -4.61435000      -0.01824258       0.70695243      -0.04361138
O        1.56967000       4.36645000      -9.84873000      -0.08093762       0.46314528      -0.08595618
O        4.70900000       4.36645000      -9.84891000       0.07981333       0.22463631       0.06786148
O        1.52447000       6.45062000      -2.07355000       0.22910934      -1.21522648       0.51373840
O        4.78268000       6.34110000      -1.91618000      -0.57669251       0.02390555      -0.97963320
O        1.52994000       6.50631000      -7.33026000       0.21459812      -0.79596292       0.31161174
O        4.61963000       6.35030000      -7.31751000       0.44013387      -0.08836548       0.68692418
O        3.11886000       7.48759000      -4.52285000       0.78343230      -0.08597583      -0.98747228
O        0.00419000       7.50978000      -4.86165000      -0.94996224      -0.25590004       0.99450508
O        3.13444000       7.35033000      -9.91216000      -0.14615461       0.04882094      -0.25962763
O        0.05269000       7.51945000      -9.92057000      -0.78241713      -0.41278808       0.33278249
O        6.24834000       9.45055000      -2.21243000      -0.13662176      -0.87349789       0.04556169
O        3.14047000       9.44533000      -2.18876000       0.65787158      -0.31204526       0.08427288
O        6.27111000       9.46020000      -7.49622000      -0.10163881       0.53521925       0.19613214
O        3.05318000       9.44546000      -7.35882000       0.41470100      -0.32854486      -0.39023306
O        1.69761000      10.44845000      -4.88930000      -0.92927516      -0.60468727      -0.34828907
O        4.73061000      10.66401000      -4.99547000       0.35000694      -1.23126526       0.57259238
O        1.62676000      10.31153000     -10.17096000      -1.47316062       0.56919747       0.05979591
O        4.62945000      10.46857000      -9.97201000       0.26048931      -0.69800484      -1.87551441
Zn       1.56967000       0.37493000      -0.00603000      -0.00408834       0.98045925      -1.40453501
Zn       4.70901000       0.37493000      -0.00622000       0.00332534       0.98299850      -1.40183278
Zn       1.56967000       0.37493000      -5.24059000       0.00051899       0.99950369      -1.39140244
Zn       4.70901000       0.37493000      -5.24077000      -0.00105541       0.98448496      -1.38847984
Zn       3.13933000       1.37281000      -2.62340000      -0.01039730      -0.22617053       0.65539996
Zn       6.27867000       1.37281000      -2.62359000       0.01067601      -0.21447987       0.66220253
Zn       3.13933000       1.37281000      -7.85796000      -0.00244379      -0.22709261       0.68085130
Zn       6.27867000       1.37281000      -7.85814000       0.00044449      -0.23402587       0.67314077
Zn       0.00000000       3.36856000      -0.00594000      -0.05367117      -0.48750533      -0.24497755
Zn       3.13934000       3.36856000      -0.00613000       0.04033488      -0.39618732      -0.24293629
Zn       0.00000000       3.36856000      -5.24050000       0.23104730      -0.29402972      -0.17442305
Zn       3.13934000       3.36856000      -5.24068000      -0.23487327      -0.33340102      -0.17340424
Zn       1.56967000       4.36645000      -2.62331000       0.00010212       0.57954766      -0.15439711
Zn       4.70900000       4.36645000      -2.62350000       0.00851863       0.65330713       0.29510535
Zn       1.56967000       4.36645000      -7.85787000       0.00212683       0.84912574       0.24296778
Zn       4.70900000       4.36645000      -7.85805000      -0.03866655       0.45027309       0.10246630
Zn       1.44358000       6.29982000      -0.01725000       0.69194977       0.22615625       0.01263306
Zn       4.74943000       6.31301000     -10.38901000       0.09657111       0.32338890      -0.14918048
Zn       1.61165000       6.56121000      -5.31885000       0.14630367      -1.05633346      -0.46029913
Zn       4.64235000       6.32846000      -5.20513000       0.09381599       0.06799156      -0.39167999
Zn       3.07584000       7.46489000      -2.56192000       1.05611061      -0.21374675       0.29515771
Zn       6.27318000       7.34955000      -2.77299000      -0.73767940       0.41969167      -0.17778175
Zn       3.17715000       7.52169000      -7.92201000      -0.71656646      -0.49646827      -0.38248091
Zn       6.17301000       7.52806000      -7.80545000       0.35621200      -0.43234626      -0.80510273
Zn       6.19218000       9.37238000      -0.26136000      -0.05537470       0.81953315       1.09408717
Zn       3.06831000       9.25064000      -0.17351000       1.37601037       0.17891374      -0.17369499
Zn       6.26681000       9.41372000      -5.50389000       0.44556005       1.40056050       0.16320497
Zn       3.24625000       9.40100000      -5.46517000      -0.13422141       0.56459042       1.20989055
Zn       1.54044000      10.03540000      -3.10359000       0.37383785       0.35464591       0.08388572
Zn       4.76550000      10.19164000      -3.13743000      -0.87274219       0.10347222      -0.40454272
Zn       1.66129000      10.32246000      -8.33179000      -1.18515770      -0.66702793       0.18977007
Zn       4.57095000      10.31843000      -8.19677000       0.89687510      -0.58030561       0.98062197
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.06199183 magmom=0.0005513 free_energy=-279.0625195 stress="-0.009096892353055611 -0.0015663266630035698 -0.0003671224085808356 -0.0015663266630035698 0.027217754443468162 -0.0035894754082283513 -0.0003671224085808356 -0.0035894754082283513 0.009048879550346264" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00011149       0.01623899       0.73697326
O        4.70901000       0.37493000      -1.99708000      -0.00103124       0.01346816       0.73599200
O        1.56967000       0.37493000      -7.23145000      -0.00187556       0.02256769       0.70807378
O        4.70901000       0.37493000      -7.23163000      -0.00028563       0.02396470       0.70835415
O        3.13933000       1.37281000      -4.61426000       0.00200976      -0.18987238       0.10740799
O        6.27867000       1.37281000      -4.61445000      -0.00527812      -0.17974301       0.10746736
O        3.13933000       1.37281000      -9.84882000      -0.00068989      -0.13417515       0.10735714
O        6.27867000       1.37281000      -9.84900000      -0.00107490      -0.12826133       0.10727967
O        0.00000000       3.36856000      -1.99680000       0.05888272      -0.36406440       0.09058882
O        3.13934000       3.36856000      -1.99698000      -0.05393149      -0.34954510       0.09551171
O        0.00000000       3.36856000      -7.23136000      -0.04834216      -0.27385177      -0.04914782
O        3.13934000       3.36856000      -7.23154000       0.01235194      -0.30917808      -0.05189416
O        1.56967000       4.36645000      -4.61417000       0.02476731       0.83831142      -0.11332168
O        4.70900000       4.36645000      -4.61435000      -0.09052811       0.65107078      -0.24292697
O        1.56967000       4.36645000      -9.84873000      -0.09377352       0.36538484      -0.12478537
O        4.70900000       4.36645000      -9.84891000       0.07854858       0.53796024      -0.00988603
O        1.53647000       6.44236000      -2.00548000      -0.14616366      -0.71403517      -0.29870849
O        4.73580000       6.33338000      -2.10358000      -0.81701239      -0.03106055       0.81138383
O        1.55819000       6.36407000      -7.36715000      -0.56862022       0.67861637       0.51577389
O        4.61403000       6.42268000      -7.26189000       0.39173360       0.13484067      -0.26705298
O        3.12430000       7.56129000      -4.67238000      -0.29708522      -0.56251783       0.31202496
O        6.15323000       7.47814000      -4.61318000       0.82513298       0.11781342      -2.41193138
O        3.13644000       7.34011000      -9.90732000      -0.30498948       0.46581277      -0.24371439
O        0.00932000       7.49610000      -9.91583000      -0.42979997      -0.17703361       0.49399679
O        6.27595000       9.42246000      -2.15868000      -0.43292752      -0.18883133      -0.42586215
O        3.22743000       9.37653000      -2.15260000      -0.07897365       0.97430042      -0.24495294
O        6.26188000       9.61227000      -7.43550000       0.60607484      -0.60714918      -0.06158119
O        3.11497000       9.48422000      -7.36377000      -0.20624417      -0.26433681      -0.26456974
O        1.67786000      10.31988000      -4.89198000       0.18334332       0.30174590       0.30076421
O        4.75308000      10.40688000      -5.03268000       0.95665372       1.72260072       1.49683704
O        1.47790000      10.30100000     -10.10298000      -0.11843811       0.19566050      -0.17044304
O        4.58115000      10.50251000     -10.04258000       0.25688512      -0.67913662       0.68154461
Zn       1.56967000       0.37493000      -0.00603000      -0.00405595       1.00023660      -1.40386426
Zn       4.70901000       0.37493000      -0.00622000       0.00202288       1.00055374      -1.40047985
Zn       1.56967000       0.37493000      -5.24059000       0.00161556       1.01892747      -1.37664144
Zn       4.70901000       0.37493000      -5.24077000      -0.00390575       1.01871153      -1.37915559
Zn       3.13933000       1.37281000      -2.62340000      -0.00652747      -0.18619263       0.64826798
Zn       6.27867000       1.37281000      -2.62359000       0.00515371      -0.18668724       0.65169798
Zn       3.13933000       1.37281000      -7.85796000       0.00160250      -0.20049650       0.68388138
Zn       6.27867000       1.37281000      -7.85814000      -0.00419612      -0.20402679       0.67743354
Zn       0.00000000       3.36856000      -0.00594000      -0.02314709      -0.47003304      -0.24418730
Zn       3.13934000       3.36856000      -0.00613000       0.01118901      -0.38311044      -0.25852854
Zn       0.00000000       3.36856000      -5.24050000       0.03458721      -0.19926740      -0.13022729
Zn       3.13934000       3.36856000      -5.24068000      -0.03852091      -0.26013984      -0.12205627
Zn       1.56967000       4.36645000      -2.62331000       0.01596240       0.61295221      -0.11256110
Zn       4.70900000       4.36645000      -2.62350000      -0.02616536       0.52397111      -0.02856149
Zn       1.56967000       4.36645000      -7.85787000       0.00020373       0.53819767       0.12945432
Zn       4.70900000       4.36645000      -7.85805000      -0.03590758       0.59818898       0.14155100
Zn       1.46197000       6.28613000      -0.03913000       0.48125928       0.28235739       0.41447378
Zn       4.74374000       6.34623000     -10.44328000      -0.04909048      -0.18114830      -0.47633849
Zn       1.60237000       6.50343000      -5.35068000      -0.59387388      -0.38548299       0.17177696
Zn       4.60546000       6.40282000      -5.27588000       0.29938108      -0.52532739       0.27684256
Zn       3.06323000       7.51004000      -2.51610000       0.74747127      -1.20867581      -0.73322610
Zn       6.21554000       7.37006000      -2.78598000       0.32708940      -0.13042497       1.51099121
Zn       3.06823000       7.57833000      -7.92608000      -0.01927620      -1.23126395      -0.33501827
Zn       6.13300000       7.63408000      -7.82107000       0.49106236      -1.17175353      -0.69480423
Zn       6.12626000       9.37369000      -0.22995000      -0.17890806       0.57276598       0.98797218
Zn       3.06952000       9.33335000      -0.12470000       0.47680946       0.23228365      -0.03659179
Zn       0.06481000       9.53879000      -5.49323000       0.67625920      -0.68366240       0.30710152
Zn       3.33147000       9.39302000      -5.44619000      -2.12225568      -0.98820070       0.40244474
Zn       1.53785000      10.02440000      -3.06431000       0.84367122      -0.06470602       0.22704281
Zn       4.78856000      10.20518000      -3.13772000      -0.48312792      -0.57507418       0.25614948
Zn       1.65687000      10.29832000      -8.27407000      -0.71729682      -0.27477018      -0.11569331
Zn       4.64978000      10.34713000      -8.09333000       0.19170762       0.20373277      -1.77569901
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.00095516 magmom=0.0005048 free_energy=-279.00203946 stress="-0.010250599494954259 -0.0010100769035013997 -0.00017581896174427065 -0.0010100769035013997 0.027147426073588606 -0.0032097874062300136 -0.00017581896174427065 -0.0032097874062300136 0.006622498176700396" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00484879      -0.00158546       0.74120339
O        4.70901000       0.37493000      -1.99708000       0.00519831      -0.00437922       0.74332787
O        1.56967000       0.37493000      -7.23145000       0.00351925       0.02347053       0.70171226
O        4.70901000       0.37493000      -7.23163000      -0.00276592       0.02831617       0.70312287
O        3.13933000       1.37281000      -4.61426000      -0.00380299      -0.21107740       0.09702842
O        6.27867000       1.37281000      -4.61445000       0.00272015      -0.20376485       0.10619805
O        3.13933000       1.37281000      -9.84882000      -0.00407824      -0.12846639       0.11941272
O        6.27867000       1.37281000      -9.84900000       0.00289231      -0.12966509       0.11034213
O        0.00000000       3.36856000      -1.99680000      -0.07815714      -0.37410197       0.09984011
O        3.13934000       3.36856000      -1.99698000      -0.02127783      -0.46956795       0.11712868
O        0.00000000       3.36856000      -7.23136000      -0.06579286      -0.29418842      -0.06563944
O        3.13934000       3.36856000      -7.23154000       0.03065474      -0.22320457      -0.07467537
O        1.56967000       4.36645000      -4.61417000       0.02388634       0.70043521      -0.20150882
O        4.70900000       4.36645000      -4.61435000      -0.08605196       0.64252244      -0.24894266
O        1.56967000       4.36645000      -9.84873000      -0.05563519       0.40511162      -0.01948583
O        4.70900000       4.36645000      -9.84891000      -0.00611916       0.71501228      -0.10009184
O        1.51841000       6.28124000      -1.99819000      -0.34025875       0.89451013      -0.52578435
O        4.54510000       6.32599000      -2.13609000       1.15889008      -0.04813824       0.79800586
O        1.47581000       6.35511000      -7.30960000       0.08471904       0.57665288      -0.60586644
O        4.68254000       6.51185000      -7.26582000      -0.77317802      -0.40171794      -0.74054471
O        3.08329000       7.51699000      -4.75741000      -0.24637440      -0.25050423       1.00105174
O        6.18993000       7.46312000      -4.76282000       0.58311120       0.14317547       0.32730792
O        3.07386000       7.42697000      -9.96059000      -0.05879445       0.13437722      -0.07934738
O        6.16077000       7.43849000      -9.81844000       0.74329726       0.24581920      -0.72235750
O        6.22867000       9.32960000      -2.17085000       0.58178774      -0.13398552       0.43188608
O        3.28474000       9.47357000      -2.15326000      -0.97109671      -0.39753150       0.49778820
O        0.06460000       9.64408000      -7.37758000      -0.70039865      -0.71067416       0.09368614
O        3.15678000       9.47135000      -7.42023000       0.13563242       0.12976981       0.55126116
O        1.73726000      10.27517000      -4.81845000       0.93742938       0.98001167       0.26220234
O        4.89124000      10.45744000      -4.83790000      -1.01025276       0.65464650      -2.00888352
O        1.29942000      10.36981000     -10.05205000       1.68131316      -0.01074742      -0.22835690
O        4.58878000      10.41487000      -9.99802000      -0.13485788       0.72228400       0.96214926
Zn       1.56967000       0.37493000      -0.00603000       0.00011540       1.00312623      -1.40599883
Zn       4.70901000       0.37493000      -0.00622000       0.00051631       1.00475493      -1.40709318
Zn       1.56967000       0.37493000      -5.24059000       0.00243959       1.02617234      -1.36453266
Zn       4.70901000       0.37493000      -5.24077000      -0.00234505       1.02761883      -1.36695074
Zn       3.13933000       1.37281000      -2.62340000       0.00179783      -0.14271891       0.65708729
Zn       6.27867000       1.37281000      -2.62359000      -0.00404690      -0.17672635       0.64749964
Zn       3.13933000       1.37281000      -7.85796000       0.00434388      -0.22219998       0.67204976
Zn       6.27867000       1.37281000      -7.85814000      -0.00475045      -0.19761876       0.67918068
Zn       0.00000000       3.36856000      -0.00594000      -0.02677848      -0.45778892      -0.24960750
Zn       3.13934000       3.36856000      -0.00613000       0.02863353      -0.40924220      -0.29914020
Zn       0.00000000       3.36856000      -5.24050000      -0.02946495      -0.17318100      -0.10236489
Zn       3.13934000       3.36856000      -5.24068000       0.02228713      -0.23506226      -0.05717047
Zn       1.56967000       4.36645000      -2.62331000       0.06126866       0.25006459      -0.18854083
Zn       4.70900000       4.36645000      -2.62350000      -0.09266921       0.20673004      -0.21342272
Zn       1.56967000       4.36645000      -7.85787000      -0.07091830       0.52478315       0.10799317
Zn       4.70900000       4.36645000      -7.85805000       0.04285422       0.76036492       0.12477822
Zn       1.50720000       6.28946000      -0.03687000      -0.15865470       0.31360186       0.53142835
Zn       4.73089000       6.36957000      -0.05358000      -0.70336908      -0.50081586      -0.05287941
Zn       1.56016000       6.41998000      -5.37305000      -0.59428722      -0.28893936       0.71643515
Zn       4.58724000       6.44650000      -5.33200000       0.60350886      -0.77286036       0.43706653
Zn       3.09056000       7.49662000      -2.50872000      -0.69085839      -0.26853857      -0.84418246
Zn       6.16825000       7.38406000      -2.74042000       0.30736568      -0.63021607      -0.37175817
Zn       2.95666000       7.56394000      -7.95002000       0.55913211      -1.35612905      -0.12096226
Zn       6.12214000       7.67242000      -7.87439000       0.46165124      -1.13305368       0.14687977
Zn       6.05322000       9.40153000      -0.14873000       0.49834453      -0.59836850      -0.33863091
Zn       3.09898000       9.42152000      -0.08323000      -1.30070040       0.02094084      -0.29732189
Zn       0.16711000       9.62542000      -5.47064000      -0.51790855      -1.21178940       0.29334301
Zn       3.32404000       9.34906000      -5.39692000       0.12780816       0.33355168      -0.07654284
Zn       1.58003000      10.00994000      -3.00954000       0.09409411      -0.30018505       0.84159420
Zn       4.78100000      10.18889000      -3.11279000      -0.25983120      -0.40282637       1.91386611
Zn       1.61337000      10.25797000      -8.22797000       0.53641234       0.21796180      -0.76091208
Zn       4.74182000      10.37892000      -8.07594000      -0.30730040      -0.21422534      -1.09436025
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-278.85796612 magmom=4.18e-05 free_energy=-278.85824321 stress="-0.0057377170660559435 0.0016244790531897892 -0.00044293028670313255 0.0016244790531897892 0.029412827049286078 -0.002693125448207764 -0.00044293028670313255 -0.002693125448207764 0.009209923686585854" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00121258       0.01435242       0.73245464
O        4.70901000       0.37493000      -1.99708000       0.00107537       0.00742088       0.73371695
O        1.56967000       0.37493000      -7.23145000       0.00084370       0.05133767       0.70901371
O        4.70901000       0.37493000      -7.23163000      -0.00421511       0.05338450       0.70834825
O        3.13933000       1.37281000      -4.61426000      -0.00466287      -0.17113171       0.09023770
O        6.27867000       1.37281000      -4.61445000       0.00389897      -0.16608820       0.09313265
O        3.13933000       1.37281000      -9.84882000      -0.01204203      -0.12618850       0.12605492
O        6.27867000       1.37281000      -9.84900000       0.01047260      -0.12777172       0.12230982
O        0.00000000       3.36856000      -1.99680000      -0.08725129      -0.39749777       0.05066379
O        3.13934000       3.36856000      -1.99698000      -0.05148131      -0.40937984       0.04817938
O        0.00000000       3.36856000      -7.23136000      -0.02216544      -0.21083823      -0.01480766
O        3.13934000       3.36856000      -7.23154000      -0.07091428      -0.16731844      -0.01693482
O        1.56967000       4.36645000      -4.61417000      -0.02104047       0.48736105      -0.35574454
O        4.70900000       4.36645000      -4.61435000      -0.02589694       0.78059016      -0.23345517
O        1.56967000       4.36645000      -9.84873000       0.00736546       0.54649649      -0.02438442
O        4.70900000       4.36645000      -9.84891000      -0.06509097       0.60383885      -0.14554703
O        1.43231000       6.29051000      -2.09448000       0.33549270       0.48876403       0.45853721
O        4.56048000       6.30924000      -2.00677000       0.48048701      -0.01613863      -1.17227217
O        1.39160000       6.46198000      -7.35223000       0.03849436      -0.94674852       0.03885182
O        4.59198000       6.51222000      -7.41099000      -0.43489760      -0.69487047       0.51475936
O        3.00461000       7.40587000      -4.62712000       0.83043057       0.15250097       0.15842854
O        0.04550000       7.49153000      -4.91430000      -1.30960810       0.33919334       1.26055554
O        2.99917000       7.54678000     -10.03465000       0.53679074      -0.55300595       0.23894119
O        6.16779000       7.42390000      -9.87071000       0.27299525       0.21761648      -0.72465089
O        6.27408000       9.22153000      -2.10780000      -0.26126144       0.68194570       0.17813587
O        3.18800000       9.50634000      -2.04548000       1.19666297      -0.98802910       0.36084233
O        0.04217000       9.51996000      -7.31274000       0.10531022       0.05892436      -0.26820924
O        3.20779000       9.46815000      -7.36981000      -0.42689632      -0.24779906       0.14039743
O        1.94910000      10.45043000      -4.67514000      -1.62829990      -0.01419734      -0.24343354
O        4.84540000      10.65473000      -4.89709000       0.33788792      -1.38341477       0.95300310
O        1.43707000      10.43413000     -10.05946000      -0.71120510      -0.14434030       0.01016597
O        4.57613000      10.45415000      -9.82908000       0.04294482       0.52505212      -2.43470132
Zn       1.56967000       0.37493000      -0.00603000       0.00090681       0.99126853      -1.41014588
Zn       4.70901000       0.37493000      -0.00622000      -0.00066328       0.99840489      -1.41313096
Zn       1.56967000       0.37493000      -5.24059000      -0.00051045       1.00560793      -1.37309294
Zn       4.70901000       0.37493000      -5.24077000       0.00061371       1.00906360      -1.37271851
Zn       3.13933000       1.37281000      -2.62340000       0.00213987      -0.17436190       0.67651640
Zn       6.27867000       1.37281000      -2.62359000      -0.00586808      -0.18232859       0.67326071
Zn       3.13933000       1.37281000      -7.85796000       0.00040257      -0.25778287       0.65156940
Zn       6.27867000       1.37281000      -7.85814000      -0.00273247      -0.24035974       0.65889583
Zn       0.00000000       3.36856000      -0.00594000      -0.10326030      -0.39423874      -0.24929636
Zn       3.13934000       3.36856000      -0.00613000       0.10481913      -0.40651753      -0.25662461
Zn       0.00000000       3.36856000      -5.24050000      -0.06924967      -0.31760892      -0.11173981
Zn       3.13934000       3.36856000      -5.24068000       0.05372651      -0.31679611      -0.08814020
Zn       1.56967000       4.36645000      -2.62331000       0.02237284       0.31074033      -0.03868522
Zn       4.70900000       4.36645000      -2.62350000      -0.06032192       0.15333326      -0.15322979
Zn       1.56967000       4.36645000      -7.85787000      -0.12110929       0.63509395       0.04667123
Zn       4.70900000       4.36645000      -7.85805000       0.00010896       0.91690950      -0.04042527
Zn       1.54721000       6.31187000      -0.00731000      -0.60712831       0.18140599      -0.30215470
Zn       4.68110000       6.36925000      -0.13541000      -0.30294024      -0.03938563       1.79305649
Zn       1.48516000       6.31042000      -5.36069000       0.30700498      -0.28634061       0.24801408
Zn       4.60281000       6.45274000      -5.36980000       0.42742470      -0.09123856      -0.07129736
Zn       3.08547000       7.45720000      -2.55202000      -0.77343764      -0.27787766      -0.53686707
Zn       6.13889000       7.36185000      -2.69981000       0.43537769      -0.61897634      -0.87540449
Zn       2.87153000       7.47517000      -7.98600000       1.36729096       0.23142882      -0.33399945
Zn       6.13575000       7.64464000      -7.92653000      -0.20370213      -1.02461557       0.25849989
Zn       6.00577000       9.40679000      -0.07242000       1.36906827      -0.10727986      -0.30116882
Zn       3.06563000       9.52049000      -0.05329000      -0.43576388      -0.20527689      -0.15379345
Zn       0.25787000       9.65265000      -5.42135000      -0.20088795       0.22404956       1.32418059
Zn       3.31502000       9.31112000      -5.35053000       0.61570691       0.30239574      -0.34510476
Zn       1.62588000       9.98002000      -2.91047000      -1.19980519       0.30419873      -0.23419288
Zn       4.75956000      10.14944000      -3.01067000       0.05161272       0.14737964      -1.00771870
Zn       1.59148000      10.22121000      -8.21557000       0.76558496      -0.15577262      -0.09311756
Zn       4.82406000      10.40084000      -8.10338000      -0.49979170      -0.55854278       2.33879475
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-278.9361648 magmom=0.0001222 free_energy=-278.93641073 stress="-0.0038059520160487917 0.0012364189467518663 0.0004912616061061925 0.0012364189467518663 0.029797813980185123 -0.002341994335260244 0.0004912616061061925 -0.002341994335260244 0.014617194868507223" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00237034       0.02184633       0.72515118
O        4.70901000       0.37493000      -1.99708000      -0.00324393       0.02152461       0.72419298
O        1.56967000       0.37493000      -7.23145000      -0.00374989       0.04385399       0.72069260
O        4.70901000       0.37493000      -7.23163000      -0.00111266       0.04487621       0.72055183
O        3.13933000       1.37281000      -4.61426000      -0.02183560      -0.13383646       0.09483213
O        6.27867000       1.37281000      -4.61445000       0.01969108      -0.12953807       0.08915662
O        3.13933000       1.37281000      -9.84882000      -0.00883773      -0.12909528       0.11845131
O        6.27867000       1.37281000      -9.84900000       0.00748973      -0.12390113       0.12371697
O        0.00000000       3.36856000      -1.99680000       0.05487699      -0.44670076       0.00468887
O        3.13934000       3.36856000      -1.99698000      -0.11997610      -0.38589480      -0.00655354
O        0.00000000       3.36856000      -7.23136000      -0.04037157      -0.27650839       0.02880783
O        3.13934000       3.36856000      -7.23154000      -0.18636508      -0.31950184       0.04300117
O        1.56967000       4.36645000      -4.61417000      -0.07457866       0.22165506      -0.16979421
O        4.70900000       4.36645000      -4.61435000       0.04745112       0.66372303      -0.39198541
O        1.56967000       4.36645000      -9.84873000       0.04074691       0.65735874      -0.10809997
O        4.70900000       4.36645000      -9.84891000      -0.07237694       0.62461854      -0.23133529
O        1.43115000       6.39158000      -2.09637000       0.77498477      -1.01076448       0.61438889
O        4.68734000       6.27457000      -2.07298000      -1.06442885      -0.17377855       0.08199620
O        1.32513000       6.38498000      -7.39202000       0.24152601      -0.57524497       0.65330172
O        4.42187000       6.36642000      -7.45619000       1.09994806       0.09504544       0.72840178
O        3.07823000       7.32363000      -4.50305000      -0.08216293       0.34994549      -2.07190825
O        6.23494000       7.56453000      -4.80647000       0.10590811      -0.69355551       0.27082711
O        3.03841000       7.55325000     -10.05129000       0.39327330      -0.41671900       0.57221160
O        6.23448000       7.45568000     -10.05677000      -0.52126018      -0.17407363       1.07174927
O        0.00594000       9.24238000      -2.01078000      -0.19936137       0.28372070      -0.52004741
O        3.26811000       9.33443000      -1.91424000      -0.14652983      -0.17577542      -1.35227629
O        0.02690000       9.39898000      -7.28629000       0.45510268       0.36425522       0.10051679
O        3.18250000       9.42197000      -7.29273000      -0.09704802      -0.13910904      -0.51038966
O        1.85378000      10.61573000      -4.57780000       0.07526767      -1.11998938      -0.02116670
O        4.84588000      10.58083000      -4.81904000       0.13086562      -1.17838461       0.63904485
O        1.43338000      10.48946000     -10.04651000      -1.05544979       0.08473076       0.58748186
O        4.59862000      10.61884000      -9.98292000       0.31730934      -0.31426481       1.28164180
Zn       1.56967000       0.37493000      -0.00603000       0.00145694       0.98942148      -1.40861968
Zn       4.70901000       0.37493000      -0.00622000      -0.00165641       0.99686422      -1.40794774
Zn       1.56967000       0.37493000      -5.24059000      -0.00307897       0.98744928      -1.38777394
Zn       4.70901000       0.37493000      -5.24077000       0.00316613       1.00317131      -1.38842184
Zn       3.13933000       1.37281000      -2.62340000       0.00065924      -0.19759382       0.68919017
Zn       6.27867000       1.37281000      -2.62359000      -0.00214865      -0.17590034       0.69289183
Zn       3.13933000       1.37281000      -7.85796000      -0.00437595      -0.22950246       0.65788910
Zn       6.27867000       1.37281000      -7.85814000      -0.00177733      -0.24260745       0.65617071
Zn       0.00000000       3.36856000      -0.00594000      -0.09734179      -0.34437048      -0.26226432
Zn       3.13934000       3.36856000      -0.00613000       0.08669074      -0.40138709      -0.22346426
Zn       0.00000000       3.36856000      -5.24050000      -0.27698548      -0.50191752      -0.16291967
Zn       3.13934000       3.36856000      -5.24068000       0.25270788      -0.40556341      -0.18975261
Zn       1.56967000       4.36645000      -2.62331000      -0.04437829       0.66648168       0.28835780
Zn       4.70900000       4.36645000      -2.62350000      -0.00991804       0.14566408      -0.14993550
Zn       1.56967000       4.36645000      -7.85787000      -0.07240412       0.32656974      -0.07251891
Zn       4.70900000       4.36645000      -7.85805000      -0.06016350       0.54878728      -0.08122955
Zn       1.55541000       6.34426000     -10.46209000      -0.49341632      -0.16161486      -0.71833887
Zn       4.61108000       6.36454000      -0.13073000       0.19567335       0.03850523       0.78348910
Zn       1.41749000       6.19359000      -5.32830000       0.13849387       1.34529226       0.24943502
Zn       4.64274000       6.44971000      -5.40833000       0.03062164      -0.12755025       0.17918396
Zn       3.03799000       7.40343000      -2.61848000       0.23763162      -0.26509461       0.89549204
Zn       6.13230000       7.31341000      -2.70935000       0.53524024       0.84949411      -0.80162050
Zn       2.85589000       7.39061000      -8.04111000       0.75693215       0.54762698      -0.12052734
Zn       6.13776000       7.55516000      -7.96912000      -0.78248890      -0.92533119      -0.36080802
Zn       6.03040000       9.40403000      -0.01553000       0.65760740       0.35723629      -0.49766313
Zn       3.00933000       9.60478000      -0.03049000       0.74411145      -0.37678532       0.11147026
Zn       0.33477000       9.68441000      -5.30364000      -0.95845723      -0.09982861       0.19408899
Zn       3.33659000       9.29382000      -5.31670000      -0.15395471       0.75753729       0.44773108
Zn       1.62045000       9.96071000      -2.81107000      -0.05903774       0.16445258      -0.03990373
Zn       4.74044000      10.11184000      -2.94514000       0.22834275      -0.09229463      -0.56718634
Zn       1.61284000      10.17603000      -8.21291000       0.37670842      -0.25417338       0.21766919
Zn       4.87034000      10.39219000      -8.05082000      -1.29258298      -0.48355636      -0.83341193
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-278.74783254 magmom=0.0001723 free_energy=-278.74919864 stress="-0.004614969376040468 -0.0005162089368068752 0.00019593494620040832 -0.0005162089368068752 0.026283420075730018 -0.001571032717193922 0.00019593494620040832 -0.001571032717193922 0.009337028381134645" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00204636      -0.00012059       0.73120165
O        4.70901000       0.37493000      -1.99708000       0.00150928       0.01244245       0.72949052
O        1.56967000       0.37493000      -7.23145000      -0.00271805       0.01564603       0.72216194
O        4.70901000       0.37493000      -7.23163000      -0.00314493       0.00749601       0.72448314
O        3.13933000       1.37281000      -4.61426000      -0.03293138      -0.14280789       0.10668944
O        6.27867000       1.37281000      -4.61445000       0.02844321      -0.14290102       0.10728999
O        3.13933000       1.37281000      -9.84882000      -0.00253334      -0.12461604       0.10649047
O        6.27867000       1.37281000      -9.84900000      -0.00020942      -0.11541598       0.10544744
O        0.00000000       3.36856000      -1.99680000       0.06487308      -0.45947167       0.01927693
O        3.13934000       3.36856000      -1.99698000      -0.11471543      -0.48569427       0.01947735
O        0.00000000       3.36856000      -7.23136000      -0.10455365      -0.52050960       0.02668110
O        3.13934000       3.36856000      -7.23154000      -0.16361322      -0.49562769       0.02457785
O        1.56967000       4.36645000      -4.61417000      -0.06302968      -0.14031258       0.21281053
O        4.70900000       4.36645000      -4.61435000       0.09216120       0.47767435      -0.39354972
O        1.56967000       4.36645000      -9.84873000       0.03134141       0.75619345      -0.14420047
O        4.70900000       4.36645000      -9.84891000      -0.07374778       0.73271813      -0.26348287
O        1.55071000       6.30412000      -1.97709000      -0.92776859      -0.20454740      -0.38388065
O        4.62199000       6.23703000      -2.15130000       0.03045902       0.66914879       1.09160644
O        1.30868000       6.21403000      -7.30378000       0.35004554       1.30628537      -0.10738630
O        4.46499000       6.26121000      -7.36085000       0.51993333       0.95547872      -0.44501850
O        3.12060000       7.33010000      -4.72925000      -1.12061505       0.39807911       0.37147768
O        6.16062000       7.50809000      -4.64279000       0.99532892      -0.43959742      -0.94366547
O        3.13751000       7.48799000      -9.95915000      -0.87708170       0.62343592      -0.33572763
O        6.20198000       7.45552000     -10.02978000      -0.18401917      -0.19595089       0.65401480
O        6.25700000       9.32376000      -1.99644000       0.22992640      -0.52727145       0.34715862
O        3.32218000       9.13996000      -1.99718000      -1.10348871       1.05000558       0.74130806
O        0.08801000       9.35825000      -7.24803000      -0.44834158       0.11335321       0.10408873
O        3.14648000       9.34705000      -7.30733000       0.63574132       0.02007561       0.03876040
O        1.78673000      10.57199000      -4.48215000       1.51931628      -0.19691944       0.06527202
O        4.88032000      10.27518000      -4.65883000      -0.08354069       0.71572078      -1.57455383
O        1.25230000      10.55935000      -9.93310000       1.55915942      -0.13820026      -0.47333543
O        4.66071000      10.71265000      -9.93138000      -0.80240986      -1.04585349       0.67854525
Zn       1.56967000       0.37493000      -0.00603000       0.00248219       0.99884066      -1.40387587
Zn       4.70901000       0.37493000      -0.00622000      -0.00354022       1.00047793      -1.40215547
Zn       1.56967000       0.37493000      -5.24059000      -0.00438163       0.99206957      -1.39509436
Zn       4.70901000       0.37493000      -5.24077000       0.00385913       1.01365030      -1.39915060
Zn       3.13933000       1.37281000      -2.62340000       0.00214773      -0.16657402       0.68807014
Zn       6.27867000       1.37281000      -2.62359000      -0.00407572      -0.17493879       0.67822693
Zn       3.13933000       1.37281000      -7.85796000      -0.00362703      -0.17463592       0.68841840
Zn       6.27867000       1.37281000      -7.85814000      -0.00445926      -0.17401115       0.69344364
Zn       0.00000000       3.36856000      -0.00594000      -0.02697825      -0.37965779      -0.26782888
Zn       3.13934000       3.36856000      -0.00613000       0.00688853      -0.44070425      -0.26763668
Zn       0.00000000       3.36856000      -5.24050000      -0.37948021      -0.55161807      -0.23173697
Zn       3.13934000       3.36856000      -5.24068000       0.34489879      -0.38966127      -0.25029519
Zn       1.56967000       4.36645000      -2.62331000       0.02694206       0.19463898       0.30291745
Zn       4.70900000       4.36645000      -2.62350000      -0.01202831      -0.24034909      -0.26864747
Zn       1.56967000       4.36645000      -7.85787000       0.03637978      -0.36094264      -0.14515609
Zn       4.70900000       4.36645000      -7.85805000       0.03302606      -0.07436534      -0.00565395
Zn       1.53549000       6.36679000      -0.01513000      -0.22930479      -0.37465683      -0.04750407
Zn       4.55721000       6.35602000      -0.07785000       0.95076914      -0.74681780      -0.57866313
Zn       1.36268000       6.14976000      -5.28472000       0.40901012       1.75081071      -0.04085797
Zn       4.68623000       6.43643000      -5.43628000      -0.03354061      -0.51370476       0.64672834
Zn       3.00461000       7.33231000      -2.65693000       0.74949548      -0.50527200      -0.93272457
Zn       6.15482000       7.29925000      -2.75519000       0.32469924      -0.03579537       0.83204576
Zn       2.88712000       7.33285000      -8.09308000       0.21038345      -0.22258636       1.73697023
Zn       6.10096000       7.41585000      -8.02366000      -0.12353415      -0.36389516       0.53897258
Zn       6.08922000       9.41615000     -10.45859000      -0.49356850       0.04789403      -0.56412173
Zn       2.99103000       9.66784000      -0.00812000       0.58163465       0.15159407      -0.29170899
Zn       0.35225000       9.70194000      -5.18102000      -1.30605172      -1.22208110      -1.23803595
Zn       3.34883000       9.31226000      -5.26697000      -0.87974275      -0.15359905      -0.26768710
Zn       1.60719000       9.95109000      -2.71852000       0.48971178      -0.00260999       0.04025154
Zn       4.73259000      10.06909000      -2.90285000      -0.04892240      -0.25215423       1.26260960
Zn       1.65528000      10.11675000      -8.19644000      -0.07959282      -0.21655578       0.71304216
Zn       4.85043000      10.35130000      -8.02760000      -0.48722961      -0.89072532      -0.48667121
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.02873711 magmom=0.0004551 free_energy=-279.02910379 stress="-0.008977272582356234 0.0009188321255523841 0.0007142280290100711 0.0009188321255523841 0.025062748156910317 -0.0005599604490246722 0.0007142280290100711 -0.0005599604490246722 0.005867012105885299" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00261810       0.01783516       0.72879632
O        4.70901000       0.37493000      -1.99708000       0.00116072       0.00221259       0.73004397
O        1.56967000       0.37493000      -7.23145000       0.00244196       0.01712368       0.72096384
O        4.70901000       0.37493000      -7.23163000      -0.00345493       0.01005037       0.72412459
O        3.13933000       1.37281000      -4.61426000      -0.01688234      -0.13393625       0.10167595
O        6.27867000       1.37281000      -4.61445000       0.01335676      -0.16008650       0.10371450
O        3.13933000       1.37281000      -9.84882000       0.00131620      -0.12135437       0.10967336
O        6.27867000       1.37281000      -9.84900000      -0.00629362      -0.12177409       0.10784160
O        0.00000000       3.36856000      -1.99680000      -0.09913012      -0.46527066       0.02136849
O        3.13934000       3.36856000      -1.99698000      -0.01391376      -0.47761581       0.01519217
O        0.00000000       3.36856000      -7.23136000      -0.10331145      -0.47326108       0.03562804
O        3.13934000       3.36856000      -7.23154000      -0.03255862      -0.38395134       0.02085382
O        1.56967000       4.36645000      -4.61417000      -0.02240651      -0.11849752       0.12058178
O        4.70900000       4.36645000      -4.61435000       0.03307034       0.68025357      -0.21618314
O        1.56967000       4.36645000      -9.84873000      -0.01110772       0.63631330      -0.04831439
O        4.70900000       4.36645000      -9.84891000      -0.10189413       0.59347586      -0.10110162
O        1.49790000       6.18604000      -1.94977000      -0.41646201       1.11552670      -0.89640668
O        4.55759000       6.30903000      -2.01242000       0.80096196      -0.10737757      -0.47111009
O        1.37922000       6.28250000      -7.24349000       0.28500483       0.04133325      -0.62380948
O        4.61488000       6.32753000      -7.34481000      -1.17076931      -0.72626808       0.02533204
O        2.96732000       7.39199000      -4.89822000       0.70255451      -0.75445821       1.45595601
O        6.27142000       7.35992000      -4.65725000      -0.88226808       0.74491522       0.18699200
O        3.06825000       7.52454000      -9.93803000      -0.39404534      -0.24716519      -0.36442274
O        6.13261000       7.41633000      -9.89359000       0.37852001       0.21344646      -1.32976713
O        6.26479000       9.29425000      -1.93328000      -0.16268232      -0.53739664      -0.17567630
O        3.17254000       9.15197000      -1.95560000       0.89174713       0.07961942       0.48575141
O        0.07451000       9.35557000      -7.19214000       0.10655521       0.20223044      -0.11601704
O        3.22916000       9.27609000      -7.32032000      -0.15197796      -0.00769630       0.43806366
O        1.97381000      10.45378000      -4.39989000      -1.23206765      -0.11095399      -0.41808677
O        4.89043000      10.12266000      -4.71028000      -0.22431961       1.19131784       1.33985656
O        1.36525000      10.58339000      -9.91396000       0.04493413      -0.40754723      -0.15661444
O        4.57584000      10.59301000      -9.77610000       0.39794883      -0.19773722      -1.60536025
Zn       1.56967000       0.37493000      -0.00603000       0.00170434       0.99864750      -1.40439456
Zn       4.70901000       0.37493000      -0.00622000      -0.00183757       0.99455468      -1.40616142
Zn       1.56967000       0.37493000      -5.24059000      -0.00370955       0.99494340      -1.39476023
Zn       4.70901000       0.37493000      -5.24077000       0.00333444       1.00368749      -1.39733959
Zn       3.13933000       1.37281000      -2.62340000       0.00544151      -0.17510673       0.68715163
Zn       6.27867000       1.37281000      -2.62359000      -0.00883117      -0.18065276       0.68058138
Zn       3.13933000       1.37281000      -7.85796000      -0.00011908      -0.20230753       0.67734138
Zn       6.27867000       1.37281000      -7.85814000      -0.00391911      -0.19060663       0.68561740
Zn       0.00000000       3.36856000      -0.00594000       0.05139653      -0.39688081      -0.26237835
Zn       3.13934000       3.36856000      -0.00613000      -0.06807060      -0.44659253      -0.26214222
Zn       0.00000000       3.36856000      -5.24050000      -0.17693812      -0.52664865      -0.22124623
Zn       3.13934000       3.36856000      -5.24068000       0.14529385      -0.37106159      -0.22531912
Zn       1.56967000       4.36645000      -2.62331000       0.01771811      -0.43831856       0.02570777
Zn       4.70900000       4.36645000      -2.62350000      -0.02672403       0.20953097      -0.04866890
Zn       1.56967000       4.36645000      -7.85787000      -0.04867861       0.25484374       0.03488868
Zn       4.70900000       4.36645000      -7.85805000      -0.00833084       0.07022133       0.06170020
Zn       1.50200000       6.37047000      -0.03793000      -0.07530004       0.02244176       0.65142969
Zn       4.55086000       6.31458000      -0.05041000       0.15131054       0.07975849       0.15919704
Zn       1.33702000       6.20211000      -5.24602000       1.42644802       0.16013623      -0.66962504
Zn       4.71943000       6.40040000      -5.42516000      -0.83193377      -0.02332759       0.93051229
Zn       3.00755000       7.24025000      -2.73528000      -0.00399616       0.13535160      -0.67507327
Zn       6.19560000       7.28893000      -2.75912000      -0.14674517      -0.31834925       1.05211750
Zn       2.93093000       7.27076000      -8.05285000       0.12572675       0.22973480       1.28809787
Zn       6.06123000       7.26358000      -8.04330000       1.35109911       0.94357494       1.20521601
Zn       6.12559000       9.43513000     -10.45857000      -0.26048618       0.26698767       0.61877821
Zn       3.00580000       9.73170000      -0.00030000       0.31886097      -0.63608210      -0.24952118
Zn       0.31604000       9.65907000      -5.12613000       1.31915751      -0.54397197      -1.21269424
Zn       3.30986000       9.32340000      -5.23594000      -0.89474526      -0.67066113      -1.17635009
Zn       1.61622000       9.94432000      -2.63024000      -0.36720328       0.44993610      -0.56893449
Zn       4.72208000      10.01358000      -2.81844000      -0.46291546      -0.31277098      -0.45993814
Zn       1.69102000      10.04551000      -8.14153000      -0.58944666      -0.28191152       0.52741007
Zn       4.80353000      10.25845000      -8.02144000       0.45102995      -1.09240619       1.39925995
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.3949435 magmom=0.0001833 free_energy=-279.39508253 stress="-0.014157992930063859 0.0005333007166047395 0.000803652183713103 0.0005333007166047395 0.022323618535977082 -0.0006217042035619249 0.000803652183713103 -0.0006217042035619249 0.006852303795644052" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00466764       0.02246706       0.72696884
O        4.70901000       0.37493000      -1.99708000      -0.00631079       0.01941699       0.72656548
O        1.56967000       0.37493000      -7.23145000      -0.00396660       0.03583177       0.72012066
O        4.70901000       0.37493000      -7.23163000       0.00284652       0.03738470       0.72031445
O        3.13933000       1.37281000      -4.61426000      -0.00581898      -0.13425938       0.10208766
O        6.27867000       1.37281000      -4.61445000       0.00339958      -0.14554487       0.09182438
O        3.13933000       1.37281000      -9.84882000       0.00372247      -0.11304115       0.11130014
O        6.27867000       1.37281000      -9.84900000      -0.01096825      -0.12205151       0.12200032
O        0.00000000       3.36856000      -1.99680000      -0.09897094      -0.46762750       0.03754223
O        3.13934000       3.36856000      -1.99698000      -0.03975252      -0.35800821       0.01513069
O        0.00000000       3.36856000      -7.23136000      -0.04618479      -0.31021233       0.01391256
O        3.13934000       3.36856000      -7.23154000      -0.07805121      -0.35590757       0.01640106
O        1.56967000       4.36645000      -4.61417000      -0.06157576       0.13577741      -0.14402178
O        4.70900000       4.36645000      -4.61435000      -0.01507291       0.61290795      -0.16420865
O        1.56967000       4.36645000      -9.84873000      -0.08117002       0.55406831      -0.06931273
O        4.70900000       4.36645000      -9.84891000      -0.09238997       0.29397132       0.02524497
O        1.37906000       6.26596000      -2.08902000       1.64991871      -0.62586608       0.71298095
O        4.63437000       6.36756000      -1.96683000      -0.60198477      -0.80606336      -0.84303985
O        1.47386000       6.36703000      -7.28811000      -1.14694443      -1.14265169       0.48850576
O        4.54978000       6.27034000      -7.32781000       0.24697422      -0.32786973       0.43002593
O        2.95570000       7.32267000      -4.75808000       1.11477518      -0.07501310      -0.03075831
O        6.21118000       7.36528000      -4.66507000      -0.31743933       0.46305438       0.00307723
O        2.91910000       7.51365000      -9.97495000       0.94555234      -0.60445468       0.92668851
O        6.12991000       7.40945000      -9.96172000      -0.11041348      -0.08563625       0.60860012
O        6.25850000       9.15461000      -1.90300000       0.30250370       0.32395470      -0.29940502
O        3.17674000       9.20643000      -1.82602000       0.30313328      -0.44718833      -1.01950904
O        0.07952000       9.38751000      -7.15431000       0.29101774      -0.30665964       0.05024944
O        3.27547000       9.19736000      -7.23831000      -0.76867897      -0.15226733       0.15001406
O        1.91751000      10.33108000      -4.39004000      -0.98711968       0.33289177      -0.05502326
O        4.86333000      10.21359000      -4.56007000       0.00761816      -0.07349009      -0.47656300
O        1.47897000      10.54020000      -9.90275000      -1.20451503      -0.09583423       1.03195540
O        4.61546000      10.42715000      -9.84447000       1.04499576       0.62691967       1.11499401
Zn       1.56967000       0.37493000      -0.00603000      -0.00019460       0.99175722      -1.40797581
Zn       4.70901000       0.37493000      -0.00622000       0.00070821       0.98652843      -1.40895588
Zn       1.56967000       0.37493000      -5.24059000      -0.00171842       0.99160635      -1.39156075
Zn       4.70901000       0.37493000      -5.24077000       0.00189883       0.99464697      -1.39007138
Zn       3.13933000       1.37281000      -2.62340000       0.00163738      -0.21161680       0.68073481
Zn       6.27867000       1.37281000      -2.62359000      -0.00502102      -0.17579242       0.69124495
Zn       3.13933000       1.37281000      -7.85796000      -0.00482279      -0.21795705       0.67151604
Zn       6.27867000       1.37281000      -7.85814000       0.00178417      -0.24461379       0.66296876
Zn       0.00000000       3.36856000      -0.00594000       0.07594365      -0.40937394      -0.28580168
Zn       3.13934000       3.36856000      -0.00613000      -0.09170415      -0.44440282      -0.23895495
Zn       0.00000000       3.36856000      -5.24050000      -0.05895080      -0.49114724      -0.15840022
Zn       3.13934000       3.36856000      -5.24068000       0.04283464      -0.38812865      -0.20777739
Zn       1.56967000       4.36645000      -2.62331000      -0.06389973      -0.04451026       0.10520923
Zn       4.70900000       4.36645000      -2.62350000       0.04204012       0.53406942       0.13137676
Zn       1.56967000       4.36645000      -7.85787000       0.01174079       0.30117652       0.01779056
Zn       4.70900000       4.36645000      -7.85805000      -0.05397865      -0.31503015      -0.02258617
Zn       1.46279000       6.37212000      -0.03298000      -0.09604918      -0.13317995      -0.34733913
Zn       4.55564000       6.27623000      -0.01763000      -0.41610655       0.89288752       0.10134028
Zn       1.38599000       6.26868000      -5.24453000       0.39937720      -0.29866009      -0.55017661
Zn       4.70931000       6.35930000      -5.36234000      -0.69217510      -0.13778120       0.55456615
Zn       3.01724000       7.15091000      -2.84875000       0.34804910       0.26785959       1.19265410
Zn       6.22512000       7.26670000      -2.70523000      -1.12086175       0.82878759      -0.03634189
Zn       2.98690000       7.22577000      -7.94619000       0.50713435       1.23410944      -1.07572066
Zn       6.09241000       7.15965000      -8.00806000       0.86224900       0.95525452      -0.14132156
Zn       6.14749000       9.46535000     -10.43220000       0.56146535      -0.27957530       0.05915423
Zn       3.03744000       9.75364000      -0.01035000      -0.03493992      -1.26491136      -0.09363164
Zn       0.32673000       9.58173000      -5.13806000      -0.90333217      -0.23714047      -0.44883655
Zn       3.23249000       9.29777000      -5.26594000       0.94500226      -0.06128213       0.06394540
Zn       1.60853000       9.95680000      -2.57017000      -0.43280844      -0.12606591      -0.33501867
Zn       4.68731000       9.93975000      -2.74653000      -0.12622853      -0.23283309      -0.07496318
Zn       1.69586000       9.95862000      -8.06093000      -0.44675577       0.08660976      -0.56769661
Zn       4.77773000      10.10867000      -7.96372000       0.50388565      -0.06028969      -0.59403379
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.24772518 magmom=0.0006061 free_energy=-279.24799695 stress="-0.012481728081898123 -0.00031061926852453045 0.0003951512971671494 -0.00031061926852453045 0.01872454926662228 0.00030146535265183666 0.0003951512971671494 0.00030146535265183666 0.002697291312266289" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00195059       0.01542770       0.73037857
O        4.70901000       0.37493000      -1.99708000      -0.00013225       0.01862556       0.72852519
O        1.56967000       0.37493000      -7.23145000      -0.00568166       0.01525001       0.72371806
O        4.70901000       0.37493000      -7.23163000      -0.00160908       0.02738274       0.72286344
O        3.13933000       1.37281000      -4.61426000      -0.00711620      -0.12300610       0.10806483
O        6.27867000       1.37281000      -4.61445000       0.00225408      -0.12028762       0.10551558
O        3.13933000       1.37281000      -9.84882000       0.00428997      -0.11774457       0.10069309
O        6.27867000       1.37281000      -9.84900000      -0.01281005      -0.11664481       0.10441682
O        0.00000000       3.36856000      -1.99680000      -0.01668798      -0.42586650       0.04277754
O        3.13934000       3.36856000      -1.99698000      -0.05276152      -0.45742102       0.04387969
O        0.00000000       3.36856000      -7.23136000      -0.06514331      -0.47667891      -0.00478594
O        3.13934000       3.36856000      -7.23154000      -0.15694461      -0.51323794       0.00276967
O        1.56967000       4.36645000      -4.61417000      -0.08647687       0.49067234      -0.11461844
O        4.70900000       4.36645000      -4.61435000       0.03222716       0.24751262      -0.06856012
O        1.56967000       4.36645000      -9.84873000      -0.13815637       0.59206039      -0.13285152
O        4.70900000       4.36645000      -9.84891000      -0.05223918       0.33794123      -0.04684688
O        1.53219000       6.27151000      -2.09728000      -0.68201410      -0.21083704       0.86981002
O        4.61956000       6.26594000      -2.07332000       0.16698255      -0.09819964       0.77135713
O        1.40153000       6.24769000      -7.25366000       0.61806205       0.10193814       0.31763540
O        4.50070000       6.15262000      -7.21935000       0.98977665       1.03994149      -0.24664545
O        3.13995000       7.24920000      -4.69279000      -1.30986070       0.96275284      -1.26540166
O        6.08568000       7.48606000      -4.64941000       1.40610791      -0.62964010       0.00903765
O        2.95798000       7.38653000      -9.83804000       0.42605317       0.01875768      -0.01121342
O        6.11565000       7.39512000      -9.93925000      -0.01831971      -0.03840056       0.61415751
O        0.02375000       9.09170000      -1.91494000      -0.23952343       0.63817836       0.79022274
O        3.22015000       9.15736000      -1.84479000      -1.37577896      -0.48717434       0.35199107
O        0.11575000       9.35057000      -7.11135000      -0.66867795      -0.80846161      -0.09087986
O        3.18545000       9.10128000      -7.15371000       0.34379945       0.20646807      -0.70400875
O        1.70467000      10.29625000      -4.38008000       1.50853484       0.21998214       0.11089398
O        4.82192000      10.30891000      -4.48659000      -0.28543571      -0.64733480      -0.72424182
O        1.41432000      10.47087000      -9.72608000       1.09304058      -0.01696357      -0.79977728
O        4.76187000      10.41266000      -9.72900000      -1.69609986       0.33993677       0.05082621
Zn       1.56967000       0.37493000      -0.00603000      -0.00039036       0.99410698      -1.40597849
Zn       4.70901000       0.37493000      -0.00622000      -0.00104911       0.98940102      -1.40501439
Zn       1.56967000       0.37493000      -5.24059000      -0.00126310       0.99219559      -1.40404362
Zn       4.70901000       0.37493000      -5.24077000       0.00000886       0.99657597      -1.40260986
Zn       3.13933000       1.37281000      -2.62340000      -0.00174282      -0.18977033       0.68214026
Zn       6.27867000       1.37281000      -2.62359000      -0.00162886      -0.19193254       0.67993466
Zn       3.13933000       1.37281000      -7.85796000      -0.00929213      -0.17624934       0.69635220
Zn       6.27867000       1.37281000      -7.85814000       0.00145554      -0.19650993       0.68942144
Zn       0.00000000       3.36856000      -0.00594000       0.06701751      -0.46835168      -0.27352799
Zn       3.13934000       3.36856000      -0.00613000      -0.09235644      -0.47502140      -0.27280241
Zn       0.00000000       3.36856000      -5.24050000      -0.05940283      -0.46527206      -0.22797102
Zn       3.13934000       3.36856000      -5.24068000       0.04903962      -0.43186389      -0.26599437
Zn       1.56967000       4.36645000      -2.62331000      -0.05928223      -0.25130212       0.04997480
Zn       4.70900000       4.36645000      -2.62350000       0.05826519      -0.07588235       0.01016439
Zn       1.56967000       4.36645000      -7.85787000       0.07570144      -0.30262723      -0.05213356
Zn       4.70900000       4.36645000      -7.85805000       0.02731088      -0.84941341      -0.10468335
Zn       1.42245000       6.36537000      -0.04256000       0.37836087      -0.26673371      -0.24748912
Zn       4.53976000       6.28302000     -10.45242000      -0.31300544       0.40046860      -0.55255391
Zn       1.46232000       6.31458000      -5.27219000      -0.54265639       0.09083979       0.29678077
Zn       4.66669000       6.30882000      -5.27280000       0.84881115      -0.77393926      -0.02582380
Zn       3.04402000       7.08035000      -2.88188000       0.54358172       0.60451492       1.88491830
Zn       6.20453000       7.27560000      -2.65091000      -0.13367394      -0.24920871      -0.37567379
Zn       3.05666000       7.23661000      -7.88836000      -0.44332740      -0.15097167      -0.37073700
Zn       6.16911000       7.11645000      -7.97644000      -0.71626395       0.64285596      -0.02240308
Zn       6.20252000       9.46968000     -10.40825000       0.48378026      -1.03973554      -0.66410257
Zn       3.06900000       9.71192000      -0.02025000       0.15929062      -0.23843866       0.88290806
Zn       0.28754000       9.48762000      -5.17990000      -2.28683948      -0.40131567       0.10133026
Zn       3.19993000       9.27065000      -5.28410000       0.66658934       0.96327943       2.11032121
Zn       1.57939000       9.96474000      -2.53703000       0.37140818      -0.19313935      -0.74333975
Zn       4.65536000       9.85984000      -2.69518000       1.13083633       0.51977729      -1.36124721
Zn       1.67701000       9.87884000      -8.00830000      -0.03827501       0.26512209      -0.10027809
Zn       4.78005000       9.95520000      -7.92538000       0.12128366      -0.05638773       0.10445796
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.56544166 magmom=0.0012016 free_energy=-279.56610813 stress="-0.010485849707138607 0.0008830144390033532 -0.0006711046997197577 0.0008830144390033532 0.016494536068566754 9.722925548758576e-05 -0.0006711046997197577 9.722925548758576e-05 0.0026495875266737633" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00033249       0.02395806       0.71545732
O        4.70901000       0.37493000      -1.99708000       0.00060565       0.03026091       0.71529142
O        1.56967000       0.37493000      -7.23145000       0.00233713       0.01445114       0.73938379
O        4.70901000       0.37493000      -7.23163000      -0.00419440       0.00495647       0.73965166
O        3.13933000       1.37281000      -4.61426000       0.01248313      -0.09421035       0.10953993
O        6.27867000       1.37281000      -4.61445000      -0.01230228      -0.08580165       0.11335777
O        3.13933000       1.37281000      -9.84882000       0.00194207      -0.13928517       0.09807579
O        6.27867000       1.37281000      -9.84900000      -0.00712742      -0.15207432       0.09470051
O        0.00000000       3.36856000      -1.99680000      -0.03178858      -0.43459391      -0.02796823
O        3.13934000       3.36856000      -1.99698000      -0.00427452      -0.51850712      -0.01695434
O        0.00000000       3.36856000      -7.23136000      -0.12005368      -0.60374992       0.08091445
O        3.13934000       3.36856000      -7.23154000       0.00699793      -0.51349236       0.06734273
O        1.56967000       4.36645000      -4.61417000      -0.01624640       0.55456954       0.11809647
O        4.70900000       4.36645000      -4.61435000       0.00945605       0.00315899       0.19687125
O        1.56967000       4.36645000      -9.84873000      -0.16358217       0.42889359      -0.06396201
O        4.70900000       4.36645000      -9.84891000      -0.01353380       0.32928166      -0.03350233
O        1.58738000       6.22021000      -1.93901000      -0.90426236       0.46967907      -1.06292670
O        4.62935000       6.17436000      -2.02676000       0.50362920       1.11045620       0.47563626
O        1.42545000       6.15557000      -7.16787000       0.70328193       0.85132513      -0.73102831
O        4.66384000       6.23191000      -7.16517000      -0.20790771      -0.09628117      -0.10510340
O        3.09253000       7.35557000      -4.84385000       0.28344143      -0.41621736       1.62953069
O        6.23458000       7.45673000      -4.61712000      -0.09969783      -0.86897837       0.66004145
O        3.07035000       7.27323000      -9.72642000      -1.17217431       0.50866156      -0.94195251
O        6.10755000       7.37722000      -9.81180000       0.41725325       0.16143442      -0.91177127
O        0.00535000       9.15563000      -1.80222000      -0.65351676      -0.11011659      -0.84514312
O        3.05988000       9.02109000      -1.84118000       1.09834624       0.07593781      -0.07999591
O        0.04912000       9.14549000      -7.10487000       0.61323466      -0.45491045      -0.34479923
O        3.15673000       9.06176000      -7.17285000       0.25739335       0.46619094       0.66920404
O        1.74077000      10.29528000      -4.37783000      -0.77724031      -0.26762824      -0.46453894
O        4.74252000      10.26593000      -4.56125000       0.54305660      -0.29200429       0.63105425
O        1.52234000      10.40339000      -9.71230000      -0.46851830       0.02162187      -0.44700029
O        4.60663000      10.47131000      -9.61616000       0.90695956      -0.54892956      -0.73076469
Zn       1.56967000       0.37493000      -0.00603000      -0.00209955       1.00287873      -1.39242874
Zn       4.70901000       0.37493000      -0.00622000       0.00363459       0.99922374      -1.39094115
Zn       1.56967000       0.37493000      -5.24059000      -0.00065392       0.99022649      -1.41989209
Zn       4.70901000       0.37493000      -5.24077000       0.00141727       0.98271340      -1.42049687
Zn       3.13933000       1.37281000      -2.62340000      -0.00325417      -0.19070642       0.69767932
Zn       6.27867000       1.37281000      -2.62359000       0.00362923      -0.19869762       0.69391840
Zn       3.13933000       1.37281000      -7.85796000       0.00121193      -0.16630110       0.68576644
Zn       6.27867000       1.37281000      -7.85814000      -0.00316640      -0.14599678       0.69095118
Zn       0.00000000       3.36856000      -0.00594000       0.04382057      -0.42773814      -0.20021263
Zn       3.13934000       3.36856000      -0.00613000      -0.07239468      -0.41778443      -0.21618338
Zn       0.00000000       3.36856000      -5.24050000       0.13910644      -0.51633221      -0.35976123
Zn       3.13934000       3.36856000      -5.24068000      -0.14702675      -0.52800576      -0.34474457
Zn       1.56967000       4.36645000      -2.62331000      -0.07635518      -0.39651413      -0.01807768
Zn       4.70900000       4.36645000      -2.62350000       0.11321443      -1.02509085       0.00145127
Zn       1.56967000       4.36645000      -7.85787000       0.07968814      -0.53189610      -0.18240857
Zn       4.70900000       4.36645000      -7.85805000      -0.01945538      -0.12474586       0.05370895
Zn       1.40425000       6.34490000      -0.05860000       0.53997184       0.02586978       1.28488480
Zn       4.51152000       6.30956000     -10.44868000       0.57373455      -0.42749454      -0.29840383
Zn       1.50418000       6.35820000      -5.28259000      -0.63500626      -0.53764183       0.60078310
Zn       4.66528000       6.22734000      -5.18846000       0.58958145       0.50542788      -0.35217513
Zn       3.09551000       7.04927000      -2.81797000      -0.23103796       0.91272936      -0.09180121
Zn       6.17180000       7.27894000      -2.62076000       0.58677129      -0.35807974      -0.10900324
Zn       3.10226000       7.24094000      -7.85229000      -0.31893389      -1.03590225       0.68937026
Zn       6.21151000       7.11106000      -7.94231000       0.06684111       0.39388650       0.74631337
Zn       6.27640000       9.42554000     -10.40725000      -0.86524426       0.28509637       1.47360449
Zn       3.10812000       9.65347000     -10.45453000       0.37325936      -0.60791250       0.19711465
Zn       0.14326000       9.38819000      -5.20679000      -0.03063804       0.62771479       1.10951769
Zn       3.20523000       9.29321000      -5.20343000      -0.11257880       0.58430927       0.28278327
Zn       1.56728000       9.96257000      -2.54862000      -0.04617478       0.05812060      -1.09764981
Zn       4.67017000       9.80535000      -2.71023000      -0.30078977       0.04882535      -0.73584969
Zn       1.65046000       9.81867000      -7.96584000      -0.57184354       0.30868942      -0.12263593
Zn       4.78876000       9.81103000      -7.89021000      -0.38289377       0.45307207      -0.50191994
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.76178639 magmom=0.0002559 free_energy=-279.76192729 stress="-0.014670687872266825 -0.0004802762691767272 0.0003950254184110986 -0.0004802762691767272 0.015372782195324867 -0.00013428893993757622 0.0003950254184110986 -0.00013428893993757622 0.003830216338405829" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00753262       0.02452503       0.71070735
O        4.70901000       0.37493000      -1.99708000      -0.00841587       0.01885258       0.71180434
O        1.56967000       0.37493000      -7.23145000       0.00046019       0.02197727       0.73937532
O        4.70901000       0.37493000      -7.23163000       0.00029706       0.01416526       0.73815091
O        3.13933000       1.37281000      -4.61426000       0.02422238      -0.09260203       0.10616511
O        6.27867000       1.37281000      -4.61445000      -0.02439117      -0.09266661       0.09550107
O        3.13933000       1.37281000      -9.84882000      -0.00008998      -0.14865064       0.10286591
O        6.27867000       1.37281000      -9.84900000      -0.00691246      -0.16499242       0.11190460
O        0.00000000       3.36856000      -1.99680000      -0.10955280      -0.50859351      -0.03885884
O        3.13934000       3.36856000      -1.99698000       0.04700958      -0.38672509      -0.04241033
O        0.00000000       3.36856000      -7.23136000      -0.04988358      -0.45872095       0.10199877
O        3.13934000       3.36856000      -7.23154000       0.09032580      -0.44596531       0.09563910
O        1.56967000       4.36645000      -4.61417000       0.04972094       0.36621732      -0.03653524
O        4.70900000       4.36645000      -4.61435000      -0.04924086      -0.60231654       0.47844902
O        1.56967000       4.36645000      -9.84873000      -0.14477784       0.18311121       0.02822292
O        4.70900000       4.36645000      -9.84891000      -0.05692921       0.30156005       0.13811129
O        1.45001000       6.25486000      -1.97441000       0.80519330      -0.19889271      -0.25783191
O        4.71981000       6.26937000      -1.89543000      -0.85248672      -0.74324376      -0.74604252
O        1.60040000       6.22917000      -7.21223000      -0.52960928      -0.37792619       0.19450761
O        4.75996000       6.28705000      -7.12493000      -0.89932081      -0.92156097       0.18201163
O        3.07278000       7.39232000      -4.67348000       0.97544036      -0.83070190       0.32747853
O        0.06877000       7.27569000      -4.47463000      -1.40138858       0.57787584      -0.85701391
O        2.97165000       7.27235000      -9.78177000       0.41720769       0.59642974       0.46412017
O        6.17063000       7.38759000      -9.84096000      -0.36729698      -0.14232412       0.08106052
O        6.16274000       9.21240000      -1.82506000       1.28248471      -0.13655152       0.04024258
O        3.07868000       8.92789000      -1.85381000       0.19427619       1.15047627      -0.22749584
O        0.08018000       8.88537000      -7.14557000       0.06537291       1.63652344       0.80847129
O        3.17456000       9.11397000      -7.08085000      -0.31067463      -0.03269173       0.09954885
O        1.63504000      10.24987000      -4.46396000      -0.70600437      -0.06705651      -0.13716884
O        4.77313000      10.18247000      -4.53152000      -0.07530251       0.97064131      -0.26024087
O        1.55252000      10.35424000      -9.78802000      -0.08002171       0.06321531       1.00294835
O        4.64148000      10.41985000      -9.64487000       1.12385620      -0.57248631       0.33669127
Zn       1.56967000       0.37493000      -0.00603000      -0.00408802       1.00250432      -1.39248497
Zn       4.70901000       0.37493000      -0.00622000       0.00440164       0.99901515      -1.39319584
Zn       1.56967000       0.37493000      -5.24059000      -0.00071968       0.99243145      -1.41318241
Zn       4.70901000       0.37493000      -5.24077000      -0.00030309       0.97669863      -1.41186366
Zn       3.13933000       1.37281000      -2.62340000      -0.00313133      -0.21990609       0.69393736
Zn       6.27867000       1.37281000      -2.62359000       0.00109790      -0.17317768       0.71133581
Zn       3.13933000       1.37281000      -7.85796000       0.00278232      -0.18558425       0.66820348
Zn       6.27867000       1.37281000      -7.85814000      -0.00132896      -0.19364258       0.66231095
Zn       0.00000000       3.36856000      -0.00594000       0.03695400      -0.36929693      -0.22611738
Zn       3.13934000       3.36856000      -0.00613000      -0.06142608      -0.38437867      -0.17415234
Zn       0.00000000       3.36856000      -5.24050000       0.27242626      -0.55367531      -0.30858140
Zn       3.13934000       3.36856000      -5.24068000      -0.28225505      -0.54816000      -0.32586037
Zn       1.56967000       4.36645000      -2.62331000      -0.12922941       0.08394551       0.06799884
Zn       4.70900000       4.36645000      -2.62350000       0.12062653      -0.10570564       0.43296165
Zn       1.56967000       4.36645000      -7.85787000       0.04226257      -0.19194545      -0.08541265
Zn       4.70900000       4.36645000      -7.85805000      -0.02265974       0.14334302       0.05207351
Zn       1.41681000       6.32431000      -0.01494000       0.19067735      -0.18194063       0.13324560
Zn       4.51117000       6.31828000     -10.45726000       0.40056667       0.11841104       0.73254777
Zn       1.51521000       6.36787000      -5.26534000       0.39581579      -0.87711234      -0.02939085
Zn       4.70169000       6.17576000      -5.12932000       0.08035020       1.66070196      -0.47167311
Zn       3.13481000       7.06873000      -2.75238000      -0.70823684       0.28900370       0.70188345
Zn       6.17360000       7.26479000      -2.59579000       0.75233715       0.46867922       0.64295335
Zn       3.13009000       7.19551000      -7.79118000       0.49509179       0.22254218      -0.52414724
Zn       6.25715000       7.12786000      -7.88398000       0.58188604      -0.54795296      -0.81557397
Zn       0.02255000       9.39019000     -10.34148000      -1.02642588      -0.08429763       0.10512350
Zn       3.16312000       9.55873000     -10.41065000      -0.03467709      -0.95250286      -0.39591216
Zn       0.00004000       9.31614000      -5.17990000       1.42691762      -0.54440385       0.03587676
Zn       3.20272000       9.34433000      -5.10475000      -0.87216791      -0.20008067      -0.43619233
Zn       1.55720000       9.95646000      -2.61475000      -0.15046544      -0.71563396      -0.11449046
Zn       4.67117000       9.75855000      -2.76369000      -1.08956132       0.03613566       0.66143562
Zn       1.60085000       9.77791000      -7.93504000       0.15935036       0.39826113      -0.92685289
Zn       4.78122000       9.69753000      -7.88291000       0.01203109       0.63682268      -0.94918180
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.86487295 magmom=7.99e-05 free_energy=-279.86499673 stress="-0.0155238548653774 -0.0002477224326253257 0.0013169001361076408 -0.0002477224326253257 0.014365098117901586 0.0005321198043535951 0.0013169001361076408 0.0005321198043535951 0.0018814380704761811" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00280473       0.02377132       0.73127700
O        4.70901000       0.37493000      -1.99708000      -0.00409064       0.02229564       0.73137143
O        1.56967000       0.37493000      -7.23145000      -0.00385509       0.02129148       0.72141887
O        4.70901000       0.37493000      -7.23163000       0.00469693       0.03093429       0.72035940
O        3.13933000       1.37281000      -4.61426000       0.00964040      -0.12489737       0.11027377
O        6.27867000       1.37281000      -4.61445000      -0.00926011      -0.10973591       0.10228511
O        3.13933000       1.37281000      -9.84882000      -0.00733252      -0.09593058       0.09550382
O        6.27867000       1.37281000      -9.84900000      -0.00015815      -0.10103175       0.10453925
O        0.00000000       3.36856000      -1.99680000      -0.05662689      -0.49157256       0.05554120
O        3.13934000       3.36856000      -1.99698000      -0.02043491      -0.41895302       0.04878112
O        0.00000000       3.36856000      -7.23136000       0.05116111      -0.46252919      -0.00258344
O        3.13934000       3.36856000      -7.23154000      -0.02236844      -0.53279505       0.00149750
O        1.56967000       4.36645000      -4.61417000       0.02533872       0.28496608      -0.10062592
O        4.70900000       4.36645000      -4.61435000      -0.03119182      -0.84398115       0.45286059
O        1.56967000       4.36645000      -9.84873000      -0.07828596       0.34381313       0.02246076
O        4.70900000       4.36645000      -9.84891000      -0.11807253       0.44606750       0.13863760
O        1.47803000       6.25136000      -2.07024000       0.44295658      -0.22982802       1.24802591
O        4.66596000       6.24168000      -1.89837000       0.30808596      -0.39793928      -0.03834809
O        1.64061000       6.22777000      -7.22033000      -0.73604755      -0.41655281       0.52765341
O        4.69822000       6.17266000      -7.07381000       0.62974195       0.39902325      -0.72271659
O        3.23462000       7.27010000      -4.48024000      -1.03486395       0.50847576      -1.61981156
O        6.20949000       7.20344000      -4.49542000       1.12695494       0.94930426      -0.13488607
O        2.94399000       7.40384000      -9.76239000       0.83038426      -0.21668873       0.17212730
O        6.16690000       7.36250000      -9.86764000      -0.15049068      -0.45606063       0.59963241
O        6.26456000       9.23308000      -1.87085000      -0.30931501      -0.49220837       0.58292833
O        3.14363000       9.06374000      -1.89477000      -0.91803731       0.19154913       0.66007204
O        0.12116000       8.92236000      -7.04506000      -0.77839973       0.20119216      -0.43926273
O        3.15049000       9.16287000      -6.97719000       0.19293132      -0.50783373      -0.73481633
O        1.42085000      10.19432000      -4.56317000       1.49989704       0.16888715       0.65393070
O        4.78070000      10.29723000      -4.53297000      -0.67695942       0.22263483      -0.07181727
O        1.57203000      10.31800000      -9.68718000       0.76145033      -0.10409838      -0.71873307
O        4.85916000      10.26664000      -9.62634000      -2.16555126       0.66491232      -0.15890823
Zn       1.56967000       0.37493000      -0.00603000       0.00077958       0.98260763      -1.41127534
Zn       4.70901000       0.37493000      -0.00622000      -0.00048268       0.98499728      -1.41230525
Zn       1.56967000       0.37493000      -5.24059000       0.00086514       0.99220652      -1.40818058
Zn       4.70901000       0.37493000      -5.24077000      -0.00185745       0.98747228      -1.40534508
Zn       3.13933000       1.37281000      -2.62340000      -0.00239241      -0.20818499       0.67589719
Zn       6.27867000       1.37281000      -2.62359000      -0.00025303      -0.18284179       0.68564331
Zn       3.13933000       1.37281000      -7.85796000      -0.00159493      -0.17642048       0.70491439
Zn       6.27867000       1.37281000      -7.85814000       0.00250925      -0.20626572       0.69535058
Zn       0.00000000       3.36856000      -0.00594000      -0.05184954      -0.48512588      -0.31895619
Zn       3.13934000       3.36856000      -0.00613000       0.03375484      -0.50891794      -0.28120841
Zn       0.00000000       3.36856000      -5.24050000       0.10781761      -0.49086364      -0.24283296
Zn       3.13934000       3.36856000      -5.24068000      -0.10901085      -0.45589970      -0.28011730
Zn       1.56967000       4.36645000      -2.62331000      -0.07626542      -0.13923285      -0.03503791
Zn       4.70900000       4.36645000      -2.62350000       0.07672171      -0.12845280       0.21094696
Zn       1.56967000       4.36645000      -7.85787000       0.05950232      -0.45149962       0.08380710
Zn       4.70900000       4.36645000      -7.85805000      -0.03122706      -0.29688482       0.04452116
Zn       1.44136000       6.29479000     -10.42729000       0.21352342      -0.04872827      -0.61163584
Zn       4.53504000       6.32881000     -10.43168000      -0.00481361       0.03280452       0.48199875
Zn       1.54106000       6.33237000      -5.24025000       0.40758275      -0.09207051       0.61285517
Zn       4.74070000       6.20938000      -5.09786000      -0.59484430       0.13638922      -0.60102541
Zn       3.13331000       7.10681000      -2.64173000      -0.65332632       0.40760061       1.03562469
Zn       6.21169000       7.27411000      -2.54027000      -0.02524171       0.37513460       0.16688172
Zn       3.18661000       7.16303000      -7.75594000       0.41146803       0.97593871      -0.44296124
Zn       0.04717000       7.12032000      -7.85947000      -0.65244171      -0.21384249      -0.21697350
Zn       0.00212000       9.34917000     -10.26961000       1.39571767      -0.67562152      -1.53188860
Zn       3.21662000       9.41597000     -10.38481000      -0.33631273       0.13750650       0.21284703
Zn       6.20599000       9.21725000      -5.14751000       0.08104193      -0.61891020       0.08459201
Zn       3.15422000       9.38725000      -5.02831000      -0.59673533      -0.11027312      -0.30898336
Zn       1.54017000       9.91595000      -2.69432000       0.25514679      -0.07875359      -0.42439090
Zn       4.62422000       9.71632000      -2.78722000       0.88839741       0.63313617       0.13645621
Zn       1.56083000       9.76065000      -7.94881000       0.73023035       0.25105637       0.45143920
Zn       4.76753000       9.62014000      -7.91881000      -0.29111203       0.19545777       0.91067419
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.673591 magmom=2.25e-05 free_energy=-279.67380758 stress="-0.013882160113467561 0.00035781922701739625 -0.0002090114757964642 0.00035781922701739625 0.011974897131141561 0.0007084512938612467 -0.0002090114757964642 0.0007084512938612467 0.002436234894034974" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00183476       0.03038118       0.72899712
O        4.70901000       0.37493000      -1.99708000       0.00162942       0.03633698       0.72890219
O        1.56967000       0.37493000      -7.23145000       0.00208965       0.02019587       0.72772650
O        4.70901000       0.37493000      -7.23163000      -0.00150845       0.02152710       0.72688034
O        3.13933000       1.37281000      -4.61426000       0.00468027      -0.09176353       0.11108179
O        6.27867000       1.37281000      -4.61445000      -0.00203688      -0.11175338       0.11460979
O        3.13933000       1.37281000      -9.84882000      -0.01141310      -0.08293887       0.09321873
O        6.27867000       1.37281000      -9.84900000       0.00621774      -0.07754389       0.08816601
O        0.00000000       3.36856000      -1.99680000       0.02564009      -0.45084475       0.03574079
O        3.13934000       3.36856000      -1.99698000      -0.04676823      -0.51198192       0.03729842
O        0.00000000       3.36856000      -7.23136000       0.01227273      -0.63536324       0.01741352
O        3.13934000       3.36856000      -7.23154000      -0.01773101      -0.56663889       0.01958887
O        1.56967000       4.36645000      -4.61417000      -0.03444094       0.11848951       0.26534573
O        4.70900000       4.36645000      -4.61435000       0.05617231      -0.27645863       0.27818944
O        1.56967000       4.36645000      -9.84873000       0.01635095       0.17935387       0.17570969
O        4.70900000       4.36645000      -9.84891000      -0.14560913       0.35243611       0.07182778
O        1.58296000       6.20408000      -1.90817000      -0.94330814       0.28840698       0.14482791
O        4.66027000       6.15570000      -1.91926000       0.56414417       1.17436944       0.31240365
O        1.53843000       6.14672000      -7.12007000       1.07807130       0.63598950      -0.31703881
O        4.74710000       6.14243000      -7.14677000       0.24922022       0.72797070       0.38842637
O        3.18675000       7.25238000      -4.55805000      -0.41784754       0.67477642       0.83155638
O        6.26834000       7.31313000      -4.54986000       0.40426968      -1.06194169       1.18061065
O        3.08483000       7.45957000      -9.69647000      -0.52251705      -1.63317651      -0.17715566
O        6.14705000       7.26014000      -9.77606000       0.80456225       0.28592058      -0.16433837
O        0.04528000       9.14955000      -1.79503000      -0.99862107      -0.02277922      -0.41670047
O        3.05337000       9.24283000      -1.82322000       0.44451960      -0.95842072      -0.37021271
O        0.02456000       9.04627000      -7.03054000       0.48779055      -0.63005031      -0.46001297
O        3.14475000       9.10072000      -7.00422000      -0.37665670      -0.44751258       0.21193391
O        1.44709000      10.17264000      -4.55952000      -0.89567658       0.44887065      -0.51830680
O        4.65855000      10.45013000      -4.54726000       0.60365394      -1.24317866       0.45565753
O        1.71464000      10.26088000      -9.71085000      -1.17817954      -0.30376416      -0.18705874
O        4.72814000      10.21236000      -9.65266000       0.85224877       0.11006050      -0.09982261
Zn       1.56967000       0.37493000      -0.00603000       0.00317832       0.97452311      -1.41040554
Zn       4.70901000       0.37493000      -0.00622000      -0.00291064       0.98018918      -1.41017329
Zn       1.56967000       0.37493000      -5.24059000      -0.00266992       0.97922891      -1.42210616
Zn       4.70901000       0.37493000      -5.24077000       0.00181515       0.97809076      -1.42177363
Zn       3.13933000       1.37281000      -2.62340000      -0.00334953      -0.19965662       0.68870199
Zn       6.27867000       1.37281000      -2.62359000       0.00265033      -0.21031057       0.68217195
Zn       3.13933000       1.37281000      -7.85796000       0.00159869      -0.17590074       0.71223755
Zn       6.27867000       1.37281000      -7.85814000      -0.00147677      -0.16461628       0.72022468
Zn       0.00000000       3.36856000      -0.00594000      -0.11310102      -0.51713965      -0.30316460
Zn       3.13934000       3.36856000      -0.00613000       0.09518502      -0.54505141      -0.30356780
Zn       0.00000000       3.36856000      -5.24050000       0.03312192      -0.51957603      -0.33929828
Zn       3.13934000       3.36856000      -5.24068000      -0.02682794      -0.49695031      -0.32811070
Zn       1.56967000       4.36645000      -2.62331000      -0.01993865      -0.38597887      -0.02414922
Zn       4.70900000       4.36645000      -2.62350000       0.02708274      -0.68702438      -0.02659560
Zn       1.56967000       4.36645000      -7.85787000       0.04913856      -0.68877328       0.06893404
Zn       4.70900000       4.36645000      -7.85805000      -0.00369781      -0.76329671      -0.07377969
Zn       1.47716000       6.26322000     -10.40214000       0.32572708       0.37013186       0.22369002
Zn       4.55796000       6.33667000     -10.38053000      -0.07409874      -0.67915700      -0.21055635
Zn       1.59022000       6.28853000      -5.18535000       0.09197552       0.04120866       0.37937496
Zn       4.75153000       6.25479000      -5.10238000      -0.24945604      -0.17856900      -0.57145505
Zn       3.10220000       7.16897000      -2.48897000       0.32206430       0.78242252      -0.86771139
Zn       6.25189000       7.30035000      -2.47333000       0.00905750      -0.68794108      -0.21672765
Zn       3.26129000       7.18199000      -7.74430000      -1.00512617       0.22555342       0.37174536
Zn       0.08149000       7.09791000      -7.85137000      -0.60120979       0.50132207       0.35451473
Zn       0.03728000       9.28371000     -10.26985000       0.53711625       0.67275920      -0.17235278
Zn       3.25041000       9.28402000     -10.35319000      -0.54745538       0.71733247      -0.17355001
Zn       6.15148000       9.09870000      -5.10894000      -0.24281744       2.05244631       0.05726048
Zn       3.07822000       9.41840000      -4.97885000       0.83443341      -0.63745784      -1.41774559
Zn       1.53287000       9.86957000      -2.78745000      -0.28128148       0.24991193       0.97589349
Zn       4.61429000       9.70885000      -2.79879000       0.88907352       0.76748204       0.15938853
Zn       1.55804000       9.75781000      -7.94329000       0.37392406       0.26666213       0.29673151
Zn       4.74015000       9.56139000      -7.91668000      -0.44110957       0.97916079      -0.03311193
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.68079076 magmom=8e-07 free_energy=-279.68086281 stress="-0.014241837362853624 -0.00037827974277728274 -0.0005777167747821877 -0.00037827974277728274 0.011721099194808572 -0.00011610820404251901 -0.0005777167747821877 -0.00011610820404251901 0.00219686052979759" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00301252       0.03238741       0.71525443
O        4.70901000       0.37493000      -1.99708000      -0.00326106       0.02517265       0.71467012
O        1.56967000       0.37493000      -7.23145000       0.00256259       0.02719809       0.73499870
O        4.70901000       0.37493000      -7.23163000       0.00029917       0.01682610       0.73584394
O        3.13933000       1.37281000      -4.61426000       0.00266087      -0.08445507       0.10563194
O        6.27867000       1.37281000      -4.61445000       0.00028649      -0.07970892       0.10193123
O        3.13933000       1.37281000      -9.84882000      -0.00206307      -0.11816042       0.09849259
O        6.27867000       1.37281000      -9.84900000      -0.00033958      -0.11465853       0.10065860
O        0.00000000       3.36856000      -1.99680000      -0.01492787      -0.46068570      -0.01491861
O        3.13934000       3.36856000      -1.99698000       0.01412975      -0.39434710      -0.01189217
O        0.00000000       3.36856000      -7.23136000      -0.00600377      -0.52570370       0.07427367
O        3.13934000       3.36856000      -7.23154000       0.11045524      -0.50562532       0.07408192
O        1.56967000       4.36645000      -4.61417000       0.03432525      -0.35072744       0.46118986
O        4.70900000       4.36645000      -4.61435000      -0.02867175       0.22044930       0.20373370
O        1.56967000       4.36645000      -9.84873000       0.02471465      -0.48374457       0.41323907
O        4.70900000       4.36645000      -9.84891000      -0.04653638       0.00168963       0.24155515
O        1.52639000       6.21579000      -1.75302000       0.53902402      -0.13011307      -1.73466194
O        4.75685000       6.27639000      -1.87937000      -1.09966068      -0.43647795       0.01552626
O        1.65059000       6.19263000      -7.08248000       0.26627405       0.01483977      -0.33269415
O        4.84056000       6.24315000      -7.13947000      -0.71675993      -0.77502035       0.75160122
O        3.06432000       7.39452000      -4.48124000       1.36023174      -0.22610206       0.65290990
O        0.15383000       7.26578000      -4.36832000      -1.34944142      -0.23839956      -0.63956044
O        3.11890000       7.22298000      -9.66707000      -0.66804193       0.76549246      -0.00597421
O        6.27205000       7.21506000      -9.72066000      -0.46212741       0.54655711      -0.52490442
O        6.16599000       9.08215000      -1.79287000       0.52873811       1.12812729      -0.30670034
O        3.01992000       9.22131000      -1.81750000       0.30077623      -0.33568833      -0.46551252
O        0.01355000       9.03419000      -7.10477000       0.08673310      -0.32801713       0.77359851
O        3.07820000       8.96954000      -7.00129000       0.20768470       1.12039116       0.34225812
O        1.34723000      10.24870000      -4.63132000       0.02297625      -0.00204903       0.24560261
O        4.64689000      10.35569000      -4.49776000       0.11318621      -0.33895559      -0.89394069
O        1.64480000      10.14641000      -9.78663000       0.46237008       0.23859236       0.99636987
O        4.70981000      10.20653000      -9.68860000       0.77490163      -0.49731987       0.30955896
Zn       1.56967000       0.37493000      -0.00603000      -0.00034940       0.98759580      -1.39962896
Zn       4.70901000       0.37493000      -0.00622000      -0.00017734       0.98666368      -1.39976931
Zn       1.56967000       0.37493000      -5.24059000      -0.00030032       0.97732305      -1.41799131
Zn       4.70901000       0.37493000      -5.24077000      -0.00109693       0.97506728      -1.42041287
Zn       3.13933000       1.37281000      -2.62340000       0.00043545      -0.21582293       0.69411600
Zn       6.27867000       1.37281000      -2.62359000      -0.00100815      -0.19625183       0.70148689
Zn       3.13933000       1.37281000      -7.85796000       0.00570399      -0.18739371       0.68279236
Zn       6.27867000       1.37281000      -7.85814000      -0.00259942      -0.18412494       0.68442363
Zn       0.00000000       3.36856000      -0.00594000      -0.01781138      -0.41890002      -0.26603418
Zn       3.13934000       3.36856000      -0.00613000       0.00128435      -0.47489791      -0.23618797
Zn       0.00000000       3.36856000      -5.24050000       0.01328740      -0.52029699      -0.34296983
Zn       3.13934000       3.36856000      -5.24068000      -0.00668603      -0.55212223      -0.33715798
Zn       1.56967000       4.36645000      -2.62331000      -0.04014279       0.11721618       0.30329142
Zn       4.70900000       4.36645000      -2.62350000       0.02965719       0.27681829       0.32937030
Zn       1.56967000       4.36645000      -7.85787000       0.04290478      -0.07503117       0.15412590
Zn       4.70900000       4.36645000      -7.85805000       0.00208594      -0.17805295       0.11083082
Zn       1.53283000       6.24911000     -10.35821000       0.11501816       0.00486029       0.87887190
Zn       4.58799000       6.30579000     -10.34025000       1.35499385      -0.69747843      -0.67069230
Zn       1.64493000       6.24277000      -5.10957000      -0.05366167       0.27155957      -0.33559809
Zn       4.74195000       6.29079000      -5.13944000      -0.09614007       0.52814786       0.46477042
Zn       3.08149000       7.27185000      -2.37437000       0.24602749      -0.37278138      -0.75801445
Zn       0.01662000       7.28777000      -2.41697000       0.23324845      -0.76278115      -0.14948036
Zn       3.28217000       7.21082000      -7.71467000      -0.95704877      -0.89664674       0.09982915
Zn       0.08947000       7.10247000      -7.82324000       0.88034544       0.54944972       0.38637238
Zn       0.10898000       9.24293000     -10.29095000      -1.24538323       0.03334032      -0.24579160
Zn       3.25223000       9.18200000     -10.32715000      -0.46987635       0.32900409      -0.07153570
Zn       6.08233000       9.07538000      -5.06809000       0.39930437       0.77077213      -0.65748124
Zn       3.03522000       9.41543000      -5.00361000      -0.06269019      -0.39290782      -0.87356500
Zn       1.51294000       9.83445000      -2.83562000      -0.58966018       0.09014740       0.73705375
Zn       4.65849000       9.74326000      -2.79463000      -0.04201927       0.18850039       1.36426411
Zn       1.57906000       9.76896000      -7.91958000       0.06040399       0.32061274      -0.47055901
Zn       4.68319000       9.55539000      -7.91206000      -0.25555716       1.00664779      -0.47094978
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.03318658 magmom=0.0001399 free_energy=-279.03324213 stress="-0.015293571096902627 -0.0002619587219980985 -0.0003971244192056058 -0.0002619587219980985 0.009782609349382413 9.589638745526251e-05 -0.0003971244192056058 9.589638745526251e-05 0.0014136129441641146" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00348259       0.03077532       0.73355039
O        4.70901000       0.37493000      -1.99708000       0.00154394       0.01717245       0.73389042
O        1.56967000       0.37493000      -7.23145000      -0.00506224       0.02975231       0.71497495
O        4.70901000       0.37493000      -7.23163000       0.00787993       0.02819410       0.71630073
O        3.13933000       1.37281000      -4.61426000      -0.01192800      -0.13387650       0.10583628
O        6.27867000       1.37281000      -4.61445000       0.01493899      -0.09653608       0.10182174
O        3.13933000       1.37281000      -9.84882000       0.00053908      -0.07030073       0.09941439
O        6.27867000       1.37281000      -9.84900000      -0.00291264      -0.08809904       0.10276548
O        0.00000000       3.36856000      -1.99680000      -0.05333925      -0.41984347       0.08468591
O        3.13934000       3.36856000      -1.99698000       0.02738585      -0.45397635       0.09896895
O        0.00000000       3.36856000      -7.23136000       0.09036574      -0.41563134      -0.03200311
O        3.13934000       3.36856000      -7.23154000       0.07681164      -0.52115354      -0.02833761
O        1.56967000       4.36645000      -4.61417000       0.10650816      -0.77041778       0.35256259
O        4.70900000       4.36645000      -4.61435000      -0.12468231       0.16208007       0.28241223
O        1.56967000       4.36645000      -9.84873000      -0.08537854      -0.75580317       0.41367323
O        4.70900000       4.36645000      -9.84891000       0.05449286      -0.45639814       0.48747077
O        1.56865000       6.19863000      -1.88368000       0.42907071      -0.31710481       0.86173130
O        4.66297000       6.34811000      -1.82383000       0.31891342      -0.90363312      -0.08145675
O        1.79892000       6.23298000      -7.09516000      -1.81714882      -1.00618053       0.61137018
O        4.82339000       6.22307000      -7.01478000       0.15017096      -0.26531488      -1.42384399
O        3.19819000       7.49224000      -4.27173000      -0.24360650      -1.10057475      -1.30986212
O        0.06267000       7.11482000      -4.30168000       0.02886421       0.73500989      -1.06078369
O        3.07892000       7.11415000      -9.63403000       1.45492409       1.50684397       0.07510329
O        0.04307000       7.28158000      -9.76173000      -0.53513277      -0.41569878       0.31040643
O        6.15239000       9.20485000      -1.83664000       1.65218750      -0.55619022       0.61385188
O        3.05016000       9.16545000      -1.89000000      -0.31910167       1.71318033       0.98118944
O        0.03113000       8.95201000      -7.04104000      -0.46574823       0.58188823      -0.28354954
O        3.05400000       9.03852000      -6.94713000       0.70819975       0.15497258      -0.84797781
O        1.23456000      10.34015000      -4.66414000       1.25394790      -0.70246261       0.84560618
O        4.63654000      10.17394000      -4.57599000      -0.98103693       1.04551534       0.80069336
O        1.65459000      10.08169000      -9.67973000       0.77430240       0.40150014      -0.92304064
O        4.85845000      10.10457000      -9.67288000      -1.20745205      -0.16127742      -0.34834454
Zn       1.56967000       0.37493000      -0.00603000      -0.00097394       0.98086148      -1.41359536
Zn       4.70901000       0.37493000      -0.00622000      -0.00160574       0.97888813      -1.41583745
Zn       1.56967000       0.37493000      -5.24059000       0.00686975       0.98816046      -1.39990614
Zn       4.70901000       0.37493000      -5.24077000      -0.01024493       0.99549154      -1.40107466
Zn       3.13933000       1.37281000      -2.62340000       0.00550179      -0.18394441       0.67517650
Zn       6.27867000       1.37281000      -2.62359000      -0.00883054      -0.19475953       0.67943544
Zn       3.13933000       1.37281000      -7.85796000       0.00173820      -0.18128189       0.70713773
Zn       6.27867000       1.37281000      -7.85814000       0.00151848      -0.21473796       0.69366185
Zn       0.00000000       3.36856000      -0.00594000       0.02367874      -0.54475405      -0.34033416
Zn       3.13934000       3.36856000      -0.00613000      -0.02145118      -0.56166534      -0.34812877
Zn       0.00000000       3.36856000      -5.24050000      -0.13859026      -0.36937168      -0.23669271
Zn       3.13934000       3.36856000      -5.24068000       0.14515859      -0.47010995      -0.25765618
Zn       1.56967000       4.36645000      -2.62331000       0.01707194      -0.04863100       0.19255988
Zn       4.70900000       4.36645000      -2.62350000      -0.04775657       0.61412619       0.18000511
Zn       1.56967000       4.36645000      -7.85787000       0.10092127       0.02417609       0.36341902
Zn       4.70900000       4.36645000      -7.85805000      -0.03189499      -0.02180186       0.37678471
Zn       1.59240000       6.22976000     -10.27790000      -0.92751365      -0.32432945      -1.19579802
Zn       4.68761000       6.23571000     -10.33175000       0.46078559       0.43143604      -0.33523793
Zn       1.70351000       6.21566000      -5.04029000       0.12177692       1.50220822      -0.08608568
Zn       4.72432000       6.35808000      -5.14789000      -0.28065823       0.11013426       1.67608276
Zn       3.07554000       7.35814000      -2.29742000       0.29763938      -1.65001947      -0.90956934
Zn       0.06764000       7.23354000      -2.36160000      -0.99899165       0.07073189      -0.15595033
Zn       3.25712000       7.20425000      -7.67582000       0.69151492       0.21580208      -0.23996040
Zn       0.13713000       7.13559000      -7.76923000       0.18416879      -0.16455061       0.11555660
Zn       0.12283000       9.20158000     -10.33110000      -0.29602675       0.06058720      -0.33436806
Zn       3.22689000       9.09236000     -10.30684000       0.15217085       0.72618222      -0.22782399
Zn       6.03356000       9.09993000      -5.06376000       1.55613286      -0.89976259      -0.72455152
Zn       2.98872000       9.38760000      -5.08054000      -0.99684741       0.11019389       0.80976767
Zn       1.45768000       9.80236000      -2.84377000       0.07187925       0.47011987      -0.30816287
Zn       4.69691000       9.80398000      -2.73316000      -1.24510905       0.66265712      -0.74361365
Zn       1.60224000       9.79770000      -7.90908000      -0.96870857      -0.11953953       1.11596757
Zn       4.60774000       9.60635000      -7.92803000       0.84164157       0.21109114       0.69971209
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-278.61251399 magmom=9.91e-05 free_energy=-278.61276532 stress="-0.014506247805809952 -0.00027110992281432247 0.002489897691808836 -0.00027110992281432247 0.010034088184343079 0.0014746700203503557 0.002489897691808836 0.0014746700203503557 0.00032817408091840764" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00965518       0.03111910       0.74658897
O        4.70901000       0.37493000      -1.99708000       0.01124546       0.02032152       0.74665783
O        1.56967000       0.37493000      -7.23145000       0.00054447       0.01336594       0.70985674
O        4.70901000       0.37493000      -7.23163000       0.00347056       0.01269836       0.70983954
O        3.13933000       1.37281000      -4.61426000      -0.01334997      -0.16812339       0.11346009
O        6.27867000       1.37281000      -4.61445000       0.01853657      -0.11722811       0.12655213
O        3.13933000       1.37281000      -9.84882000      -0.00515187      -0.05174137       0.08655829
O        6.27867000       1.37281000      -9.84900000       0.01036162      -0.04578301       0.07556913
O        0.00000000       3.36856000      -1.99680000       0.01030111      -0.36570400       0.14586924
O        3.13934000       3.36856000      -1.99698000       0.00962467      -0.61135278       0.16309777
O        0.00000000       3.36856000      -7.23136000       0.08439767      -0.63430142      -0.09602415
O        3.13934000       3.36856000      -7.23154000       0.01584753      -0.59958828      -0.09498806
O        1.56967000       4.36645000      -4.61417000       0.11094991      -0.36797770       0.44495505
O        4.70900000       4.36645000      -4.61435000      -0.10577447       0.28054501       0.29235923
O        1.56967000       4.36645000      -9.84873000      -0.01003038      -0.79271882       0.46823177
O        4.70900000       4.36645000      -9.84891000      -0.00404994      -1.01014863       0.48193895
O        1.68780000       6.14171000      -1.87848000      -0.90386510       0.76010201       0.85698960
O        4.60773000       6.23056000      -1.79245000       1.05398707       0.30585378      -0.67775070
O        1.64763000       6.12092000      -7.00667000       0.68912570       0.79183405      -0.01290791
O        4.80960000       6.15026000      -7.10949000       0.09543723       0.89111481       0.32933138
O        3.28670000       7.37846000      -4.28928000      -1.70071413       0.47813481      -0.19595062
O        6.27845000       7.13961000      -4.43077000       1.56271167       1.04369653       0.95694798
O        3.26551000       7.27503000      -9.59941000      -0.66413750      -1.57901957      -0.30069849
O        0.00323000       7.27571000      -9.74630000       1.15964271      -0.42987775       0.45975757
O        0.10665000       9.23505000      -1.78357000      -2.35939369      -1.18129242      -0.47756475
O        3.04098000       9.38466000      -1.79851000       0.26377334      -0.87415233      -0.35645412
O        6.23807000       8.98904000      -7.02258000       0.35988303       0.60415344      -0.57111444
O        3.14098000       9.15966000      -7.01227000      -1.20204462      -1.20231385       0.82135062
O        1.35919000      10.29711000      -4.56147000      -0.74370234       0.09736782      -1.42211775
O        4.49401000      10.16761000      -4.53103000       1.17601700       0.03368487       0.35427154
O        1.82011000      10.12352000      -9.67617000      -1.86187176       0.15988667       0.41897431
O        4.79863000       9.95312000      -9.71940000       0.35702513       0.59544841      -0.01415124
Zn       1.56967000       0.37493000      -0.00603000       0.00226176       0.97127961      -1.41537351
Zn       4.70901000       0.37493000      -0.00622000      -0.00358634       0.97604043      -1.41808352
Zn       1.56967000       0.37493000      -5.24059000       0.00830189       0.99357613      -1.40608887
Zn       4.70901000       0.37493000      -5.24077000      -0.00992139       1.00464880      -1.40695904
Zn       3.13933000       1.37281000      -2.62340000       0.00514599      -0.15836195       0.66137568
Zn       6.27867000       1.37281000      -2.62359000      -0.00558363      -0.22595573       0.64637346
Zn       3.13933000       1.37281000      -7.85796000       0.00223251      -0.15580108       0.74418419
Zn       6.27867000       1.37281000      -7.85814000       0.00005628      -0.15047393       0.74589158
Zn       0.00000000       3.36856000      -0.00594000      -0.05751654      -0.71950687      -0.35174553
Zn       3.13934000       3.36856000      -0.00613000       0.07951730      -0.64862262      -0.42749764
Zn       0.00000000       3.36856000      -5.24050000      -0.15719306      -0.24148726      -0.29411072
Zn       3.13934000       3.36856000      -5.24068000       0.16971543      -0.40914104      -0.25907327
Zn       1.56967000       4.36645000      -2.62331000       0.07117002      -0.67017240      -0.09878738
Zn       4.70900000       4.36645000      -2.62350000      -0.13586021       0.17397806      -0.06936059
Zn       1.56967000       4.36645000      -7.85787000       0.01118196      -0.55216480       0.40291702
Zn       4.70900000       4.36645000      -7.85805000      -0.02272148      -0.43919396       0.32684652
Zn       1.62095000       6.20153000     -10.24421000       0.37007339       1.22343782      -0.47430484
Zn       4.82880000       6.17880000     -10.34274000      -0.65141064       0.80815684       0.18329203
Zn       1.77230000       6.26498000      -4.97096000      -0.57425252       0.48573503      -0.19455962
Zn       4.68364000       6.42717000      -5.08406000       0.20349343      -1.75535634      -0.82761795
Zn       3.09012000       7.38077000      -2.26558000       0.69155599       0.41663905      -0.67110510
Zn       0.07505000       7.17046000      -2.31242000      -0.79236966      -0.09061507      -0.76050036
Zn       3.24959000       7.19155000      -7.64112000      -0.26209264      -0.33896178       0.07265724
Zn       0.20120000       7.16598000      -7.70333000      -0.90579201      -0.20520164      -0.25590196
Zn       0.11268000       9.15994000     -10.38720000       0.82120556       0.99810968       1.53564054
Zn       3.20762000       9.03701000     -10.30115000       0.24057012       0.96979197      -0.70841299
Zn       6.05459000       9.09241000      -5.09378000       0.11547813       0.51373571       0.38101251
Zn       2.88409000       9.35649000      -5.12869000       0.51079548      -0.36223762       0.58948518
Zn       1.41081000       9.79565000      -2.86319000       1.84077443       0.75466948       0.65815862
Zn       4.68256000       9.90185000      -2.68603000       0.02119846      -0.11941288       0.18522793
Zn       1.57239000       9.82630000      -7.85371000      -1.12052779       0.12336833      -0.54540746
Zn       4.58058000       9.68430000      -7.92165000       2.12495828       0.74149635      -0.83760763
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-278.82323202 magmom=9.28e-05 free_energy=-278.82342922 stress="-0.014786904728500206 -0.0005674105327701459 0.00043739984774592467 -0.0005674105327701459 0.012056998098221158 0.0007118428862296878 0.00043739984774592467 0.0007118428862296878 0.003922697759040974" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00415247       0.02283821       0.73132020
O        4.70901000       0.37493000      -1.99708000       0.00702068       0.03248747       0.73041127
O        1.56967000       0.37493000      -7.23145000       0.00454120       0.01537910       0.72207473
O        4.70901000       0.37493000      -7.23163000      -0.00210754       0.00591816       0.72146035
O        3.13933000       1.37281000      -4.61426000       0.00157435      -0.13949396       0.10734287
O        6.27867000       1.37281000      -4.61445000       0.00335480      -0.11650591       0.11890095
O        3.13933000       1.37281000      -9.84882000       0.00733644      -0.07912308       0.09327903
O        6.27867000       1.37281000      -9.84900000       0.00563238      -0.08343799       0.08182685
O        0.00000000       3.36856000      -1.99680000       0.07479823      -0.41675963       0.09365761
O        3.13934000       3.36856000      -1.99698000      -0.00580289      -0.50227629       0.08870418
O        0.00000000       3.36856000      -7.23136000      -0.00301480      -0.58536800      -0.03167385
O        3.13934000       3.36856000      -7.23154000       0.07771840      -0.50457862      -0.03578940
O        1.56967000       4.36645000      -4.61417000       0.09317410       0.03566090       0.60898469
O        4.70900000       4.36645000      -4.61435000      -0.06619359       0.65014123       0.17136729
O        1.56967000       4.36645000      -9.84873000       0.02874060      -0.89041506       0.56700200
O        4.70900000       4.36645000      -9.84891000       0.00894239      -1.06535772       0.42123082
O        1.65587000       6.22444000      -1.70549000       0.36189628      -0.01439348      -1.12199087
O        4.75573000       6.16900000      -1.88409000      -1.20677052       0.54518072       0.32146246
O        1.59659000       6.13078000      -6.90605000       1.08112630       0.24568219      -0.51103913
O        4.82568000       6.23916000      -7.16632000       0.15853365      -0.18165878       1.17542531
O        3.12141000       7.37400000      -4.35633000       2.13681821       1.53955639       1.22327858
O        0.19150000       7.35917000      -4.38918000      -1.24368594      -1.06948801       0.30623216
O        3.35329000       7.17663000      -9.63408000      -0.59315127      -0.20557638      -0.17141717
O        0.16894000       7.18803000      -9.63004000      -0.52666084       0.74336799       0.02189312
O        6.22590000       9.03701000      -1.85344000       0.11571774       0.54450275      -0.13743217
O        3.05423000       9.47128000      -1.75895000      -0.64799223      -1.13351550      -0.60122570
O        6.21177000       9.15138000      -7.09875000      -0.35821030      -0.72369850       0.84490799
O        3.06915000       9.06325000      -7.00387000       0.47447881       0.13245284      -0.82445696
O        1.33395000      10.27512000      -4.65975000      -0.67374946       0.65013926       0.67829925
O        4.54186000      10.18979000      -4.42940000      -0.09690447      -0.48130581      -1.14418151
O        1.65066000      10.18231000      -9.64867000       0.23464035      -0.52516331      -0.12518183
O        4.77465000       9.92953000      -9.77654000       0.13606791       0.63377384       0.07300013
Zn       1.56967000       0.37493000      -0.00603000      -0.00148654       0.98369556      -1.40650471
Zn       4.70901000       0.37493000      -0.00622000      -0.00022947       0.98344902      -1.40447460
Zn       1.56967000       0.37493000      -5.24059000       0.00422320       0.99167214      -1.41106742
Zn       4.70901000       0.37493000      -5.24077000      -0.00540238       0.99269802      -1.41295715
Zn       3.13933000       1.37281000      -2.62340000      -0.00207960      -0.17838159       0.67209494
Zn       6.27867000       1.37281000      -2.62359000       0.00360413      -0.21848035       0.66477820
Zn       3.13933000       1.37281000      -7.85796000       0.00363207      -0.17509458       0.71122832
Zn       6.27867000       1.37281000      -7.85814000      -0.00198044      -0.14624658       0.71857115
Zn       0.00000000       3.36856000      -0.00594000       0.04481808      -0.66128995      -0.28833083
Zn       3.13934000       3.36856000      -0.00613000      -0.00916973      -0.53224807      -0.34222973
Zn       0.00000000       3.36856000      -5.24050000      -0.01195489      -0.25262559      -0.33849722
Zn       3.13934000       3.36856000      -5.24068000       0.02100498      -0.41929399      -0.28544817
Zn       1.56967000       4.36645000      -2.62331000       0.11434471       0.02253003       0.24157363
Zn       4.70900000       4.36645000      -2.62350000      -0.12875582      -0.42364511      -0.12491410
Zn       1.56967000       4.36645000      -7.85787000      -0.01570488      -0.13389052       0.42394480
Zn       4.70900000       4.36645000      -7.85805000       0.04397906      -0.01211722       0.39438700
Zn       1.67078000       6.23102000     -10.23813000       1.14649240       0.32366975       0.07313343
Zn       4.94682000       6.16658000     -10.34788000      -0.53994557       1.05701332       0.05197396
Zn       1.79805000       6.33524000      -4.91607000      -2.55961089      -1.89736294      -1.15119754
Zn       4.65954000       6.41545000      -5.04356000       1.39525410      -0.60626690      -0.38287763
Zn       3.14190000       7.41140000      -2.27130000       0.34358944      -0.27158097      -0.39944003
Zn       0.03875000       7.10307000      -2.30579000       0.56389524       0.77780971      -1.20683192
Zn       3.23047000       7.16429000      -7.60535000      -0.63150184      -0.05484263      -0.56582277
Zn       0.22015000       7.18894000      -7.64664000      -0.91322254       0.33922064      -0.19979442
Zn       0.14693000       9.16710000     -10.37055000       0.23464179       0.27976740       0.39428569
Zn       3.19076000       9.03321000     -10.32570000      -0.74962524       0.75416529       0.58057943
Zn       6.09084000       9.10941000      -5.11266000      -0.73325633       1.05553532       0.16101820
Zn       2.80784000       9.30208000      -5.14027000       2.15634517       0.05237156       0.71245456
Zn       1.44697000       9.82809000      -2.84940000       0.07873927       0.18283828       0.54298776
Zn       4.66508000      10.00146000      -2.62595000       0.40177549      -0.26851337       0.28807256
Zn       1.48259000       9.86275000      -7.81494000       0.72264689       0.43939554      -0.87733245
Zn       4.64800000       9.80045000      -7.94425000      -0.55877635      -0.06291623      -0.03103618
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-278.40296331 magmom=-0.000223 free_energy=-278.40436665 stress="-0.012589250465987077 -0.0013035859298440712 -0.00029725763303311333 -0.0013035859298440712 0.013758361421472567 0.0011399004493574995 -0.00029725763303311333 0.0011399004493574995 0.006592283586516306" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00906337       0.01732360       0.72140396
O        4.70901000       0.37493000      -1.99708000       0.00868842       0.03056864       0.72053968
O        1.56967000       0.37493000      -7.23145000       0.00113851       0.03118827       0.72457354
O        4.70901000       0.37493000      -7.23163000       0.00188480       0.02044051       0.72435126
O        3.13933000       1.37281000      -4.61426000      -0.00116288      -0.10833531       0.09397739
O        6.27867000       1.37281000      -4.61445000       0.00558942      -0.08826117       0.10369804
O        3.13933000       1.37281000      -9.84882000       0.01199023      -0.10080200       0.10797268
O        6.27867000       1.37281000      -9.84900000       0.00286477      -0.11542561       0.09865479
O        0.00000000       3.36856000      -1.99680000       0.06151068      -0.37595121       0.05521345
O        3.13934000       3.36856000      -1.99698000      -0.04197727      -0.53985720       0.05962582
O        0.00000000       3.36856000      -7.23136000       0.03532377      -0.41008491       0.01003085
O        3.13934000       3.36856000      -7.23154000       0.11342084      -0.43561770      -0.00387984
O        1.56967000       4.36645000      -4.61417000       0.11608214       0.06953706       0.54738952
O        4.70900000       4.36645000      -4.61435000      -0.05577783       0.37192970       0.25750049
O        1.56967000       4.36645000      -9.84873000      -0.07159124      -0.50296912       0.50200923
O        4.70900000       4.36645000      -9.84891000       0.20762317      -0.51227871       0.43619745
O        1.66844000       6.31296000      -1.73605000       0.10638741      -0.79285459      -0.57775532
O        4.68065000       6.20977000      -1.91553000      -0.07874084      -0.38251033       0.80849842
O        1.74529000       6.20076000      -6.90616000      -1.22918924      -0.71484965      -0.07239712
O        4.86327000       6.31041000      -6.98545000      -0.21790228      -0.74871876      -0.24594342
O        3.23278000       7.57866000      -4.23400000      -0.08564711      -1.96967098      -1.04295507
O        0.16880000       7.37822000      -4.29847000      -0.65714779      -0.87555689      -1.02360056
O        3.34942000       7.03009000      -9.68054000       1.05457605       1.74564131       0.64655678
O        0.25203000       7.24027000      -9.52125000      -0.75466611       0.19186039      -0.86586979
O        6.05368000       8.95326000      -1.93569000       1.37265170       1.29563775       1.26202571
O        2.97357000       9.32195000      -1.82754000       0.42993394       0.22076043       0.66039466
O        6.14613000       9.18229000      -7.03263000       0.31839507      -0.48269766      -0.21407308
O        3.04449000       9.00203000      -7.11142000       0.22065024       1.33420355      -0.00400670
O        1.21854000      10.38735000      -4.65332000       1.56796004      -0.31806324       0.97714446
O        4.56813000      10.13379000      -4.50307000      -1.02014379       0.43213910       0.79434163
O        1.53357000      10.18000000      -9.62811000       1.88971839       0.43679075      -0.39159112
O        4.77477000      10.04362000      -9.82424000      -0.50508647      -0.00841243      -0.09255259
Zn       1.56967000       0.37493000      -0.00603000      -0.00347158       0.98840513      -1.40584372
Zn       4.70901000       0.37493000      -0.00622000       0.00018443       0.98657001      -1.40273533
Zn       1.56967000       0.37493000      -5.24059000       0.00577078       0.98532978      -1.40293120
Zn       4.70901000       0.37493000      -5.24077000      -0.00838215       0.98740293      -1.40534100
Zn       3.13933000       1.37281000      -2.62340000      -0.00357890      -0.16359675       0.69317089
Zn       6.27867000       1.37281000      -2.62359000       0.00214456      -0.22178449       0.68097384
Zn       3.13933000       1.37281000      -7.85796000       0.00324088      -0.20018002       0.68047223
Zn       6.27867000       1.37281000      -7.85814000      -0.00026400      -0.19477316       0.67742394
Zn       0.00000000       3.36856000      -0.00594000       0.08628753      -0.57494867      -0.25132971
Zn       3.13934000       3.36856000      -0.00613000      -0.03659231      -0.42498718      -0.33713234
Zn       0.00000000       3.36856000      -5.24050000      -0.04021767      -0.32614924      -0.30590080
Zn       3.13934000       3.36856000      -5.24068000       0.03423952      -0.41958960      -0.27691609
Zn       1.56967000       4.36645000      -2.62331000       0.16719983       0.34087303       0.46850534
Zn       4.70900000       4.36645000      -2.62350000      -0.16504772      -0.14767814       0.08060448
Zn       1.56967000       4.36645000      -7.85787000       0.00741287       0.11955983       0.39644777
Zn       4.70900000       4.36645000      -7.85805000       0.06481424       0.39519640       0.46361978
Zn       1.77022000       6.27838000     -10.23658000      -0.69603054      -0.63871162      -0.69812329
Zn       5.03266000       6.21078000     -10.34983000      -0.39871170       0.60735312      -0.10291957
Zn       1.71553000       6.33422000      -4.90880000       0.00345052       0.24375531      -0.06694785
Zn       4.71054000       6.36501000      -5.02615000       0.41706752       0.40139958       0.42819303
Zn       3.21446000       7.42868000      -2.29991000      -0.17868795      -0.57490791      -0.05603354
Zn       0.02967000       7.07130000      -2.36410000       0.33700854       0.44625094      -0.53286025
Zn       3.18785000       7.13128000      -7.60295000       1.23749132       0.40642475      -1.13539208
Zn       0.18999000       7.22621000      -7.59773000      -0.25638747      -0.00885420       0.38787315
Zn       0.18327000       9.18432000     -10.33235000      -1.58004029      -0.68868765      -1.18374328
Zn       3.14020000       9.07493000     -10.32622000      -0.05061711       0.52661743       0.71365883
Zn       6.08903000       9.17407000      -5.11777000      -0.42059157       0.00493295       0.82261400
Zn       2.83946000       9.25720000      -5.11955000       0.62043928       1.39196482      -0.04709673
Zn       1.48984000       9.87317000      -2.80960000      -1.26188750       0.11270686      -0.75978740
Zn       4.66357000      10.08553000      -2.56093000      -0.35690124      -0.40815536      -1.30843355
Zn       1.42363000       9.91746000      -7.81736000       0.82224892      -0.20284238       0.37439810
Zn       4.69731000       9.91714000      -7.97540000      -1.14988441      -0.46400005       0.03403716
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-278.89032407 magmom=0.0008028 free_energy=-278.89072654 stress="-0.008197548896601651 0.00046815910946539264 -0.0006499965774559879 0.00046815910946539264 0.017394490587488667 -9.129815533506006e-05 -0.0006499965774559879 -9.129815533506006e-05 0.0064254694434747305" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.01179886       0.00911603       0.73036772
O        4.70901000       0.37493000      -1.99708000       0.01235006       0.01607014       0.73105838
O        1.56967000       0.37493000      -7.23145000       0.00370347       0.01475658       0.72277150
O        4.70901000       0.37493000      -7.23163000       0.00142070       0.00808462       0.72245782
O        3.13933000       1.37281000      -4.61426000      -0.00225168      -0.12891286       0.09665083
O        6.27867000       1.37281000      -4.61445000       0.00805977      -0.11399720       0.11147619
O        3.13933000       1.37281000      -9.84882000       0.00078139      -0.10115828       0.10384053
O        6.27867000       1.37281000      -9.84900000       0.01830933      -0.11063226       0.08945210
O        0.00000000       3.36856000      -1.99680000       0.04096658      -0.37114173       0.07130631
O        3.13934000       3.36856000      -1.99698000      -0.03619624      -0.62641455       0.07666475
O        0.00000000       3.36856000      -7.23136000       0.06257501      -0.52716841      -0.01392931
O        3.13934000       3.36856000      -7.23154000       0.06782657      -0.48781751      -0.01750754
O        1.56967000       4.36645000      -4.61417000       0.05959373      -0.00382174       0.44851473
O        4.70900000       4.36645000      -4.61435000      -0.02009928      -0.15405760       0.52649015
O        1.56967000       4.36645000      -9.84873000       0.06543630       0.24197215       0.32259746
O        4.70900000       4.36645000      -9.84891000       0.25982850       0.09624895       0.41174946
O        1.69961000       6.24521000      -1.90285000      -0.39292575      -0.01467071       0.67211000
O        4.59290000       6.16918000      -1.77427000       1.54990251       0.08116675      -0.34043711
O        1.68339000       6.15777000      -6.94397000      -0.22955923       0.44321798      -0.19900216
O        4.85614000       6.22825000      -6.88682000      -0.42510610      -0.11901207      -1.76036019
O        3.34920000       7.43786000      -4.30911000      -1.66755408      -0.36621688      -0.66972995
O        0.00520000       7.22783000      -4.39258000       1.25069910       1.51250256       0.30364402
O        3.47824000       7.22001000      -9.61784000      -0.94246549       0.09116264      -0.23654659
O        0.18717000       7.34658000      -9.56889000       0.98478191      -0.48230530       0.03980117
O        6.16846000       9.14076000      -1.79294000       0.18653821      -0.06929427      -1.00637833
O        2.95717000       9.21695000      -1.78785000       0.53608476       0.81355116      -0.11388742
O        6.13346000       9.11739000      -6.99615000       0.30425785       0.80174403      -0.38609758
O        3.08173000       9.19127000      -7.21814000       0.07283651      -0.28925873       1.27589782
O        1.38548000      10.43726000      -4.48822000      -0.42931795      -0.59355953      -1.76931227
O        4.43688000      10.16262000      -4.43589000       1.27810124       0.54454486       0.43076247
O        1.72694000      10.24002000      -9.67622000      -1.82298212       0.26258215       0.66166252
O        4.70117000      10.17265000      -9.87525000       0.94391387      -0.08052715       0.34395786
Zn       1.56967000       0.37493000      -0.00603000       0.00006097       0.98784812      -1.40780581
Zn       4.70901000       0.37493000      -0.00622000      -0.00204879       0.99416791      -1.40780150
Zn       1.56967000       0.37493000      -5.24059000       0.00422069       0.99419515      -1.40378551
Zn       4.70901000       0.37493000      -5.24077000      -0.00501620       0.99785346      -1.40545486
Zn       3.13933000       1.37281000      -2.62340000      -0.00101909      -0.13285340       0.69305916
Zn       6.27867000       1.37281000      -2.62359000       0.00047499      -0.21172031       0.66942321
Zn       3.13933000       1.37281000      -7.85796000       0.00499349      -0.17352895       0.69662679
Zn       6.27867000       1.37281000      -7.85814000      -0.00125292      -0.15801869       0.70089831
Zn       0.00000000       3.36856000      -0.00594000      -0.05712134      -0.54466433      -0.27352408
Zn       3.13934000       3.36856000      -0.00613000       0.10642363      -0.45292316      -0.37991913
Zn       0.00000000       3.36856000      -5.24050000      -0.04698030      -0.35431957      -0.32240368
Zn       3.13934000       3.36856000      -5.24068000       0.04484590      -0.35643852      -0.28385547
Zn       1.56967000       4.36645000      -2.62331000       0.19680490      -0.06965946       0.27618909
Zn       4.70900000       4.36645000      -2.62350000      -0.18799739      -0.18767693       0.11141056
Zn       1.56967000       4.36645000      -7.85787000      -0.05640600      -0.09607194       0.37781661
Zn       4.70900000       4.36645000      -7.85805000       0.08319541       0.34865275       0.44772308
Zn       1.85103000       6.29739000     -10.26793000      -0.23855381       0.08753073      -0.45013648
Zn       5.09130000       6.28713000     -10.35687000      -0.83957627      -0.34762151       0.26007481
Zn       1.62477000       6.33076000      -4.91386000       1.06272626      -0.06015689      -0.41141571
Zn       4.78300000       6.32590000      -4.98669000      -1.19142868      -0.95260934      -0.27722958
Zn       3.27575000       7.41583000      -2.33693000      -0.48135743      -0.38058353      -0.49235267
Zn       0.04157000       7.07267000      -2.45200000      -0.47031256       0.68013079       0.52366117
Zn       3.20250000       7.12089000      -7.65716000       0.72842408       0.52277401       0.11287005
Zn       0.14049000       7.25958000      -7.53480000      -0.27032275      -0.75407280      -0.41140279
Zn       0.14822000       9.17972000     -10.34660000      -0.38518379       1.14910104       0.49654738
Zn       3.08883000       9.14326000     -10.28780000       1.04245153      -0.21363738       0.10777792
Zn       6.06051000       9.25142000      -5.07531000       0.03452255       0.60697085       0.96244543
Zn       2.91022000       9.27698000      -5.09798000      -0.15363993      -0.00720115      -0.66868850
Zn       1.47296000       9.91836000      -2.79046000      -0.29305536      -0.55930242       1.74570168
Zn       4.64666000      10.14051000      -2.55811000      -0.22051700      -1.00018059       0.06701941
Zn       1.41274000       9.96456000      -7.81384000       0.29714421      -0.14158219      -0.67727681
Zn       4.68414000      10.00711000      -8.00758000      -0.43220960      -0.51115558      -0.35623738
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.28635297 magmom=1.6e-06 free_energy=-279.28683761 stress="-0.009628342343615853 1.2868269161052534e-05 0.0011430375566743509 1.2868269161052534e-05 0.018841233730477865 0.0006811007387282431 0.0011430375566743509 0.0006811007387282431 0.006688670906113374" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00124954       0.03043920       0.71856113
O        4.70901000       0.37493000      -1.99708000       0.00458901       0.02809077       0.72061016
O        1.56967000       0.37493000      -7.23145000       0.00431417       0.00104244       0.74045338
O        4.70901000       0.37493000      -7.23163000      -0.00324653       0.00778595       0.73900773
O        3.13933000       1.37281000      -4.61426000       0.01274243      -0.06537893       0.11227246
O        6.27867000       1.37281000      -4.61445000      -0.01043020      -0.09878688       0.11929606
O        3.13933000       1.37281000      -9.84882000       0.00195550      -0.11673999       0.09066924
O        6.27867000       1.37281000      -9.84900000       0.01786316      -0.11518527       0.08230846
O        0.00000000       3.36856000      -1.99680000       0.02417270      -0.46698765      -0.01006952
O        3.13934000       3.36856000      -1.99698000       0.07715048      -0.49783388      -0.01678901
O        0.00000000       3.36856000      -7.23136000       0.03713983      -0.65891112       0.07225588
O        3.13934000       3.36856000      -7.23154000      -0.00143137      -0.60408574       0.07167706
O        1.56967000       4.36645000      -4.61417000      -0.10645616      -0.13477503       0.38403453
O        4.70900000       4.36645000      -4.61435000       0.07460770      -0.37522177       0.56701847
O        1.56967000       4.36645000      -9.84873000       0.24669186       0.42295241       0.17224113
O        4.70900000       4.36645000      -9.84891000       0.18016522       0.39031611       0.18449763
O        1.66737000       6.19493000      -1.92799000       0.41945437       0.95726121       0.57692319
O        4.79292000       6.16117000      -1.73916000      -0.47175580       0.70590121      -1.25780754
O        1.56285000       6.17946000      -7.00838000       1.08814539       0.32502807      -0.14012555
O        4.77141000       6.13853000      -7.09610000       0.25818429       0.75551344       0.72415153
O        3.15830000       7.21998000      -4.51085000       1.09122119       1.33740931       1.07685381
O        0.04094000       7.35769000      -4.45885000      -0.51394993       0.39044883       0.24910320
O        3.45472000       7.42523000      -9.60724000      -0.30890775      -1.34684112      -0.75811967
O        0.29886000       7.35333000      -9.62984000       0.19113889      -0.25173165       0.12356162
O        0.02556000       9.30641000      -1.81031000      -1.79632956      -1.12592891       0.11505151
O        3.06454000       9.26384000      -1.76343000      -0.03749232      -0.39667946      -0.37483613
O        6.17649000       9.19418000      -7.03376000      -0.49883713       0.05539418       0.40565376
O        3.13042000       9.33786000      -7.07653000       0.00775454      -0.62376652      -0.10828814
O        1.48201000      10.34504000      -4.57987000      -0.82324531      -0.38514283       0.68861052
O        4.50907000      10.29340000      -4.33187000       0.08452932      -0.01072516      -1.23142099
O        1.62496000      10.34037000      -9.63003000      -0.19448081      -0.30816306      -0.63463074
O        4.78687000      10.27388000      -9.87170000      -0.24995746      -0.15316394      -0.15259165
Zn       1.56967000       0.37493000      -0.00603000       0.00002801       0.99157015      -1.39484066
Zn       4.70901000       0.37493000      -0.00622000      -0.00381789       0.99681331      -1.39656233
Zn       1.56967000       0.37493000      -5.24059000      -0.00541863       0.98469547      -1.43084818
Zn       4.70901000       0.37493000      -5.24077000       0.00375585       0.97765451      -1.42849639
Zn       3.13933000       1.37281000      -2.62340000      -0.00099114      -0.18920077       0.69899011
Zn       6.27867000       1.37281000      -2.62359000       0.00236621      -0.21045235       0.68665830
Zn       3.13933000       1.37281000      -7.85796000       0.00003713      -0.14970442       0.70244163
Zn       6.27867000       1.37281000      -7.85814000      -0.00116096      -0.12587772       0.71386421
Zn       0.00000000       3.36856000      -0.00594000      -0.06977183      -0.45497743      -0.24576402
Zn       3.13934000       3.36856000      -0.00613000       0.10528951      -0.44896329      -0.27361458
Zn       0.00000000       3.36856000      -5.24050000       0.13916850      -0.52041887      -0.43079097
Zn       3.13934000       3.36856000      -5.24068000      -0.12764311      -0.45315281      -0.40906510
Zn       1.56967000       4.36645000      -2.62331000       0.10513134      -0.41405303       0.13874789
Zn       4.70900000       4.36645000      -2.62350000      -0.11821667      -0.41913923       0.32617417
Zn       1.56967000       4.36645000      -7.85787000      -0.08058286       0.04686573       0.32551658
Zn       4.70900000       4.36645000      -7.85805000       0.05096662      -0.44178752      -0.03038056
Zn       1.90702000       6.31457000     -10.32358000      -0.39183045      -0.01252961      -0.12681285
Zn       5.10352000       6.34483000     -10.34191000      -0.62544885      -0.32816042       1.12850300
Zn       1.59084000       6.32177000      -4.94333000      -0.12735565      -0.87275691      -1.11463249
Zn       4.80034000       6.24994000      -4.96576000      -0.49467124       0.29686627      -1.17374554
Zn       3.30675000       7.38070000      -2.39496000      -0.56062751      -0.44164881      -0.51989983
Zn       0.03329000       7.10987000      -2.50978000       0.40795004       0.87027889       0.30100883
Zn       3.25561000       7.14148000      -7.70612000      -0.83982135       0.57028490       0.74083066
Zn       0.07784000       7.25885000      -7.49614000      -0.36896659       0.30866587      -0.83057793
Zn       0.08863000       9.22679000     -10.34011000       0.20725577       0.72351707       0.57872503
Zn       3.08644000       9.21086000     -10.24113000       0.27357184       1.37040965       0.02201937
Zn       6.03850000       9.35262000      -4.98971000       0.73082949       0.42591441      -0.56447523
Zn       2.97883000       9.30394000      -5.11093000       0.57166793      -0.11032118      -0.14844797
Zn       1.44264000       9.94343000      -2.71608000       1.50917811       0.63197334      -1.13857059
Zn       4.62027000      10.14053000      -2.54596000       0.41390660      -0.55137527       1.40548739
Zn       1.42357000       9.99868000      -7.83641000       0.55546560      -0.20670244       0.31054211
Zn       4.64604000      10.06292000      -8.05095000      -0.06429397      -0.51582172       0.52788239
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.39931027 magmom=-7.31e-05 free_energy=-279.40164207 stress="-0.012020999576428224 -0.001327410575332245 0.0006719471286894963 -0.001327410575332245 0.020499753369013836 0.0009623074385083426 0.0006719471286894963 0.0009623074385083426 0.010225100764371359" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00146047       0.02908373       0.69970470
O        4.70901000       0.37493000      -1.99708000       0.00134770       0.03364914       0.69947006
O        1.56967000       0.37493000      -7.23145000       0.00060897       0.01245324       0.74774023
O        4.70901000       0.37493000      -7.23163000       0.00129245       0.02427026       0.74791383
O        3.13933000       1.37281000      -4.61426000       0.00884561      -0.02776702       0.10375123
O        6.27867000       1.37281000      -4.61445000      -0.00664856      -0.03346148       0.10513392
O        3.13933000       1.37281000      -9.84882000       0.01318415      -0.15096295       0.09955419
O        6.27867000       1.37281000      -9.84900000       0.00565301      -0.14250850       0.10048294
O        0.00000000       3.36856000      -1.99680000       0.06906913      -0.40663734      -0.08601034
O        3.13934000       3.36856000      -1.99698000       0.07411778      -0.39217724      -0.09750548
O        0.00000000       3.36856000      -7.23136000       0.04445817      -0.49657865       0.15200717
O        3.13934000       3.36856000      -7.23154000       0.02662022      -0.52487357       0.15403621
O        1.56967000       4.36645000      -4.61417000      -0.13063447      -0.08142821       0.35946941
O        4.70900000       4.36645000      -4.61435000       0.08221318      -0.75971075       0.41902559
O        1.56967000       4.36645000      -9.84873000       0.23751861       0.19653216       0.16777519
O        4.70900000       4.36645000      -9.84891000       0.19510695       0.49018111       0.09091251
O        1.70608000       6.31517000      -1.85276000      -0.16243139      -0.47105019      -0.73801223
O        4.86463000       6.26079000      -1.90811000      -1.04326747      -0.74649238       0.82016742
O        1.65106000       6.27313000      -7.09003000      -0.16150887      -0.24890069       0.28054569
O        4.75185000       6.18990000      -7.15964000       0.40399827      -0.11027690       1.01501093
O        3.15512000       7.28257000      -4.48902000       0.57064851       0.16676574       0.08841122
O        0.03703000       7.53843000      -4.46525000      -0.30845996      -1.79985959      -0.55670315
O        3.37804000       7.37057000      -9.73263000       0.89789186       0.21085696       0.47234116
O        0.41273000       7.31877000      -9.64510000      -1.37302639       0.41040072       0.28775298
O        6.15668000       9.24551000      -1.85553000       1.16391818      -0.55427774       0.44871444
O        3.11529000       9.23870000      -1.79968000      -1.27027251      -0.24915795       0.40367605
O        6.13517000       9.28995000      -7.01030000       0.05261414      -0.28551383      -0.37701697
O        3.16545000       9.33696000      -7.01327000      -0.44069209      -0.44402190      -1.56175710
O        1.44061000      10.20346000      -4.56713000       0.99290621       0.55983622       0.83989207
O        4.58004000      10.42886000      -4.40096000      -1.09424171       0.07360901       0.80903571
O        1.47771000      10.38884000      -9.67688000       1.33744778      -0.20157927       0.03388995
O        4.79936000      10.34509000      -9.88028000      -1.06669559       0.09091206       0.13115564
Zn       1.56967000       0.37493000      -0.00603000      -0.00012209       0.99407176      -1.38734625
Zn       4.70901000       0.37493000      -0.00622000      -0.00283468       0.99201862      -1.38612447
Zn       1.56967000       0.37493000      -5.24059000      -0.00505451       0.96376708      -1.43122974
Zn       4.70901000       0.37493000      -5.24077000       0.00427715       0.95963809      -1.42955677
Zn       3.13933000       1.37281000      -2.62340000      -0.00083384      -0.21973845       0.71747828
Zn       6.27867000       1.37281000      -2.62359000       0.00439156      -0.21758933       0.71220486
Zn       3.13933000       1.37281000      -7.85796000      -0.00163778      -0.17767995       0.66733689
Zn       6.27867000       1.37281000      -7.85814000       0.00241947      -0.18184987       0.66860210
Zn       0.00000000       3.36856000      -0.00594000       0.03042279      -0.33849546      -0.20045924
Zn       3.13934000       3.36856000      -0.00613000       0.00089245      -0.36330985      -0.19728232
Zn       0.00000000       3.36856000      -5.24050000       0.10030208      -0.66809253      -0.42073333
Zn       3.13934000       3.36856000      -5.24068000      -0.09237075      -0.58154122      -0.44134163
Zn       1.56967000       4.36645000      -2.62331000       0.09064402       0.39170533       0.52657176
Zn       4.70900000       4.36645000      -2.62350000      -0.02894631       0.06219857       0.58595519
Zn       1.56967000       4.36645000      -7.85787000      -0.02375458       0.38827899       0.14038008
Zn       4.70900000       4.36645000      -7.85805000       0.01113340      -0.33530247      -0.08351012
Zn       1.93402000       6.32445000     -10.38091000      -0.82661207      -0.64802503      -0.02237979
Zn       5.08050000       6.37700000     -10.28107000      -0.29318049      -0.15695482      -0.28098656
Zn       1.56039000       6.27910000      -5.02412000       0.03664429       0.78089142      -0.55359154
Zn       4.78211000       6.19739000      -5.00948000      -0.13598877       1.90165011      -0.63370724
Zn       3.30448000       7.32815000      -2.47417000      -0.39038122       0.17421314      -0.22351948
Zn       0.05316000       7.19373000      -2.54638000       1.19900387       1.19888596       0.07595029
Zn       3.26001000       7.19378000      -7.71614000      -0.91622947       1.08190076      -0.18501672
Zn       0.01074000       7.27064000      -7.50599000       0.78453488       0.89287822      -0.78449398
Zn       0.04734000       9.29911000     -10.30723000       0.19983081      -0.71019567      -0.48142862
Zn       3.10482000       9.32732000     -10.20308000      -0.20527358       0.56052716      -0.60464620
Zn       6.05350000       9.45834000      -4.94387000       0.06228209      -0.32336770      -1.15211468
Zn       3.06309000       9.32219000      -5.12187000       0.35580094       0.19879180       0.97084691
Zn       1.47714000       9.98265000      -2.68474000       0.35622803      -0.42486284      -0.12020296
Zn       4.61789000      10.11469000      -2.48643000       0.04328921       0.45922828      -1.22177715
Zn       1.46003000      10.01470000      -7.84301000       0.14628349      -0.42822701       0.47998632
Zn       4.60976000      10.08290000      -8.06253000       0.37179727      -0.39672727       0.83557095
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.48604247 magmom=0.0004241 free_energy=-279.48629013 stress="-0.010256975283907475 -0.0009671489896203085 -0.0008317093650602844 -0.0009671489896203085 0.0219225938601338 0.0006064838965848927 -0.0008317093650602844 0.0006064838965848927 0.009491030484770884" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00000168      -0.00209450       0.71605820
O        4.70901000       0.37493000      -1.99708000       0.00291296       0.01041868       0.71351682
O        1.56967000       0.37493000      -7.23145000      -0.00002834       0.00988438       0.73716323
O        4.70901000       0.37493000      -7.23163000       0.00317148       0.01703968       0.73702773
O        3.13933000       1.37281000      -4.61426000      -0.00331422      -0.08556621       0.09185103
O        6.27867000       1.37281000      -4.61445000       0.00612776      -0.09549675       0.09007757
O        3.13933000       1.37281000      -9.84882000       0.00694446      -0.15460175       0.11330186
O        6.27867000       1.37281000      -9.84900000       0.01094213      -0.15383589       0.11514517
O        0.00000000       3.36856000      -1.99680000       0.13810018      -0.47055672      -0.02675482
O        3.13934000       3.36856000      -1.99698000      -0.05120558      -0.50327801      -0.02133380
O        0.00000000       3.36856000      -7.23136000       0.10064254      -0.42205059       0.09219671
O        3.13934000       3.36856000      -7.23154000       0.01252352      -0.43357306       0.08961415
O        1.56967000       4.36645000      -4.61417000      -0.00048394       0.17138667       0.26397166
O        4.70900000       4.36645000      -4.61435000      -0.00999398      -0.44388652       0.27973511
O        1.56967000       4.36645000      -9.84873000       0.17885479       0.38168128       0.14853908
O        4.70900000       4.36645000      -9.84891000       0.21856373       0.40969673       0.27994904
O        1.70230000       6.34531000      -1.91353000      -0.61811468      -0.84212802      -0.26943908
O        4.76667000       6.23961000      -1.92848000       0.94202469       0.00339194       0.53922551
O        1.70577000       6.30874000      -7.10947000      -0.83452640      -0.37598045       0.01355330
O        4.79650000       6.23816000      -7.01938000      -0.55991114      -0.22282998      -1.00663765
O        3.30888000       7.42774000      -4.45704000      -1.04020022      -0.22374228      -1.09559203
O        6.24694000       7.38563000      -4.57564000       0.77434679       0.35174301       0.25882117
O        3.44283000       7.33309000      -9.76168000      -0.88351973       0.65492760       0.66872130
O        0.27367000       7.36750000      -9.60115000       0.33954627       0.32869863       0.04519757
O        6.16067000       9.08622000      -1.80144000       0.17211356       1.37278194      -0.10767603
O        2.95868000       9.17579000      -1.75960000       1.16382548       0.29431674       0.29441134
O        6.10528000       9.33044000      -7.04245000       0.39891966       0.16805298       0.22053490
O        3.10721000       9.23042000      -7.21368000       0.08626520       0.00551147       1.36681290
O        1.53669000      10.17807000      -4.43141000      -0.52621890       0.45956029      -1.49519528
O        4.47596000      10.55864000      -4.33491000       0.96076050      -0.44932257       0.16209745
O        1.56629000      10.38867000      -9.72199000      -0.99105740       0.14829469       0.91353293
O        4.64814000      10.43649000      -9.86636000       1.55790159       0.25457843       0.23423308
Zn       1.56967000       0.37493000      -0.00603000      -0.00107441       1.00012580      -1.40406335
Zn       4.70901000       0.37493000      -0.00622000      -0.00076662       1.00334381      -1.40068177
Zn       1.56967000       0.37493000      -5.24059000       0.00017559       0.98527073      -1.40781959
Zn       4.70901000       0.37493000      -5.24077000      -0.00015014       0.98984344      -1.40806690
Zn       3.13933000       1.37281000      -2.62340000      -0.00360804      -0.16397961       0.71712410
Zn       6.27867000       1.37281000      -2.62359000       0.00627202      -0.16915351       0.71492867
Zn       3.13933000       1.37281000      -7.85796000       0.00050147      -0.18544361       0.66246315
Zn       6.27867000       1.37281000      -7.85814000       0.00280953      -0.19495742       0.65912211
Zn       0.00000000       3.36856000      -0.00594000      -0.04430669      -0.33743920      -0.27135377
Zn       3.13934000       3.36856000      -0.00613000       0.07856886      -0.37362877      -0.27117361
Zn       0.00000000       3.36856000      -5.24050000      -0.06355101      -0.55522460      -0.31221811
Zn       3.13934000       3.36856000      -5.24068000       0.05869292      -0.49765429      -0.32713754
Zn       1.56967000       4.36645000      -2.62331000       0.03886218       0.40613586       0.43714822
Zn       4.70900000       4.36645000      -2.62350000       0.01543844       0.32026503       0.43728713
Zn       1.56967000       4.36645000      -7.85787000       0.02508031       0.42407412       0.14050430
Zn       4.70900000       4.36645000      -7.85805000      -0.00279793       0.22302195       0.12724361
Zn       1.91471000       6.30518000     -10.43382000      -0.64342781       0.18015840       0.40882323
Zn       5.03995000       6.39231000     -10.23748000      -0.21510859      -0.84254367      -1.18824719
Zn       1.52695000       6.26899000      -5.13610000       0.59908627       0.85223962       0.12324359
Zn       4.75480000       6.24193000      -5.08653000      -0.33424726       0.41874365       0.28204525
Zn       3.27955000       7.28655000      -2.55817000      -0.01589749       0.41716285       0.60033585
Zn       0.12505000       7.32660000      -2.57443000      -0.51828975      -0.85720145      -0.02192941
Zn       3.22063000       7.29680000      -7.73318000       0.37512550      -0.22847005      -0.42924998
Zn       6.26587000       7.32872000      -7.56164000       0.88645974       0.21556087      -0.53078871
Zn       0.01818000       9.33952000     -10.29503000      -0.06832822      -0.04773295       0.00808693
Zn       3.10961000       9.46454000     -10.20357000      -0.34402353      -1.43746934      -1.28397010
Zn       6.07622000       9.54493000      -4.95997000      -0.09669357      -0.21647178      -0.51425662
Zn       3.16260000       9.34438000      -5.09110000      -0.19545504      -0.28302124      -0.27151083
Zn       1.53840000      10.00132000      -2.65830000      -0.53327511      -0.55108671       1.30484938
Zn       4.61803000      10.09995000      -2.47855000      -0.38666801      -0.71162479      -0.15088771
Zn       1.49959000      10.00713000      -7.82624000      -0.89426651       0.01328361      -0.60565892
Zn       4.59830000      10.08078000      -8.03182000       0.71894844       0.04085136       0.01314845
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.52011018 magmom=9.17e-05 free_energy=-279.52135857 stress="-0.0055468028959020504 0.0010231314567438234 -0.00042882698516530496 0.0010231314567438234 0.02251075012690636 0.0005665591097857568 -0.00042882698516530496 0.0005665591097857568 0.008130713087983665" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00646638       0.00221530       0.73361683
O        4.70901000       0.37493000      -1.99708000      -0.00340064       0.00303109       0.73299367
O        1.56967000       0.37493000      -7.23145000       0.00159699       0.00458683       0.71958369
O        4.70901000       0.37493000      -7.23163000       0.00016075       0.00934039       0.71915836
O        3.13933000       1.37281000      -4.61426000       0.00334752      -0.13177178       0.10412787
O        6.27867000       1.37281000      -4.61445000      -0.00120062      -0.14247329       0.09767771
O        3.13933000       1.37281000      -9.84882000       0.00335950      -0.09984308       0.10233765
O        6.27867000       1.37281000      -9.84900000       0.01396037      -0.10670977       0.10797878
O        0.00000000       3.36856000      -1.99680000       0.07159345      -0.57587417       0.05359458
O        3.13934000       3.36856000      -1.99698000      -0.00365869      -0.48234230       0.05938936
O        0.00000000       3.36856000      -7.23136000       0.04635390      -0.49654548       0.00831384
O        3.13934000       3.36856000      -7.23154000      -0.01389006      -0.45604999      -0.00099431
O        1.56967000       4.36645000      -4.61417000       0.10492615       0.30740255       0.05228347
O        4.70900000       4.36645000      -4.61435000      -0.08399349       0.22851864       0.23515535
O        1.56967000       4.36645000      -9.84873000       0.15095970       0.62542392       0.00563942
O        4.70900000       4.36645000      -9.84891000       0.16560377       0.47370856       0.25301251
O        1.59541000       6.21923000      -2.03253000       0.75525347       0.89541534       0.81028856
O        4.82306000       6.22802000      -1.83092000      -0.12713676       0.83750873      -0.45561223
O        1.59483000       6.27249000      -7.14763000       0.22364465       0.18588134      -0.76744355
O        4.73705000       6.24471000      -7.08857000      -0.02573585       0.31923682      -0.85314051
O        3.24335000       7.49588000      -4.60940000      -0.59590930      -1.01540099       0.82143287
O        0.03928000       7.28748000      -4.62101000      -0.42346269       1.28003102       0.99424892
O        3.35979000       7.42990000      -9.67458000      -0.57422166      -0.18135037      -1.14213188
O        0.16553000       7.48487000      -9.56899000       0.41007994      -0.38890707      -1.04760231
O        6.24043000       9.19356000      -1.77044000      -0.16723951       0.53182504      -0.47663231
O        3.01961000       9.16666000      -1.67499000       0.66818269      -0.12233958      -0.96772517
O        6.14917000       9.39206000      -7.02596000      -0.29447470      -0.23300495       0.55592842
O        3.07049000       9.16799000      -7.14869000       0.75205695       1.39383949       1.05730215
O        1.56377000      10.25685000      -4.50970000      -0.09310372      -0.12655546       0.94514944
O        4.54512000      10.59562000      -4.23927000       0.54310013      -0.46160992      -0.83405396
O        1.51122000      10.41500000      -9.60305000       0.16445977       0.09965403      -0.93115540
O        4.74801000      10.55860000      -9.80647000      -0.33956845      -0.51516396       0.07028493
Zn       1.56967000       0.37493000      -0.00603000      -0.00380137       0.99255689      -1.41225851
Zn       4.70901000       0.37493000      -0.00622000       0.00211706       0.99684195      -1.41144742
Zn       1.56967000       0.37493000      -5.24059000       0.00150817       1.00145681      -1.39914881
Zn       4.70901000       0.37493000      -5.24077000      -0.00133896       1.00057690      -1.39880479
Zn       3.13933000       1.37281000      -2.62340000      -0.00173028      -0.16694276       0.68138592
Zn       6.27867000       1.37281000      -2.62359000       0.00356566      -0.13604379       0.69465591
Zn       3.13933000       1.37281000      -7.85796000       0.00097647      -0.17076358       0.69637283
Zn       6.27867000       1.37281000      -7.85814000      -0.00048965      -0.16971512       0.69428083
Zn       0.00000000       3.36856000      -0.00594000      -0.07610607      -0.44059596      -0.35929835
Zn       3.13934000       3.36856000      -0.00613000       0.11015202      -0.47801063      -0.31822677
Zn       0.00000000       3.36856000      -5.24050000       0.00353677      -0.40473271      -0.26203800
Zn       3.13934000       3.36856000      -5.24068000      -0.01055015      -0.40584008      -0.26199151
Zn       1.56967000       4.36645000      -2.62331000      -0.09535517      -0.39995253      -0.08347104
Zn       4.70900000       4.36645000      -2.62350000       0.11206992       0.29278113       0.29258659
Zn       1.56967000       4.36645000      -7.85787000      -0.01336577       0.29443213       0.23093366
Zn       4.70900000       4.36645000      -7.85805000      -0.00309048       0.24414002       0.23716556
Zn       1.85611000       6.29153000     -10.46586000      -0.33067360       0.50961113       0.37567226
Zn       4.98297000       6.36653000     -10.25649000      -0.47256223      -0.15130456      -0.57249264
Zn       1.53063000       6.30459000      -5.24192000       0.87549962      -0.23011518       0.53135490
Zn       4.70944000       6.31693000      -5.15179000       0.08900850      -0.42942367       0.12369711
Zn       3.25329000       7.26296000      -2.61451000       0.22923294      -0.39284439       0.38649671
Zn       0.17295000       7.41993000      -2.60469000      -0.99683366      -0.99147332      -0.22462503
Zn       3.19354000       7.38073000      -7.77102000      -0.09636177      -1.64254152       0.40079675
Zn       0.01235000       7.40021000      -7.64328000      -0.05236749      -0.44609295       0.44990288
Zn       6.26396000       9.37325000     -10.28352000       0.03437135       0.11097731       0.35804540
Zn       3.10108000       9.53818000     -10.26496000       0.22928995      -0.21189555       0.62593395
Zn       6.09449000       9.61810000      -5.00991000       0.39094707      -0.14678913      -0.19505456
Zn       3.25098000       9.35963000      -5.07194000      -0.78717871       0.73250861      -0.39984130
Zn       1.57229000       9.99082000      -2.58487000      -0.36979213       0.08869715      -1.24999886
Zn       4.59825000      10.05051000      -2.48178000       0.14654293      -0.47262345       0.55873394
Zn       1.49585000       9.99761000      -7.83317000      -0.18432888       0.04888679       0.53337476
Zn       4.62253000      10.07660000      -7.99601000      -0.07100203      -0.08744284      -0.08569912
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.09181383 magmom=-0.0001603 free_energy=-279.09208691 stress="-0.008301265901233153 -0.0005146244610586693 0.0012084528477473587 -0.0005146244610586693 0.025931510758941664 0.0018792834016617803 0.0012084528477473587 0.0018792834016617803 0.006732290710005598" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00740085       0.02698024       0.72874443
O        4.70901000       0.37493000      -1.99708000      -0.00423476       0.02241586       0.73031462
O        1.56967000       0.37493000      -7.23145000       0.00241395       0.02809760       0.72012674
O        4.70901000       0.37493000      -7.23163000      -0.00187694       0.02635382       0.72063479
O        3.13933000       1.37281000      -4.61426000       0.00767655      -0.13611989       0.10550103
O        6.27867000       1.37281000      -4.61445000      -0.00708838      -0.12633050       0.10094342
O        3.13933000       1.37281000      -9.84882000       0.00780293      -0.08994677       0.10520928
O        6.27867000       1.37281000      -9.84900000       0.00296790      -0.10036463       0.10878542
O        0.00000000       3.36856000      -1.99680000      -0.01065564      -0.47284034       0.02626877
O        3.13934000       3.36856000      -1.99698000       0.10289068      -0.35808017       0.02995135
O        0.00000000       3.36856000      -7.23136000      -0.04436428      -0.41098426       0.02465223
O        3.13934000       3.36856000      -7.23154000      -0.00445107      -0.38118094       0.02054598
O        1.56967000       4.36645000      -4.61417000       0.01196228       0.48716669      -0.16796590
O        4.70900000       4.36645000      -4.61435000      -0.05130281       0.76615168      -0.00082230
O        1.56967000       4.36645000      -9.84873000       0.09364344       0.44824613      -0.05418407
O        4.70900000       4.36645000      -9.84891000       0.06831930       0.39307484       0.09644886
O        1.62262000       6.24776000      -1.99454000       0.23074974       0.42374935       0.22254467
O        4.87689000       6.38003000      -1.82807000      -0.38174869      -0.29256209      -0.90364676
O        1.51270000       6.27303000      -7.31851000       0.60703810       0.33657835       0.70266555
O        4.67311000       6.31306000      -7.35128000       0.69467864       0.03436042       1.21082917
O        3.04559000       7.37491000      -4.63303000       1.10286869       0.16462753       0.45563837
O        0.05675000       7.43822000      -4.50780000      -0.78074317      -0.39798751      -1.60115473
O        3.12896000       7.51568000      -9.77496000       0.80455783      -0.13117502       0.15371198
O        0.14048000       7.52218000      -9.73008000      -0.30344612      -0.81826321       0.02815651
O        0.00726000       9.44124000      -1.80568000      -0.17495588      -1.07967881       0.74150628
O        3.20549000       9.12016000      -1.74403000      -2.05779329      -0.52338858       0.26617070
O        6.16009000       9.40103000      -6.92860000       0.22700716      -0.71302309      -1.26561762
O        3.17868000       9.35469000      -6.90521000      -0.56965063      -0.33809974      -2.39070945
O        1.57586000      10.32416000      -4.43677000       0.78815478      -0.36156513       0.33571692
O        4.72649000      10.53246000      -4.27703000      -1.30529229      -0.00311010       0.39457441
O        1.46412000      10.47140000      -9.61987000       1.02924544      -0.26213512       0.00465283
O        4.81005000      10.59725000      -9.72029000      -1.25014115      -0.44558488      -0.18195515
Zn       1.56967000       0.37493000      -0.00603000      -0.00357903       0.98819543      -1.40809490
Zn       4.70901000       0.37493000      -0.00622000       0.00203341       0.98585020      -1.40952440
Zn       1.56967000       0.37493000      -5.24059000      -0.00131461       0.99450373      -1.39835401
Zn       4.70901000       0.37493000      -5.24077000       0.00108098       0.98984515      -1.39758126
Zn       3.13933000       1.37281000      -2.62340000       0.00299710      -0.20954058       0.67364270
Zn       6.27867000       1.37281000      -2.62359000      -0.00031384      -0.17442551       0.68524701
Zn       3.13933000       1.37281000      -7.85796000      -0.00007171      -0.20944036       0.68496007
Zn       6.27867000       1.37281000      -7.85814000      -0.00187329      -0.20009801       0.68627425
Zn       0.00000000       3.36856000      -0.00594000       0.02584293      -0.42659851      -0.30903626
Zn       3.13934000       3.36856000      -0.00613000       0.00053150      -0.44571441      -0.26637764
Zn       0.00000000       3.36856000      -5.24050000       0.06827538      -0.39151772      -0.22390594
Zn       3.13934000       3.36856000      -5.24068000      -0.06686922      -0.42645959      -0.22105066
Zn       1.56967000       4.36645000      -2.62331000      -0.11515663       0.07332740      -0.03662904
Zn       4.70900000       4.36645000      -2.62350000       0.18567944       0.63927721       0.35449547
Zn       1.56967000       4.36645000      -7.85787000      -0.03674912      -0.04080519      -0.03130607
Zn       4.70900000       4.36645000      -7.85805000       0.01504403       0.11307912       0.12972534
Zn       1.76933000       6.30627000      -0.00973000      -0.59163222       0.39053569       0.31475408
Zn       4.89535000       6.32764000     -10.31435000      -0.38017091       0.69423312      -0.04731351
Zn       1.57490000       6.33796000      -5.32812000      -0.78143499      -0.32961464       0.40670296
Zn       4.66439000       6.37812000      -5.21260000       0.72463749      -0.09217036      -0.10663466
Zn       3.23737000       7.21944000      -2.64997000       0.24735109      -0.17331196       0.52855493
Zn       0.16862000       7.46171000      -2.64297000      -0.56177029      -0.44586762       1.24131505
Zn       3.15812000       7.39417000      -7.79755000      -0.58919822       0.22104450      -0.31323763
Zn       0.03878000       7.45620000      -7.71822000      -0.57729387      -0.14711686      -0.37380554
Zn       6.23118000       9.41438000     -10.25813000       0.27264313      -0.03460716      -0.53733830
Zn       3.10168000       9.59349000     -10.30886000       0.04389758      -0.07620226       0.62520609
Zn       6.14155000       9.68524000      -5.07155000       1.50519990      -0.53070638       0.80811856
Zn       3.30233000       9.41099000      -5.06178000      -0.98046558       0.69487174       1.62182675
Zn       1.59161000       9.98349000      -2.56757000       0.78511940       0.34932622      -1.16339185
Zn       4.59154000       9.97621000      -2.47083000       1.51835079       1.19451066      -1.34484498
Zn       1.47923000       9.99071000      -7.81834000       0.71416399       0.14561031       0.18852514
Zn       4.64781000      10.06858000      -7.96030000      -0.26658778       0.16460493       0.17083992
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.01553265 magmom=0.0001166 free_energy=-279.01566092 stress="-0.013444270382153364 -0.000990515152572622 0.00016537807165585626 -0.000990515152572622 0.02647183985172779 0.0021151091870931886 0.00016537807165585626 0.0021151091870931886 0.006265314572489361" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00577095       0.03050690       0.72872877
O        4.70901000       0.37493000      -1.99708000      -0.00143492       0.03559432       0.72960672
O        1.56967000       0.37493000      -7.23145000       0.00301110       0.03395880       0.71350511
O        4.70901000       0.37493000      -7.23163000      -0.00173393       0.03891048       0.71280329
O        3.13933000       1.37281000      -4.61426000      -0.00285637      -0.16646576       0.10617901
O        6.27867000       1.37281000      -4.61445000       0.00213845      -0.16068098       0.10461708
O        3.13933000       1.37281000      -9.84882000       0.00948146      -0.11566721       0.10869545
O        6.27867000       1.37281000      -9.84900000      -0.00592507      -0.12583910       0.10986952
O        0.00000000       3.36856000      -1.99680000       0.00815369      -0.33390420       0.04636341
O        3.13934000       3.36856000      -1.99698000       0.08804219      -0.28736683       0.04093786
O        0.00000000       3.36856000      -7.23136000      -0.00613977      -0.30022386      -0.00417378
O        3.13934000       3.36856000      -7.23154000       0.00914284      -0.25749797      -0.00064075
O        1.56967000       4.36645000      -4.61417000      -0.07496587       0.61282289      -0.17445205
O        4.70900000       4.36645000      -4.61435000      -0.01686340       0.66403099      -0.12486119
O        1.56967000       4.36645000      -9.84873000       0.05600958       0.37934134       0.00336932
O        4.70900000       4.36645000      -9.84891000      -0.03702513       0.44484752      -0.03598751
O        1.68027000       6.36875000      -1.91615000      -1.13318122      -0.97658198      -0.88687803
O        4.85973000       6.46403000      -1.99290000       0.27644944      -1.42439870       0.56940770
O        1.55411000       6.33993000      -7.36058000      -0.04568015      -0.27936685       0.59471674
O        4.73332000       6.39648000      -7.37592000      -0.27938302      -0.38985801       0.83709146
O        3.05615000       7.27287000      -4.56240000       0.30604887       0.83746843      -0.78026817
O        6.19233000       7.54165000      -4.64972000       0.65619061      -0.35395589       0.15633004
O        3.06776000       7.56056000      -9.86251000       0.98801385      -0.52624569       0.85303161
O        0.05433000       7.40681000      -9.89818000      -0.22054833       0.47894708       0.92173665
O        0.02334000       9.48271000      -1.72412000       0.04475405      -0.67039618      -0.45551447
O        3.06749000       9.02225000      -1.81722000       0.87463613       0.92433054       0.34555572
O        6.20462000       9.27859000      -7.03421000      -0.12008688       0.62197148       0.30971501
O        3.16702000       9.48668000      -7.01914000      -0.68738165      -1.14237175       0.89255122
O        1.71876000      10.33556000      -4.34993000      -1.09246182       0.41242069      -1.68372995
O        4.70283000      10.46769000      -4.28494000       0.82578822       0.54183559      -0.32746168
O        1.58479000      10.47942000      -9.65361000      -1.37017667      -0.17800262       0.79585226
O        4.64078000      10.53624000      -9.68864000       1.05860207       0.03142624      -0.45136090
Zn       1.56967000       0.37493000      -0.00603000      -0.00127013       0.99328493      -1.40109756
Zn       4.70901000       0.37493000      -0.00622000       0.00037863       0.98750201      -1.40221245
Zn       1.56967000       0.37493000      -5.24059000      -0.00285151       1.00037480      -1.38542940
Zn       4.70901000       0.37493000      -5.24077000       0.00281187       1.00301929      -1.38542735
Zn       3.13933000       1.37281000      -2.62340000       0.00575448      -0.22481130       0.65471226
Zn       6.27867000       1.37281000      -2.62359000      -0.00219803      -0.19997433       0.66070976
Zn       3.13933000       1.37281000      -7.85796000      -0.00156420      -0.23293678       0.67006885
Zn       6.27867000       1.37281000      -7.85814000       0.00198148      -0.22279038       0.67449198
Zn       0.00000000       3.36856000      -0.00594000       0.08465341      -0.38411616      -0.24963215
Zn       3.13934000       3.36856000      -0.00613000      -0.07338718      -0.39682177      -0.21823963
Zn       0.00000000       3.36856000      -5.24050000      -0.03927706      -0.31788628      -0.13819045
Zn       3.13934000       3.36856000      -5.24068000       0.04387293      -0.33819339      -0.13369830
Zn       1.56967000       4.36645000      -2.62331000      -0.06176891       0.66825856       0.11226219
Zn       4.70900000       4.36645000      -2.62350000       0.18077116       0.71184466       0.06369773
Zn       1.56967000       4.36645000      -7.85787000      -0.03993804       0.12587757      -0.11654841
Zn       4.70900000       4.36645000      -7.85805000       0.03341194       0.48005056       0.14871655
Zn       1.64895000       6.34279000      -0.00119000      -0.13041288       0.15337691       0.59319419
Zn       4.78112000       6.32453000     -10.38177000      -0.62135249       0.59404795      -0.38035745
Zn       1.58321000       6.35274000      -5.39169000      -0.93171593      -0.05957460       0.85953741
Zn       4.65863000       6.43133000      -5.28163000       0.63408432      -0.39340225      -0.10887354
Zn       3.23508000       7.16662000      -2.65753000       0.00366889       0.45930411       0.33232142
Zn       0.13228000       7.47564000      -2.63017000       0.06672904      -0.28472901      -0.08586012
Zn       3.09643000       7.40946000      -7.84006000       0.57540981       0.30271597      -0.78188956
Zn       0.03611000       7.49812000      -7.81418000      -0.35369483      -0.94971494      -0.83647410
Zn       6.21396000       9.45638000     -10.25407000       0.50808433       0.17701911       0.15712415
Zn       3.10707000       9.63857000     -10.32126000      -0.10039941      -1.30869021      -0.70816720
Zn       6.26640000       9.72459000      -5.09575000       0.68001339      -0.65147845       0.55304471
Zn       3.29621000       9.49724000      -4.99200000      -0.87644553      -0.95595213      -0.95258287
Zn       1.64271000       9.98918000      -2.59858000      -0.50823364      -0.03309550       0.95894458
Zn       4.64736000       9.94576000      -2.51015000      -0.17132371      -0.16541737       0.42066804
Zn       1.50155000       9.99301000      -7.79493000       0.57229720       0.67431664      -1.11662889
Zn       4.66412000      10.07031000      -7.91943000       0.40552128       0.38900205      -0.21351985
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.23433256 magmom=0.0008182 free_energy=-279.23544803 stress="-0.012514503413480343 0.0002485194046841006 -0.0014724787450849314 0.0002485194046841006 0.026590692228880143 0.000149229539924641 -0.0014724787450849314 0.000149229539924641 0.006747168170886345" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.01135415       0.00137604       0.74148167
O        4.70901000       0.37493000      -1.99708000      -0.00967602       0.00650588       0.74117847
O        1.56967000       0.37493000      -7.23145000       0.00199744       0.02470994       0.70410414
O        4.70901000       0.37493000      -7.23163000      -0.00081948       0.02876713       0.70403364
O        3.13933000       1.37281000      -4.61426000      -0.01137135      -0.20561345       0.10766851
O        6.27867000       1.37281000      -4.61445000       0.01011070      -0.20013601       0.09773937
O        3.13933000       1.37281000      -9.84882000      -0.00064786      -0.10972335       0.10769570
O        6.27867000       1.37281000      -9.84900000      -0.00075368      -0.13028507       0.11567081
O        0.00000000       3.36856000      -1.99680000       0.06061121      -0.53243515       0.10490825
O        3.13934000       3.36856000      -1.99698000      -0.00083963      -0.31633021       0.08601042
O        0.00000000       3.36856000      -7.23136000       0.04125301      -0.30224263      -0.05665230
O        3.13934000       3.36856000      -7.23154000      -0.01452513      -0.30158932      -0.05344980
O        1.56967000       4.36645000      -4.61417000      -0.04759074       0.72353582      -0.19528298
O        4.70900000       4.36645000      -4.61435000      -0.01557264       0.54718642      -0.17354351
O        1.56967000       4.36645000      -9.84873000       0.02536993       0.75648601      -0.01372725
O        4.70900000       4.36645000      -9.84891000      -0.09687963       0.63981510      -0.05206046
O        1.54068000       6.31041000      -1.99518000       0.50520765      -0.05135166       0.26056590
O        4.86930000       6.26850000      -2.05928000      -0.37275026       0.37765354       0.70924134
O        1.59095000       6.35879000      -7.29005000      -0.46939136      -0.25535467      -0.81000162
O        4.75458000       6.39919000      -7.23681000      -0.42082888      -0.33583000      -1.36426226
O        3.14670000       7.36481000      -4.61234000      -0.71830867       0.58071954       0.28973801
O        6.19276000       7.57493000      -4.78623000       1.18136235      -0.09305826       1.43991101
O        3.20492000       7.50207000      -9.79970000      -0.87784635      -0.04200927      -0.90150967
O        6.20373000       7.37769000      -9.88004000       0.40521915       0.63849584      -0.09636218
O        0.04527000       9.35968000      -1.72476000       0.33580271      -0.28547271      -0.64573181
O        3.06984000       9.08042000      -1.80395000       1.10886384       0.22857593       0.00319969
O        6.22857000       9.27306000      -7.11573000      -0.15548418       0.58947278       0.67120718
O        3.08202000       9.37600000      -7.02712000       1.16622222      -0.41122688       0.53150706
O        1.67009000      10.44490000      -4.50991000       1.01352405       1.02412625       1.77706751
O        4.79029000      10.50713000      -4.33507000       0.05517990      -0.24763762       0.01566364
O        1.48900000      10.43929000      -9.57886000       0.39157530       0.09300288      -1.44564591
O        4.65551000      10.48021000      -9.73547000       0.12196362       0.23893500       0.35889168
Zn       1.56967000       0.37493000      -0.00603000      -0.00228665       1.00088163      -1.40738943
Zn       4.70901000       0.37493000      -0.00622000       0.00176593       1.00080880      -1.40732692
Zn       1.56967000       0.37493000      -5.24059000      -0.00415107       1.01752774      -1.37110662
Zn       4.70901000       0.37493000      -5.24077000       0.00348072       1.02595401      -1.37179372
Zn       3.13933000       1.37281000      -2.62340000       0.00275208      -0.19491675       0.64430204
Zn       6.27867000       1.37281000      -2.62359000      -0.00091833      -0.13358789       0.66286496
Zn       3.13933000       1.37281000      -7.85796000      -0.00126384      -0.20779852       0.67922858
Zn       6.27867000       1.37281000      -7.85814000       0.00204198      -0.20680319       0.68005327
Zn       0.00000000       3.36856000      -0.00594000       0.00156029      -0.39387086      -0.32014476
Zn       3.13934000       3.36856000      -0.00613000      -0.01313855      -0.43046897      -0.24504047
Zn       0.00000000       3.36856000      -5.24050000      -0.12970082      -0.25245783      -0.08911364
Zn       3.13934000       3.36856000      -5.24068000       0.12777511      -0.24076613      -0.10293195
Zn       1.56967000       4.36645000      -2.62331000      -0.15074436       0.23827425      -0.03543536
Zn       4.70900000       4.36645000      -2.62350000       0.17067148      -0.04150799      -0.26504606
Zn       1.56967000       4.36645000      -7.85787000      -0.00425922       0.23263635       0.02750263
Zn       4.70900000       4.36645000      -7.85805000       0.02659826       0.64284285       0.21505297
Zn       1.51727000       6.38872000     -10.43365000       0.52389122      -0.24338218      -0.18255751
Zn       4.63048000       6.35181000      -0.00278000       0.24678849      -0.49558454      -0.25168597
Zn       1.53730000       6.36320000      -5.40401000      -0.25399566       0.30811407       1.69761891
Zn       4.68850000       6.46154000      -5.35584000       0.25634427      -0.54705192       0.87352465
Zn       3.23154000       7.13256000      -2.64696000      -0.41483837       0.07060667      -0.20922505
Zn       0.09244000       7.47045000      -2.61532000      -0.28705803      -0.45766817      -0.87934080
Zn       3.06159000       7.44104000      -7.91933000       0.99930799      -0.22792695       1.02696698
Zn       0.01029000       7.48676000      -7.95492000      -0.30304026      -1.11280595       0.78639804
Zn       6.22397000       9.50637000     -10.24480000       0.19673151      -0.45381252      -0.13524320
Zn       3.09876000       9.61792000     -10.36388000      -0.61952595      -0.63595472       0.23822393
Zn       0.15122000       9.71999000      -5.09269000      -2.27919013      -1.67199496      -0.79830792
Zn       3.24959000       9.53705000      -4.95735000       0.55876546      -1.03816022      -1.03465958
Zn       1.67068000      10.00099000      -2.60715000      -0.94367939       0.39229558      -1.06193973
Zn       4.70759000       9.91542000      -2.54406000      -0.25500623       0.11043432      -0.37115098
Zn       1.54953000      10.03210000      -7.82251000      -0.08965668       0.32067588       0.43588092
Zn       4.69074000      10.08911000      -7.88464000      -0.58835261      -0.05359973      -0.18743247
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.23719297 magmom=-8.2e-05 free_energy=-279.23939587 stress="-0.006258908537182919 0.0014095302981467649 0.0016706926285464372 0.0014095302981467649 0.02548864348027316 -0.0009698523182944202 0.0016706926285464372 -0.0009698523182944202 0.008077662345077705" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.01029694      -0.00001257       0.72993889
O        4.70901000       0.37493000      -1.99708000      -0.00894751       0.00779747       0.72977079
O        1.56967000       0.37493000      -7.23145000       0.00143281       0.02089099       0.72041853
O        4.70901000       0.37493000      -7.23163000      -0.00107411       0.02127271       0.71982965
O        3.13933000       1.37281000      -4.61426000      -0.00319537      -0.13631478       0.09864650
O        6.27867000       1.37281000      -4.61445000       0.00422540      -0.15042948       0.08742394
O        3.13933000       1.37281000      -9.84882000      -0.00776570      -0.12919182       0.11526794
O        6.27867000       1.37281000      -9.84900000       0.00035787      -0.13682440       0.12515503
O        0.00000000       3.36856000      -1.99680000       0.03364527      -0.63884586       0.02981165
O        3.13934000       3.36856000      -1.99698000      -0.02233166      -0.44319605       0.01669839
O        0.00000000       3.36856000      -7.23136000      -0.00333040      -0.35706156       0.01647342
O        3.13934000       3.36856000      -7.23154000      -0.02849223      -0.32984629       0.01130698
O        1.56967000       4.36645000      -4.61417000      -0.00874951       0.85657890      -0.29907923
O        4.70900000       4.36645000      -4.61435000       0.01655669       0.94559525      -0.25240626
O        1.56967000       4.36645000      -9.84873000      -0.08774806       0.84946320      -0.05374771
O        4.70900000       4.36645000      -9.84891000      -0.11109472       0.65851309      -0.07338537
O        1.48583000       6.23714000      -2.02945000       0.82805617       0.66584472       0.63979838
O        4.81396000       6.16026000      -1.97643000      -0.17450240       1.47657783      -0.59056836
O        1.53079000       6.32807000      -7.34216000      -0.09710485       0.35351347       0.22628778
O        4.68442000       6.33465000      -7.32698000       0.07246216       0.31295312       0.02361882
O        3.11733000       7.54887000      -4.62146000       0.40068508      -1.15586597       0.46965283
O        0.12858000       7.57373000      -4.63564000      -1.05360998      -0.26288152       0.09701716
O        3.14896000       7.44158000      -9.87181000      -1.39211598       0.56494680      -0.05375556
O        6.14700000       7.48403000      -9.90131000      -0.05198144       0.02780112      -0.84230486
O        0.13045000       9.18989000      -1.84658000       0.01218914       0.67188722       0.74439366
O        3.26903000       9.18823000      -1.79701000      -1.33467606      -0.51673081      -0.39011368
O        6.24549000       9.39161000      -7.05899000       0.68218295      -0.38150112      -0.24789881
O        3.18602000       9.19249000      -6.94356000      -0.50523357       1.03020373      -1.08571134
O        1.72079000      10.72675000      -4.38850000       0.18816699      -0.86822755      -0.37749924
O        4.90822000      10.50710000      -4.38665000      -0.64102124      -0.66042192       0.07407998
O        1.48483000      10.42937000      -9.70429000       1.22035764       0.30553662       0.64853609
O        4.69852000      10.48327000      -9.71100000      -0.92930607      -0.10327940       0.26798399
Zn       1.56967000       0.37493000      -0.00603000      -0.00376178       0.99975077      -1.40754103
Zn       4.70901000       0.37493000      -0.00622000       0.00349431       1.00214256      -1.40764274
Zn       1.56967000       0.37493000      -5.24059000      -0.00430246       1.00421496      -1.38426051
Zn       4.70901000       0.37493000      -5.24077000       0.00327134       1.00704968      -1.38410794
Zn       3.13933000       1.37281000      -2.62340000      -0.00017564      -0.17420145       0.68314569
Zn       6.27867000       1.37281000      -2.62359000       0.00035070      -0.11089773       0.70249704
Zn       3.13933000       1.37281000      -7.85796000      -0.00042320      -0.20164847       0.66677705
Zn       6.27867000       1.37281000      -7.85814000      -0.00053928      -0.20526663       0.66405405
Zn       0.00000000       3.36856000      -0.00594000      -0.03215083      -0.35303453      -0.31871073
Zn       3.13934000       3.36856000      -0.00613000       0.00727959      -0.39629137      -0.24194679
Zn       0.00000000       3.36856000      -5.24050000      -0.05498108      -0.37121681      -0.16655075
Zn       3.13934000       3.36856000      -5.24068000       0.04691745      -0.32305306      -0.19137151
Zn       1.56967000       4.36645000      -2.62331000      -0.13435552      -0.17947940       0.01061067
Zn       4.70900000       4.36645000      -2.62350000       0.12984245      -0.81229904      -0.33445963
Zn       1.56967000       4.36645000      -7.85787000       0.01805601       0.10909011      -0.00930699
Zn       4.70900000       4.36645000      -7.85805000      -0.01405733       0.23861230      -0.02683441
Zn       1.41486000       6.42045000     -10.40552000       0.64711850      -0.69333731      -0.63192727
Zn       4.49795000       6.35235000      -0.10519000       1.10499776      -0.76728190       0.72867559
Zn       1.48019000       6.38690000      -5.33434000       0.77832995      -0.29324479       0.17675197
Zn       4.73316000       6.46556000      -5.38620000      -0.07121432       0.11294139       0.80461618
Zn       3.20553000       7.10741000      -2.64604000      -0.53118537       0.34809746      -0.27691049
Zn       0.04102000       7.43564000      -2.64584000      -0.05364650      -1.14732757      -0.23330132
Zn       3.08040000       7.45927000      -7.95210000       0.29158412      -0.80277309       0.81419263
Zn       6.24768000       7.41401000      -8.04803000      -0.15948741      -0.45538384       1.81484151
Zn       6.23975000       9.52555000     -10.24868000      -0.51525789      -0.85749893      -1.12458286
Zn       3.06247000       9.55809000     -10.39688000       0.48096934      -0.08316795       0.55536573
Zn       0.22136000       9.63775000      -5.11865000      -0.33115689       0.03239697       0.41830461
Zn       3.22703000       9.52260000      -4.97830000       0.43400790       0.55622924       0.12276869
Zn       1.65373000      10.03049000      -2.65986000       0.26517790      -0.07690796       0.03440257
Zn       4.75974000       9.89354000      -2.59777000       0.80709735       0.78833708      -1.09861101
Zn       1.59761000      10.08748000      -7.84141000       0.41131492      -0.33587116      -0.02709517
Zn       4.68844000      10.10762000      -7.86276000      -0.53144835      -0.05742468      -0.25748281
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-278.88648397 magmom=2.79e-05 free_energy=-278.88688239 stress="-0.006617624325778703 0.000902079446945329 0.0023456578389737543 0.000902079446945329 0.026422210729090678 0.002054953678175654 0.0023456578389737543 0.002054953678175654 0.007227918095707617" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00446534       0.02917355       0.71969705
O        4.70901000       0.37493000      -1.99708000      -0.00326109       0.02154655       0.72260038
O        1.56967000       0.37493000      -7.23145000       0.00114419       0.03911005       0.72479974
O        4.70901000       0.37493000      -7.23163000      -0.00095215       0.03720944       0.72575500
O        3.13933000       1.37281000      -4.61426000      -0.00319173      -0.10264492       0.09933871
O        6.27867000       1.37281000      -4.61445000       0.00680708      -0.11813411       0.09494635
O        3.13933000       1.37281000      -9.84882000      -0.00321090      -0.12134485       0.11225636
O        6.27867000       1.37281000      -9.84900000      -0.00966261      -0.12858545       0.11667492
O        0.00000000       3.36856000      -1.99680000      -0.04751035      -0.41343989      -0.00499903
O        3.13934000       3.36856000      -1.99698000       0.07698326      -0.37662939      -0.00235138
O        0.00000000       3.36856000      -7.23136000      -0.06535410      -0.32576822       0.04254711
O        3.13934000       3.36856000      -7.23154000      -0.02942294      -0.29481232       0.04093761
O        1.56967000       4.36645000      -4.61417000      -0.03590201       0.85588720      -0.20140366
O        4.70900000       4.36645000      -4.61435000       0.08936065       1.01411670      -0.26310275
O        1.56967000       4.36645000      -9.84873000      -0.18630491       0.62676642       0.00685697
O        4.70900000       4.36645000      -9.84891000      -0.17680377       0.73887939      -0.22164947
O        1.58884000       6.27718000      -1.93789000      -0.70958661      -0.46392197      -0.24412156
O        4.74113000       6.32126000      -2.02504000       0.56069258      -0.93089701      -0.35329077
O        1.46021000       6.35588000      -7.35178000       0.46413464      -0.07523159       0.77165438
O        4.63237000       6.32673000      -7.42525000       0.24200510       0.03964350       1.19593282
O        3.15569000       7.49998000      -4.55855000       0.16682710      -0.70905897      -0.94131409
O        0.13180000       7.52184000      -4.50999000      -0.99944858       0.03967515      -1.76667278
O        2.86397000       7.47888000      -9.95333000       1.48010694      -0.21976242       0.86928248
O        6.08026000       7.56353000     -10.04364000      -0.51688218      -1.12636466       1.14442760
O        0.20382000       9.16506000      -1.83158000      -0.67183397       0.56688431      -0.03767548
O        3.23943000       9.20014000      -1.88020000       0.07483248      -0.12875188      -0.22998016
O        0.08765000       9.42805000      -7.05567000      -0.61892603      -0.48160972      -0.43737098
O        3.19631000       9.21818000      -7.04137000      -0.38697250       0.20925596       0.52805932
O        1.85301000      10.84474000      -4.33648000      -0.53859691      -1.26860175      -1.30655704
O        4.89714000      10.37771000      -4.45027000       0.22999272      -0.00741800      -0.75172217
O        1.64990000      10.49167000      -9.71474000      -1.60192957       0.01227541       0.47735375
O        4.58737000      10.46680000      -9.65104000       0.87669749      -0.35015596      -0.71365432
Zn       1.56967000       0.37493000      -0.00603000      -0.00124696       0.99045038      -1.40235041
Zn       4.70901000       0.37493000      -0.00622000       0.00270288       0.98641887      -1.40488895
Zn       1.56967000       0.37493000      -5.24059000      -0.00394176       0.98633906      -1.39529371
Zn       4.70901000       0.37493000      -5.24077000       0.00376610       0.98871859      -1.39517547
Zn       3.13933000       1.37281000      -2.62340000       0.00672192      -0.21417314       0.68497071
Zn       6.27867000       1.37281000      -2.62359000      -0.00467026      -0.19128610       0.68890679
Zn       3.13933000       1.37281000      -7.85796000      -0.00164856      -0.22558502       0.66156377
Zn       6.27867000       1.37281000      -7.85814000       0.00033232      -0.22766737       0.66050171
Zn       0.00000000       3.36856000      -0.00594000       0.06016548      -0.36141473      -0.24553175
Zn       3.13934000       3.36856000      -0.00613000      -0.08852929      -0.40556196      -0.21006552
Zn       0.00000000       3.36856000      -5.24050000      -0.04516163      -0.43037232      -0.19644970
Zn       3.13934000       3.36856000      -5.24068000       0.03878565      -0.35636141      -0.21788918
Zn       1.56967000       4.36645000      -2.62331000      -0.07375022       0.29747716       0.22064780
Zn       4.70900000       4.36645000      -2.62350000       0.11021632       0.02880516      -0.05718463
Zn       1.56967000       4.36645000      -7.85787000       0.01339208       0.29938089      -0.01772340
Zn       4.70900000       4.36645000      -7.85805000      -0.02765173      -0.01154400      -0.06939662
Zn       1.35211000       6.41241000     -10.41405000      -0.16750641      -0.75498506      -0.52869286
Zn       4.42849000       6.31864000      -0.15373000       0.26583753       0.40654175       1.46304254
Zn       1.46893000       6.39462000      -5.25544000       1.22929423      -0.51055447      -0.50411852
Zn       4.76921000       6.47230000      -5.36663000      -0.44169598      -0.01775626       0.36523407
Zn       3.15118000       7.10892000      -2.65960000      -0.65158068       1.35370372      -0.04529639
Zn       6.26947000       7.34823000      -2.67401000       0.58901767      -0.29201117       1.78435264
Zn       3.11158000       7.43569000      -7.94017000      -0.68424761      -0.32718014      -0.24950479
Zn       6.20135000       7.32484000      -8.04792000       0.14317816       0.53998666      -0.14304308
Zn       6.23486000       9.50845000     -10.30601000       0.14693584       0.93808198      -0.07481742
Zn       3.05693000       9.49093000     -10.40577000       0.75951896      -0.39762758      -0.54300686
Zn       0.25098000       9.55286000      -5.12733000       0.12015011       0.67787776       0.45368933
Zn       3.22927000       9.52975000      -4.99904000      -0.09640532       0.14719173      -0.25492889
Zn       1.64657000      10.05218000      -2.70584000       0.28697350      -0.15926275       0.63862237
Zn       4.83920000       9.90594000      -2.69046000      -0.05263392      -0.23400610       0.90426099
Zn       1.66255000      10.12378000      -7.85977000      -0.00252354       0.04126203      -0.71448012
Zn       4.66403000      10.12022000      -7.85354000       0.89790845      -0.15217672       0.22679059
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.26014989 magmom=0.0004252 free_energy=-279.260536 stress="-0.011035890569400075 0.0006220527606390598 0.00013270374641582088 0.0006220527606390598 0.02603924864985772 4.4993397771592304e-05 0.00013270374641582088 4.4993397771592304e-05 0.009438040521680792" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00422525       0.02735152       0.73728045
O        4.70901000       0.37493000      -1.99708000      -0.00129297       0.02130568       0.73941780
O        1.56967000       0.37493000      -7.23145000      -0.00004350       0.02645188       0.70591510
O        4.70901000       0.37493000      -7.23163000       0.00179825       0.02020204       0.70752076
O        3.13933000       1.37281000      -4.61426000      -0.01576439      -0.18158608       0.11584341
O        6.27867000       1.37281000      -4.61445000       0.01904903      -0.18363805       0.11108937
O        3.13933000       1.37281000      -9.84882000      -0.00594312      -0.10168826       0.09490142
O        6.27867000       1.37281000      -9.84900000      -0.00952385      -0.10307525       0.09934568
O        0.00000000       3.36856000      -1.99680000      -0.00946135      -0.39617514       0.10225739
O        3.13934000       3.36856000      -1.99698000       0.02029860      -0.33549680       0.09603681
O        0.00000000       3.36856000      -7.23136000      -0.03718120      -0.36189451      -0.06292005
O        3.13934000       3.36856000      -7.23154000      -0.04724993      -0.37325021      -0.05360361
O        1.56967000       4.36645000      -4.61417000      -0.08306471       0.59543516       0.08954312
O        4.70900000       4.36645000      -4.61435000       0.12690782       0.50002835      -0.17980207
O        1.56967000       4.36645000      -9.84873000      -0.19302352       0.66954757       0.03150610
O        4.70900000       4.36645000      -9.84891000      -0.27386000       0.71873223      -0.22864214
O        1.56625000       6.24868000      -1.89498000      -0.44303612      -0.01629743      -0.75004135
O        4.72552000       6.30921000      -2.14880000      -0.97965647      -0.73164517       1.23176464
O        1.47981000       6.37834000      -7.20551000       0.09605688      -0.34726973      -0.57601428
O        4.62744000       6.33160000      -7.27264000      -0.05751334      -0.38725882      -0.26430902
O        3.20762000       7.28100000      -4.65270000      -1.28487408       0.93891264       0.56649466
O        6.21007000       7.47530000      -4.68019000       1.76114684       0.42415754       1.36597526
O        2.83722000       7.47226000      -9.86599000       0.52064749      -0.53082303      -0.25832003
O        5.91443000       7.42476000      -9.97457000       0.70214308      -0.15566015       0.08353850
O        0.14621000       9.27617000      -1.81919000       0.24960680      -0.38524786      -0.58422211
O        3.19610000       9.17127000      -2.01247000       0.64568503       0.08662988       0.33379394
O        0.09571000       9.35562000      -7.15383000      -0.37794655      -0.17905588       0.02244818
O        3.13664000       9.30365000      -7.05396000       0.58335787      -0.53270721       0.42171901
O        1.83682000      10.67345000      -4.54715000      -1.45704248      -0.40635483       0.81645933
O        4.91864000      10.23594000      -4.62715000      -0.11532596       0.68685246       1.08645990
O        1.52863000      10.54721000      -9.67471000       0.12473989      -0.66774076      -1.55140011
O        4.63000000      10.36743000      -9.72561000      -0.23487662      -0.12108579       0.08875589
Zn       1.56967000       0.37493000      -0.00603000       0.00245420       0.98997680      -1.40343669
Zn       4.70901000       0.37493000      -0.00622000       0.00126311       0.98808954      -1.40488105
Zn       1.56967000       0.37493000      -5.24059000      -0.00322975       1.00115227      -1.38583130
Zn       4.70901000       0.37493000      -5.24077000       0.00494184       1.01282359      -1.38753078
Zn       3.13933000       1.37281000      -2.62340000       0.00794751      -0.21625023       0.64219145
Zn       6.27867000       1.37281000      -2.62359000      -0.00461513      -0.19609879       0.64358831
Zn       3.13933000       1.37281000      -7.85796000      -0.00065015      -0.19731626       0.69585234
Zn       6.27867000       1.37281000      -7.85814000       0.00150912      -0.20667000       0.69429825
Zn       0.00000000       3.36856000      -0.00594000       0.02973093      -0.47577027      -0.27473051
Zn       3.13934000       3.36856000      -0.00613000      -0.06539533      -0.52232356      -0.23959337
Zn       0.00000000       3.36856000      -5.24050000      -0.16443496      -0.29523702      -0.13981365
Zn       3.13934000       3.36856000      -5.24068000       0.16828820      -0.22349825      -0.16730493
Zn       1.56967000       4.36645000      -2.62331000      -0.02497659      -0.12789296      -0.02552365
Zn       4.70900000       4.36645000      -2.62350000       0.03922017      -0.14160134      -0.34567521
Zn       1.56967000       4.36645000      -7.85787000       0.01646882       0.57855578       0.26908791
Zn       4.70900000       4.36645000      -7.85805000      -0.05657747       0.26254691       0.20203400
Zn       1.28272000       6.36062000     -10.45010000      -0.01560704      -0.13476005       0.58451805
Zn       4.37645000       6.30023000      -0.12175000       0.28011684       0.11865334       0.26602149
Zn       1.52736000       6.37331000      -5.19928000       0.22077813      -0.17828359      -0.41593515
Zn       4.78172000       6.47139000      -5.32621000      -0.59538607      -1.34000730      -0.23390218
Zn       3.05888000       7.18492000      -2.68026000       0.28340478       0.73090388      -0.36002906
Zn       6.25706000       7.23871000      -2.62597000       0.97642269       0.80832336      -0.48586712
Zn       3.10814000       7.38738000      -7.93184000      -0.59153368      -0.06974199       0.71926323
Zn       6.16238000       7.25612000      -8.04105000       0.63584929       0.65059140       0.64747532
Zn       6.23501000       9.53230000     -10.37108000       0.31127567       0.18679971       0.82185124
Zn       3.08901000       9.40374000     -10.43827000      -0.33652290       0.61635398       0.08367426
Zn       0.29174000       9.49642000      -5.11773000       0.37307051      -0.23791205      -1.19699144
Zn       3.23053000       9.54080000      -5.03959000       0.36423163      -1.23741437      -0.93947855
Zn       1.65560000      10.06822000      -2.72492000       0.06965315       0.25033867      -0.42795363
Zn       4.92308000       9.91312000      -2.75770000      -1.06130048      -0.05497431      -0.32954620
Zn       1.72622000      10.16032000      -7.91125000      -1.05131917      -0.15261665       0.10713951
Zn       4.68598000      10.12215000      -7.83589000       0.95593947      -0.40439623      -0.35176286
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-278.936438 magmom=0.0010089 free_energy=-278.93780714 stress="-0.013586462545640462 -0.0014032084670399408 -0.002613565848881971 -0.0014032084670399408 0.021185270736912756 -0.0029527891360927295 -0.002613565848881971 -0.0029527891360927295 0.006793648433444923" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00462199      -0.00093655       0.73455349
O        4.70901000       0.37493000      -1.99708000       0.00045652       0.00575352       0.73329827
O        1.56967000       0.37493000      -7.23145000      -0.00281796      -0.00050289       0.71555403
O        4.70901000       0.37493000      -7.23163000       0.00260766       0.00289028       0.71545502
O        3.13933000       1.37281000      -4.61426000      -0.00823284      -0.16657999       0.10416662
O        6.27867000       1.37281000      -4.61445000       0.01088321      -0.16666348       0.10481715
O        3.13933000       1.37281000      -9.84882000      -0.01541219      -0.14545152       0.10542693
O        6.27867000       1.37281000      -9.84900000      -0.00168699      -0.12183600       0.10564348
O        0.00000000       3.36856000      -1.99680000      -0.00637191      -0.50899521       0.07796803
O        3.13934000       3.36856000      -1.99698000      -0.14407193      -0.53025805       0.07628738
O        0.00000000       3.36856000      -7.23136000      -0.00079686      -0.39516860      -0.03735731
O        3.13934000       3.36856000      -7.23154000      -0.07143592      -0.46748682      -0.02434730
O        1.56967000       4.36645000      -4.61417000      -0.08572492       0.31536632       0.10282712
O        4.70900000       4.36645000      -4.61435000       0.13658955       0.51315661      -0.10659124
O        1.56967000       4.36645000      -9.84873000      -0.15689682       0.52142845       0.01825679
O        4.70900000       4.36645000      -9.84891000      -0.26412226       0.30637601       0.01547279
O        1.45719000       6.20738000      -1.97957000       1.09186098       0.20553736       0.57169461
O        4.55708000       6.18411000      -2.03550000       0.22819501       1.43697441      -0.00551160
O        1.52314000       6.32795000      -7.15975000      -0.46178406      -0.18622440      -0.71655096
O        4.61757000       6.26594000      -7.16654000      -0.01505156       0.15770909      -0.99972714
O        3.08429000       7.25604000      -4.65872000       1.42250837       1.61403017       0.62821470
O        0.01391000       7.48947000      -4.62983000       0.05979618      -0.61275794       0.85733018
O        2.93768000       7.37573000      -9.81199000      -1.05841373       0.34035856      -0.46964125
O        5.89255000       7.22795000      -9.86639000       1.07432351       0.77180209      -0.62592438
O        0.14124000       9.31455000      -1.90018000       0.52385721      -0.74633393       0.43604508
O        3.26977000       9.17293000      -2.08277000      -0.27672270       0.45647459       0.66433306
O        0.04196000       9.23327000      -7.25669000       1.06009292       0.13033600       0.34589286
O        3.16151000       9.30227000      -7.01802000      -0.13792984       0.08722911      -1.44862293
O        1.62458000      10.43041000      -4.61221000       2.56494758       1.86914751       1.18024770
O        4.91470000      10.22972000      -4.63724000      -0.27834388       0.55129261      -0.33136084
O        1.45707000      10.48165000      -9.87470000       2.05636833      -0.06153999       0.98909712
O        4.62520000      10.24510000      -9.78578000      -0.48533298       0.43644731       0.96593812
Zn       1.56967000       0.37493000      -0.00603000       0.00466247       1.00320447      -1.40377669
Zn       4.70901000       0.37493000      -0.00622000      -0.00324134       1.00887343      -1.40273958
Zn       1.56967000       0.37493000      -5.24059000      -0.00243929       1.01201100      -1.38700740
Zn       4.70901000       0.37493000      -5.24077000       0.00164218       1.02017562      -1.38783944
Zn       3.13933000       1.37281000      -2.62340000      -0.00325620      -0.14807105       0.67659580
Zn       6.27867000       1.37281000      -2.62359000      -0.00084636      -0.16236050       0.66803328
Zn       3.13933000       1.37281000      -7.85796000      -0.00030822      -0.16364414       0.68768447
Zn       6.27867000       1.37281000      -7.85814000      -0.00116040      -0.17957430       0.68550996
Zn       0.00000000       3.36856000      -0.00594000      -0.10096750      -0.49853494      -0.27882206
Zn       3.13934000       3.36856000      -0.00613000       0.04422692      -0.50729390      -0.28330200
Zn       0.00000000       3.36856000      -5.24050000      -0.10990401      -0.33200315      -0.18860137
Zn       3.13934000       3.36856000      -5.24068000       0.11562545      -0.29691461      -0.21535108
Zn       1.56967000       4.36645000      -2.62331000       0.09858874      -0.64800907      -0.13619113
Zn       4.70900000       4.36645000      -2.62350000      -0.00270854      -0.58180230      -0.31019225
Zn       1.56967000       4.36645000      -7.85787000       0.03331787       0.42824275       0.29943968
Zn       4.70900000       4.36645000      -7.85805000      -0.05209846       0.10929599       0.10806785
Zn       1.20697000       6.29110000     -10.46365000       0.75845100      -0.06835064       0.37240510
Zn       4.33666000       6.28362000      -0.06973000       0.42199311      -0.64869624      -0.13883924
Zn       1.59654000       6.32999000      -5.16756000      -1.48088183      -0.98784576      -0.86883771
Zn       4.76400000       6.40738000      -5.28005000      -0.05731176      -0.41277444       0.85849738
Zn       2.97131000       7.30662000      -2.71879000       0.71478130      -0.49662250       0.33125789
Zn       0.00173000       7.16193000      -2.58984000      -1.74056221       0.91117155      -0.80595824
Zn       3.07045000       7.32829000      -7.88417000      -0.05796100      -0.13380491       0.73225459
Zn       6.15485000       7.21842000      -7.99597000       0.57238816       0.27235182       1.23684728
Zn       6.24813000       9.56441000     -10.40806000      -0.64555663      -0.97629693      -0.31592710
Zn       3.10772000       9.33677000      -0.00523000      -0.63783742       0.04849115      -0.14405580
Zn       0.32998000       9.41101000      -5.17478000      -2.85707840      -2.11265790      -1.95534196
Zn       3.24685000       9.49365000      -5.12445000       0.05771136      -0.56017802       0.36402440
Zn       1.67264000      10.09396000      -2.76187000       0.28891843      -0.25668751       0.19189568
Zn       4.95309000       9.91654000      -2.84070000      -0.97765106      -0.05917503       0.16720526
Zn       1.73946000      10.18772000      -7.97360000      -0.88280422      -0.78278222      -0.72335363
Zn       4.76010000      10.10124000      -7.83641000      -0.25444784      -0.41131236      -0.91646750
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.52501754 magmom=0.0001418 free_energy=-279.52517938 stress="-0.006569383133767421 0.0024268395378647632 0.0009439980651102009 0.0024268395378647632 0.02114279897748462 0.00043147881514761895 0.0009439980651102009 0.00043147881514761895 0.005113158220914167" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.01252015       0.02361063       0.70747565
O        4.70901000       0.37493000      -1.99708000       0.00905176       0.01439353       0.70846116
O        1.56967000       0.37493000      -7.23145000      -0.00372674       0.01587396       0.74411890
O        4.70901000       0.37493000      -7.23163000       0.00058994       0.01558538       0.74416553
O        3.13933000       1.37281000      -4.61426000       0.00051926      -0.06087088       0.09321822
O        6.27867000       1.37281000      -4.61445000       0.00382099      -0.05887607       0.10255463
O        3.13933000       1.37281000      -9.84882000      -0.01065209      -0.16407320       0.11253410
O        6.27867000       1.37281000      -9.84900000      -0.00707367      -0.13372709       0.10458116
O        0.00000000       3.36856000      -1.99680000      -0.09477103      -0.38540428      -0.04804290
O        3.13934000       3.36856000      -1.99698000      -0.04449650      -0.58803300      -0.04190455
O        0.00000000       3.36856000      -7.23136000      -0.05433655      -0.46614703       0.09787848
O        3.13934000       3.36856000      -7.23154000      -0.05382967      -0.50883295       0.10192119
O        1.56967000       4.36645000      -4.61417000       0.07599383       0.13656648       0.05359389
O        4.70900000       4.36645000      -4.61435000       0.07583296       0.58675516       0.02338606
O        1.56967000       4.36645000      -9.84873000      -0.07769414      -0.18013388       0.07419583
O        4.70900000       4.36645000      -9.84891000      -0.17970348      -0.02689563       0.08457582
O        1.53368000       6.21544000      -1.97632000      -0.08506815       0.09882938       0.11464146
O        4.44782000       6.30012000      -1.94519000       1.04664708      -0.13790046      -1.14983983
O        1.47954000       6.23838000      -7.23711000       0.02698811       0.04797053       0.89936961
O        4.60569000       6.23428000      -7.23107000       0.07567997       0.34775077       0.82634779
O        3.15589000       7.50577000      -4.59733000       0.25968608      -1.15935680      -1.23893781
O        0.15659000       7.40995000      -4.43061000      -0.75499092      -0.41515109      -1.81415141
O        2.84718000       7.33072000      -9.84622000       0.00113513       0.01859200       0.40771008
O        6.04335000       7.21469000      -9.86056000      -1.16980326       1.02479691       0.30487292
O        0.21893000       9.20337000      -1.91156000      -0.74716135       0.03677176      -0.09422889
O        3.30536000       9.25863000      -2.01445000       0.00552821       0.09231524       0.03709601
O        0.17015000       9.15053000      -7.28152000      -0.08217381       0.31410055       0.28630447
O        3.17599000       9.29464000      -7.20791000      -0.01591232      -0.41979532       0.55032224
O        1.74220000      10.46843000      -4.54104000      -0.54889633      -0.37431866      -1.47444233
O        4.87711000      10.34086000      -4.69982000       0.79099192      -0.32615147      -0.44318161
O        1.69898000      10.38745000      -9.91977000      -1.65683480       0.39409244       0.17525973
O        4.56369000      10.21493000      -9.67823000       1.15970464       0.21116461      -1.06077972
Zn       1.56967000       0.37493000      -0.00603000       0.00536852       0.99996258      -1.39536899
Zn       4.70901000       0.37493000      -0.00622000      -0.00579344       1.00088830      -1.39688508
Zn       1.56967000       0.37493000      -5.24059000       0.00218637       0.98077751      -1.41968021
Zn       4.70901000       0.37493000      -5.24077000      -0.00519230       0.98054618      -1.42004342
Zn       3.13933000       1.37281000      -2.62340000      -0.00037908      -0.15801175       0.72722138
Zn       6.27867000       1.37281000      -2.62359000      -0.00535322      -0.21977974       0.70810879
Zn       3.13933000       1.37281000      -7.85796000      -0.00104898      -0.17715583       0.66619529
Zn       6.27867000       1.37281000      -7.85814000      -0.00314826      -0.18323179       0.66801584
Zn       0.00000000       3.36856000      -0.00594000      -0.06546652      -0.47475688      -0.19951623
Zn       3.13934000       3.36856000      -0.00613000      -0.01662078      -0.45769612      -0.26012965
Zn       0.00000000       3.36856000      -5.24050000      -0.02754457      -0.56191668      -0.36021837
Zn       3.13934000       3.36856000      -5.24068000       0.02423354      -0.57159076      -0.35445437
Zn       1.56967000       4.36645000      -2.62331000       0.15169820      -0.20693998       0.19603406
Zn       4.70900000       4.36645000      -2.62350000      -0.19173999       0.40473188       0.34013245
Zn       1.56967000       4.36645000      -7.85787000       0.03512862      -0.10223433      -0.02528207
Zn       4.70900000       4.36645000      -7.85805000      -0.00917009      -0.16906834      -0.07968621
Zn       1.18247000       6.22000000     -10.45880000       1.62642279      -0.01992688      -0.24256347
Zn       4.32316000       6.24246000      -0.02024000       0.60045833       0.41520847       0.49071244
Zn       1.60477000       6.25328000      -5.17829000       0.11021309       0.47971483      -0.45002827
Zn       4.73848000       6.31838000      -5.20283000      -0.00119136       0.39174783       0.12002810
Zn       2.92543000       7.40056000      -2.72992000       0.52877319      -0.33289527       1.31857416
Zn       6.22569000       7.13556000      -2.58527000      -0.97601180       0.41233179       1.33559213
Zn       3.03039000       7.27022000      -7.80668000       0.04738544       0.63460806      -0.72185412
Zn       6.17764000       7.20066000      -7.89859000       0.14297663       0.40582066      -0.44067273
Zn       6.23932000       9.55466000     -10.44823000      -0.01787808      -0.12168225       0.22142214
Zn       3.09679000       9.27451000      -0.04677000       0.47489691      -0.70164922       0.02366873
Zn       0.26103000       9.25657000      -5.31072000      -0.18888594       0.93774192       0.69106110
Zn       3.26749000       9.41635000      -5.19835000      -0.24059307       0.37265519      -0.31662522
Zn       1.70190000      10.10448000      -2.77902000      -0.02527379      -0.39602261       0.87681085
Zn       4.93245000       9.91355000      -2.90810000       0.13314131      -0.33915039       0.55315224
Zn       1.70553000      10.17404000      -8.06742000      -0.12858382      -0.63234090      -0.23865428
Zn       4.82572000      10.05623000      -7.87883000       0.09446722      -0.56418698       0.39585708
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.42554098 magmom=-3.18e-05 free_energy=-279.42744105 stress="-0.006305347037803936 0.0021500239332415054 0.0016496509721133487 0.0021500239332415054 0.02035849547206175 -0.00036535563707559 0.0016496509721133487 -0.00036535563707559 0.009949189529454405" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.01015826       0.04490340       0.71858835
O        4.70901000       0.37493000      -1.99708000       0.00942929       0.03816445       0.72084812
O        1.56967000       0.37493000      -7.23145000      -0.00154173       0.02706940       0.72781213
O        4.70901000       0.37493000      -7.23163000      -0.00012576       0.01525305       0.72812521
O        3.13933000       1.37281000      -4.61426000       0.00242008      -0.08180844       0.11165952
O        6.27867000       1.37281000      -4.61445000       0.00416931      -0.07118966       0.12230380
O        3.13933000       1.37281000      -9.84882000      -0.00829836      -0.09719472       0.09377590
O        6.27867000       1.37281000      -9.84900000      -0.00860805      -0.08611352       0.08392700
O        0.00000000       3.36856000      -1.99680000      -0.08667196      -0.28776082       0.02976544
O        3.13934000       3.36856000      -1.99698000       0.03107138      -0.49817896       0.04402561
O        0.00000000       3.36856000      -7.23136000      -0.09055060      -0.54120139       0.02522483
O        3.13934000       3.36856000      -7.23154000      -0.03026870      -0.51262127       0.02101277
O        1.56967000       4.36645000      -4.61417000       0.16076755      -0.35560051       0.28747380
O        4.70900000       4.36645000      -4.61435000       0.01831201      -0.09026311       0.22233652
O        1.56967000       4.36645000      -9.84873000      -0.09675477      -0.47804106       0.19284863
O        4.70900000       4.36645000      -9.84891000      -0.15452464       0.04793122       0.01080727
O        1.59208000       6.24147000      -1.94724000      -0.68895776       0.05559245      -0.36098343
O        4.53185000       6.37579000      -2.05141000      -0.88374892      -1.15336021       0.66982400
O        1.44900000       6.18122000      -7.15623000       0.34519026       0.29491490      -0.21606947
O        4.61005000       6.26765000      -7.15587000       0.02385105      -0.24497151      -0.09321463
O        3.27087000       7.49589000      -4.71699000      -1.01476115      -1.01199456       0.85427876
O        0.11549000       7.25689000      -4.54761000      -0.43741164       0.34568168       0.01455887
O        2.76982000       7.30533000      -9.80569000       0.79055043      -0.14655828       0.01752230
O        6.00371000       7.36828000      -9.82953000       0.05132451      -0.69678324      -0.18217043
O        0.16006000       9.11855000      -1.94337000       0.06104779       0.50512840      -0.50197846
O        3.32460000       9.34809000      -1.96706000      -0.08804877      -0.34616512      -0.74805784
O        0.26536000       9.13981000      -7.26746000      -0.71202862       0.05647886      -0.61984451
O        3.18782000       9.22242000      -7.29475000       0.13820428       0.05154207       0.35319916
O        1.77235000      10.44721000      -4.67497000      -0.70501886      -0.90650878       0.78973496
O        4.97410000      10.36273000      -4.82550000      -0.23181131      -0.87067581       0.80031467
O        1.65371000      10.38059000      -9.94451000      -0.41622345       0.06032007      -0.91264932
O        4.69482000      10.24258000      -9.75281000      -1.00727401       0.18468017       0.06764185
Zn       1.56967000       0.37493000      -0.00603000       0.00444125       0.97844784      -1.39755376
Zn       4.70901000       0.37493000      -0.00622000      -0.00302409       0.97708219      -1.39977466
Zn       1.56967000       0.37493000      -5.24059000       0.00493853       0.97470974      -1.42140022
Zn       4.70901000       0.37493000      -5.24077000      -0.00585075       0.97409944      -1.42237408
Zn       3.13933000       1.37281000      -2.62340000       0.00412736      -0.20231714       0.68721151
Zn       6.27867000       1.37281000      -2.62359000      -0.00554038      -0.26206480       0.67100215
Zn       3.13933000       1.37281000      -7.85796000       0.00067266      -0.18409519       0.70494311
Zn       6.27867000       1.37281000      -7.85814000      -0.00351680      -0.17617756       0.70976261
Zn       0.00000000       3.36856000      -0.00594000      -0.04354548      -0.61035208      -0.23510536
Zn       3.13934000       3.36856000      -0.00613000      -0.03673639      -0.59490387      -0.30132252
Zn       0.00000000       3.36856000      -5.24050000      -0.02493484      -0.51291617      -0.35572878
Zn       3.13934000       3.36856000      -5.24068000       0.02221409      -0.55508704      -0.32725142
Zn       1.56967000       4.36645000      -2.62331000       0.13547090       0.10656750       0.11062593
Zn       4.70900000       4.36645000      -2.62350000      -0.19674148       0.43068314       0.22724298
Zn       1.56967000       4.36645000      -7.85787000       0.03068851      -0.24454992       0.05803566
Zn       4.70900000       4.36645000      -7.85805000      -0.00578813       0.30962766       0.29284635
Zn       1.23127000       6.17158000     -10.46056000      -0.09064724       1.39866658       0.22955874
Zn       4.34384000       6.22949000     -10.43156000       0.55578976       1.06079175      -0.15441702
Zn       1.61127000       6.20996000      -5.21155000       0.40965259       0.83144920       0.18507323
Zn       4.71960000       6.26460000      -5.13270000       0.34980979       0.43244071      -0.35069638
Zn       2.91886000       7.45888000      -2.68457000       0.70830960      -0.32340820      -0.26047165
Zn       6.13618000       7.14238000      -2.53512000       1.42125763       0.88341581      -0.32762381
Zn       3.00028000       7.25131000      -7.77382000       0.20887326       0.37540861      -0.40643998
Zn       6.20411000       7.20636000      -7.83613000      -0.19037762       0.24969388      -0.73386567
Zn       6.23061000       9.53233000      -0.00514000       0.80693438      -0.68563637      -0.26843372
Zn       3.10404000       9.19600000      -0.07082000       0.44876859       0.37378420       1.36140066
Zn       0.18552000       9.16600000      -5.39020000       0.45695038       0.83678487       1.87483034
Zn       3.27548000       9.37472000      -5.27264000       0.13993062       0.86407693      -0.26357070
Zn       1.72379000      10.09448000      -2.76503000      -0.60157035      -0.10002551      -1.09070820
Zn       4.91961000       9.89617000      -2.94080000       0.27092724       0.13932435      -0.77685760
Zn       1.67115000      10.12739000      -8.15131000       0.54733898      -0.51651374       0.54398352
Zn       4.87877000       9.98877000      -7.90209000      -0.28237314      -0.47967593      -0.23556264
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.57591095 magmom=0.0001987 free_energy=-279.57608765 stress="-0.011089475042475917 0.0003197315972219185 -0.0006325874918171818 0.0003197315972219185 0.01691252200176906 -0.0019280969150938692 -0.0006325874918171818 -0.0019280969150938692 0.009884552042765647" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00980659       0.00998445       0.73670027
O        4.70901000       0.37493000      -1.99708000       0.00670702       0.02036807       0.73608195
O        1.56967000       0.37493000      -7.23145000      -0.00224819       0.01568304       0.71676349
O        4.70901000       0.37493000      -7.23163000      -0.00014113       0.00847026       0.71549971
O        3.13933000       1.37281000      -4.61426000       0.00198161      -0.14905461       0.10883443
O        6.27867000       1.37281000      -4.61445000       0.00013844      -0.12010419       0.11780568
O        3.13933000       1.37281000      -9.84882000      -0.01187352      -0.09077372       0.09882772
O        6.27867000       1.37281000      -9.84900000      -0.00468484      -0.08137103       0.09031868
O        0.00000000       3.36856000      -1.99680000      -0.03251280      -0.36458885       0.07988550
O        3.13934000       3.36856000      -1.99698000      -0.11914724      -0.56688287       0.10013246
O        0.00000000       3.36856000      -7.23136000      -0.03721468      -0.51235725      -0.02892460
O        3.13934000       3.36856000      -7.23154000      -0.05252250      -0.50502804      -0.02681834
O        1.56967000       4.36645000      -4.61417000       0.04625130      -0.46080771       0.28958357
O        4.70900000       4.36645000      -4.61435000      -0.00061240      -0.76536523       0.27640442
O        1.56967000       4.36645000      -9.84873000      -0.14532813      -0.14030665       0.15634350
O        4.70900000       4.36645000      -9.84891000      -0.12491334       0.15558404       0.07291541
O        1.49623000       6.29138000      -1.98760000      -0.01990293      -0.00677360       0.14790563
O        4.48193000       6.22998000      -2.03836000       0.06828355       0.66273239       0.64400675
O        1.48792000       6.19709000      -7.13635000      -0.20772928       0.12548645      -1.03513671
O        4.62200000       6.26443000      -7.10154000      -0.01201662      -0.05650931      -0.84463353
O        3.14988000       7.27690000      -4.66826000      -0.21831776       1.12051861       0.68804589
O        6.27529000       7.19733000      -4.70069000       0.82842153       0.95250291       1.02974574
O        2.85792000       7.26104000      -9.75788000      -0.18962158       0.41803412      -0.33964528
O        5.96074000       7.39987000      -9.82949000       0.86176931      -0.49213873      -0.15740343
O        0.10664000       9.14383000      -2.06890000       0.41970083       0.12744644       0.55956229
O        3.31936000       9.35908000      -2.05381000      -0.15338042      -0.38186054       0.53579640
O        0.21537000       9.15037000      -7.34961000       0.47657198      -0.13115280       0.64884468
O        3.22211000       9.16905000      -7.29791000      -0.39785253       0.58741972      -0.29337512
O        1.64698000      10.22034000      -4.67983000       0.38176781      -0.21668524      -0.06060465
O        4.99932000      10.21140000      -4.80007000      -1.43956667       0.43446261      -0.61928493
O        1.51727000      10.40734000     -10.10874000       1.51090951      -0.27688124       0.98634446
O        4.64097000      10.30077000      -9.84944000      -0.30855861      -0.57054185       0.73348079
Zn       1.56967000       0.37493000      -0.00603000       0.00285565       0.98448798      -1.41047292
Zn       4.70901000       0.37493000      -0.00622000      -0.00266736       0.98687230      -1.40917286
Zn       1.56967000       0.37493000      -5.24059000       0.00343328       0.99622677      -1.40362667
Zn       4.70901000       0.37493000      -5.24077000      -0.00514174       0.99617987      -1.40410728
Zn       3.13933000       1.37281000      -2.62340000      -0.00545150      -0.16366238       0.67949848
Zn       6.27867000       1.37281000      -2.62359000       0.00015433      -0.21781121       0.66348023
Zn       3.13933000       1.37281000      -7.85796000      -0.00034230      -0.17659496       0.71363816
Zn       6.27867000       1.37281000      -7.85814000      -0.00272911      -0.17252377       0.71586020
Zn       0.00000000       3.36856000      -0.00594000      -0.09471162      -0.60828215      -0.29629798
Zn       3.13934000       3.36856000      -0.00613000       0.03969107      -0.58269500      -0.36052122
Zn       0.00000000       3.36856000      -5.24050000      -0.01271431      -0.43150150      -0.27613566
Zn       3.13934000       3.36856000      -5.24068000       0.02103699      -0.48085673      -0.25456363
Zn       1.56967000       4.36645000      -2.62331000       0.11765626       0.21305171       0.04340562
Zn       4.70900000       4.36645000      -2.62350000      -0.11800153      -0.10057055       0.07376815
Zn       1.56967000       4.36645000      -7.85787000       0.01341603      -0.21765417       0.15789049
Zn       4.70900000       4.36645000      -7.85805000      -0.01649133       0.40165604       0.38018765
Zn       1.28562000       6.19817000     -10.45299000      -0.23370969       1.02616152      -0.01131804
Zn       4.40096000       6.27229000     -10.38150000       0.67670085       0.00623106      -0.60822505
Zn       1.63873000       6.21399000      -5.23038000      -0.41727994       0.33520649       0.70142816
Zn       4.71688000       6.23046000      -5.08331000      -0.41464856       0.04500248      -0.70890479
Zn       2.95327000       7.49237000      -2.64803000       0.35291277      -1.09907400      -0.44687679
Zn       6.11009000       7.19437000      -2.49152000       0.21169675       0.11646896      -0.77580975
Zn       2.98487000       7.25153000      -7.76540000       0.80368137      -0.26537144       0.02859001
Zn       6.21925000       7.22242000      -7.81587000      -0.42975055      -0.49580707      -0.42501002
Zn       6.25275000       9.46624000      -0.04635000      -1.04332688      -0.72723805      -0.37500090
Zn       3.14088000       9.13541000      -0.02724000       0.09294005       1.09596484       0.30200530
Zn       0.13984000       9.11770000      -5.36999000       1.04192291      -0.38536463       0.52070549
Zn       3.28843000       9.37827000      -5.35972000      -0.32452632      -0.05352012       0.73483006
Zn       1.71097000      10.07411000      -2.80529000      -0.54339877      -0.23274442      -0.41841064
Zn       4.92004000       9.88390000      -3.01074000      -0.29441109       0.11871366       0.41473733
Zn       1.66804000      10.04913000      -8.21841000       0.72833273      -0.08824329      -0.75232009
Zn       4.91265000       9.89270000      -7.94026000      -1.26167957       0.42778213      -1.65725387
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-278.92812548 magmom=0.0001337 free_energy=-278.92828723 stress="-0.015334906290001957 -0.0022544555407358496 -0.003479105591502587 -0.0022544555407358496 0.012099141660374927 -0.0025465694961662494 -0.003479105591502587 -0.0025465694961662494 0.002923885456311859" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00898557       0.00100568       0.71634259
O        4.70901000       0.37493000      -1.99708000       0.00328762       0.01697313       0.71500773
O        1.56967000       0.37493000      -7.23145000      -0.00099364       0.01335000       0.73806137
O        4.70901000       0.37493000      -7.23163000       0.00009092       0.01447961       0.73652326
O        3.13933000       1.37281000      -4.61426000       0.01158377      -0.09042428       0.09029219
O        6.27867000       1.37281000      -4.61445000      -0.01003366      -0.09342958       0.10011339
O        3.13933000       1.37281000      -9.84882000      -0.00493429      -0.15117772       0.11523096
O        6.27867000       1.37281000      -9.84900000      -0.00266233      -0.14906911       0.10840353
O        0.00000000       3.36856000      -1.99680000      -0.06143576      -0.41931526      -0.05486250
O        3.13934000       3.36856000      -1.99698000      -0.18813171      -0.59630518      -0.04628585
O        0.00000000       3.36856000      -7.23136000      -0.02919807      -0.45941751       0.10143386
O        3.13934000       3.36856000      -7.23154000      -0.05170442      -0.46397044       0.10480278
O        1.56967000       4.36645000      -4.61417000      -0.04549614      -0.19790414       0.02803255
O        4.70900000       4.36645000      -4.61435000      -0.00078774      -0.71477535       0.29895156
O        1.56967000       4.36645000      -9.84873000      -0.12440403       0.22042022      -0.03366877
O        4.70900000       4.36645000      -9.84891000      -0.05817616       0.15190029       0.19217292
O        1.38173000       6.33541000      -2.00366000       0.86785999      -0.59094725       0.42889881
O        4.39416000       6.17060000      -1.86563000       0.99687304       1.05008204      -0.64147076
O        1.49362000       6.24038000      -7.31106000      -0.16339546      -0.43884399       1.16778625
O        4.63289000       6.24751000      -7.20522000      -0.08767335       0.16054473       0.50259656
O        2.98662000       7.25696000      -4.46061000       1.84237177       0.33339620      -1.77801411
O        6.25968000       7.29309000      -4.64449000      -0.36326314      -1.37143379       0.80269913
O        2.94565000       7.29394000      -9.77213000      -0.27104508       0.00337172      -0.01439529
O        6.10505000       7.32991000      -9.86514000      -0.00588984       0.81058527       0.23423874
O        0.11520000       9.21946000      -2.10076000      -0.55470369      -0.02744900       0.70214362
O        3.27953000       9.29675000      -2.05818000       0.23446560       0.48737749       0.45087175
O        0.22116000       9.14345000      -7.33284000      -0.15345559       0.04146768       0.24989048
O        3.18258000       9.22378000      -7.35317000      -0.04262196      -0.44625313       0.16474430
O        1.59562000       9.91043000      -4.68164000       1.17647756       1.46566440      -0.31587774
O        4.77028000      10.11281000      -4.87970000       2.28695656       1.22945072       0.42089353
O        1.62662000      10.35636000     -10.13345000      -0.83508547      -0.52409608      -0.15555347
O        4.50638000      10.27597000      -9.79791000       1.89353240       0.17055740      -0.82390673
Zn       1.56967000       0.37493000      -0.00603000       0.00239867       1.00262399      -1.40460246
Zn       4.70901000       0.37493000      -0.00622000      -0.00128551       1.00389871      -1.40166746
Zn       1.56967000       0.37493000      -5.24059000       0.00230801       0.99136807      -1.41346098
Zn       4.70901000       0.37493000      -5.24077000      -0.00235704       0.98543967      -1.41244868
Zn       3.13933000       1.37281000      -2.62340000      -0.01063974      -0.14684675       0.72262865
Zn       6.27867000       1.37281000      -2.62359000       0.00358150      -0.19338836       0.70817460
Zn       3.13933000       1.37281000      -7.85796000      -0.00075436      -0.18630703       0.66913403
Zn       6.27867000       1.37281000      -7.85814000      -0.00086261      -0.18294617       0.67046387
Zn       0.00000000       3.36856000      -0.00594000      -0.04936821      -0.40514312      -0.23439641
Zn       3.13934000       3.36856000      -0.00613000       0.02443057      -0.36198356      -0.29216049
Zn       0.00000000       3.36856000      -5.24050000       0.08966032      -0.56527047      -0.33388276
Zn       3.13934000       3.36856000      -5.24068000      -0.07674351      -0.61139292      -0.31640471
Zn       1.56967000       4.36645000      -2.62331000       0.04550155       0.50067396       0.29961406
Zn       4.70900000       4.36645000      -2.62350000      -0.09128991       0.02567013       0.39868813
Zn       1.56967000       4.36645000      -7.85787000       0.02203278      -0.37211745      -0.09219514
Zn       4.70900000       4.36645000      -7.85805000      -0.01149817      -0.01260630       0.02100447
Zn       1.34135000       6.29309000     -10.44471000       0.62488971      -0.39103557      -0.40353529
Zn       4.51090000       6.32779000     -10.35628000       0.11386411      -0.75134241      -0.35383055
Zn       1.64191000       6.23676000      -5.22165000      -1.21646009      -0.17370876      -0.40739931
Zn       4.69663000       6.20204000      -5.06591000      -0.48662720       1.26008672      -0.69983576
Zn       3.01772000       7.46560000      -2.62283000      -0.28399295      -1.19042400       1.15067641
Zn       6.10230000       7.27210000      -2.48888000      -0.70709745      -0.48196697      -0.70350005
Zn       3.01627000       7.24332000      -7.75876000       0.86615643       0.35723632      -0.34381320
Zn       6.21129000       7.21823000      -7.82133000      -0.38174615       0.14361335      -0.45018356
Zn       6.23984000       9.34427000      -0.11773000      -0.29279319       0.62379576       0.56997871
Zn       3.18825000       9.12155000     -10.42258000      -0.68628450       0.34920513      -1.14502733
Zn       0.13110000       9.04696000      -5.30906000      -1.04255914       0.42608692      -1.06707506
Zn       3.27337000       9.37808000      -5.43097000      -2.45419433      -1.19599788      -0.15883872
Zn       1.66748000      10.03444000      -2.87900000       0.67792669      -0.22577240       0.84058227
Zn       4.90482000       9.87554000      -3.07405000      -0.80360579       0.02705257       0.72578307
Zn       1.70619000       9.94406000      -8.33664000      -0.25745841       0.13899404       0.25875892
Zn       4.88756000       9.79319000      -8.07766000       0.13544579       0.17669003       0.29267409
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.43912293 magmom=1.91e-05 free_energy=-279.43920905 stress="-0.0133447786170567 0.002888821250986014 0.00023898236625673273 0.002888821250986014 0.01440617021890824 -0.0026378466363400827 0.00023898236625673273 -0.0026378466363400827 0.0001881526955807643" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00100217       0.02629787       0.71106775
O        4.70901000       0.37493000      -1.99708000       0.00029186       0.02269040       0.71180517
O        1.56967000       0.37493000      -7.23145000      -0.00018128       0.02163165       0.73863952
O        4.70901000       0.37493000      -7.23163000      -0.00068186       0.01585782       0.73962070
O        3.13933000       1.37281000      -4.61426000       0.00536258      -0.10329321       0.10467130
O        6.27867000       1.37281000      -4.61445000      -0.00451578      -0.07360737       0.10740255
O        3.13933000       1.37281000      -9.84882000       0.00706613      -0.15160743       0.10370723
O        6.27867000       1.37281000      -9.84900000      -0.00944994      -0.14998690       0.10247618
O        0.00000000       3.36856000      -1.99680000      -0.13686539      -0.39148175      -0.05733948
O        3.13934000       3.36856000      -1.99698000      -0.00345693      -0.41020917      -0.06136757
O        0.00000000       3.36856000      -7.23136000      -0.08807717      -0.47046712       0.11713687
O        3.13934000       3.36856000      -7.23154000      -0.00082809      -0.45626895       0.11209313
O        1.56967000       4.36645000      -4.61417000       0.05662128      -0.00055251       0.06825317
O        4.70900000       4.36645000      -4.61435000      -0.00915214      -0.39869400       0.32050123
O        1.56967000       4.36645000      -9.84873000      -0.09186656       0.39558239      -0.02087686
O        4.70900000       4.36645000      -9.84891000       0.00650358       0.38362103       0.13803221
O        1.42718000       6.28344000      -1.94747000       0.29312682       0.23084954      -0.39048479
O        4.52396000       6.32745000      -1.81618000       0.56992044      -0.66652460      -0.74869807
O        1.47586000       6.22128000      -7.27265000       0.34001856       0.32758139       0.82262080
O        4.63244000       6.25492000      -7.22252000       0.24178559      -0.22671208       0.65247808
O        3.17257000       7.33081000      -4.55959000      -0.75908947      -0.05513138      -0.29653258
O        6.21809000       7.18158000      -4.43056000       0.55329988       0.00550612      -1.13876158
O        2.99590000       7.32491000      -9.78650000       0.58254488      -0.49906840       0.35346042
O        6.24138000       7.40782000      -9.84804000      -0.87058597      -0.16886374       0.38839283
O        0.04165000       9.29262000      -2.02511000       0.17337512      -0.25178653      -1.33534770
O        3.27415000       9.30894000      -1.97557000      -0.05241955      -0.14568796      -0.66100098
O        0.20978000       9.13229000      -7.26489000      -0.36348833      -0.07542142      -0.74480965
O        3.14894000       9.20241000      -7.39185000       0.70631188      -0.32789295      -0.16063167
O        1.68159000       9.88419000      -4.72104000      -1.70342798       1.20662504       0.45192949
O        4.85571000      10.22647000      -4.94233000      -0.28307410      -0.48031519       0.44313694
O        1.60362000      10.21272000     -10.19230000      -0.49540605       0.23500134      -0.39139742
O        4.72550000      10.26374000      -9.93126000      -0.18667374       0.06370958      -0.25386770
Zn       1.56967000       0.37493000      -0.00603000      -0.00142973       1.00227219      -1.39071283
Zn       4.70901000       0.37493000      -0.00622000       0.00180682       0.99466557      -1.39170711
Zn       1.56967000       0.37493000      -5.24059000       0.00196212       0.98336491      -1.41617825
Zn       4.70901000       0.37493000      -5.24077000      -0.00227317       0.98011118      -1.41613378
Zn       3.13933000       1.37281000      -2.62340000       0.00012304      -0.20289468       0.69816039
Zn       6.27867000       1.37281000      -2.62359000      -0.00447483      -0.21050416       0.69822699
Zn       3.13933000       1.37281000      -7.85796000      -0.00080764      -0.18658831       0.67356293
Zn       6.27867000       1.37281000      -7.85814000      -0.00150114      -0.18138716       0.67289345
Zn       0.00000000       3.36856000      -0.00594000       0.07988891      -0.35760767      -0.19720764
Zn       3.13934000       3.36856000      -0.00613000      -0.08881611      -0.31776090      -0.21365490
Zn       0.00000000       3.36856000      -5.24050000       0.06025068      -0.54351440      -0.33147662
Zn       3.13934000       3.36856000      -5.24068000      -0.06715235      -0.59587625      -0.32110164
Zn       1.56967000       4.36645000      -2.62331000      -0.02449583       0.42868949       0.28892146
Zn       4.70900000       4.36645000      -2.62350000      -0.07518907       0.33771462       0.47105519
Zn       1.56967000       4.36645000      -7.85787000       0.02785341      -0.36102185      -0.18379322
Zn       4.70900000       4.36645000      -7.85805000      -0.01046501      -0.15585861       0.03741140
Zn       1.43420000       6.37086000     -10.45783000       0.55549272      -1.11184782      -0.24091464
Zn       4.63617000       6.34722000     -10.34810000      -0.12732004      -0.52344482       0.16102080
Zn       1.58314000       6.25507000      -5.22686000      -0.04330158       0.39538441       0.24549295
Zn       4.64587000       6.23321000      -5.08885000       0.13368377       0.18842844      -0.76557201
Zn       3.06902000       7.37377000      -2.55066000      -0.75828882      -0.05894588      -0.26518536
Zn       6.06492000       7.32585000      -2.52078000       0.69462096      -0.41040086       0.45011854
Zn       3.09063000       7.24784000      -7.76966000      -0.53375347      -0.21191282      -0.31590235
Zn       6.18454000       7.21903000      -7.85132000       0.36984075       0.29873205      -0.08282691
Zn       6.20439000       9.24562000      -0.15975000       0.45249117       0.80641397       0.80686459
Zn       3.20994000       9.13722000     -10.40486000       0.21133920       0.94779972      -1.46669939
Zn       0.08413000       8.99090000      -5.29096000      -0.29447078       0.53800779      -0.27094887
Zn       3.17467000       9.32348000      -5.50326000       2.01963025      -0.34036542       0.40720548
Zn       1.65156000       9.97582000      -2.91306000       0.44406209      -0.41899274       1.25471243
Zn       4.84273000       9.86911000      -3.09824000      -0.90779231       0.29933647       0.01994214
Zn       1.73093000       9.83879000      -8.44274000      -1.21469009       0.21280083       1.29448652
Zn       4.86079000       9.70011000      -8.20465000       0.62718993       0.34382124       1.16363072
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.07654355 magmom=0.0001462 free_energy=-279.07690452 stress="-0.014690680867785634 0.001443812055405571 0.0011188607839658223 0.001443812055405571 0.014238228266375164 -0.003173611419608103 0.0011188607839658223 -0.003173611419608103 0.0020639531915955917" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00262698       0.03698478       0.72671310
O        4.70901000       0.37493000      -1.99708000      -0.00098092       0.03179559       0.72707434
O        1.56967000       0.37493000      -7.23145000       0.00087995       0.02333982       0.71926158
O        4.70901000       0.37493000      -7.23163000      -0.00001306       0.02690545       0.71990782
O        3.13933000       1.37281000      -4.61426000       0.00469938      -0.13626202       0.11757472
O        6.27867000       1.37281000      -4.61445000      -0.00445333      -0.10791574       0.11657181
O        3.13933000       1.37281000      -9.84882000       0.00746296      -0.10063922       0.09096154
O        6.27867000       1.37281000      -9.84900000      -0.00606629      -0.10557124       0.09300455
O        0.00000000       3.36856000      -1.99680000      -0.05899544      -0.36029832       0.04114506
O        3.13934000       3.36856000      -1.99698000       0.04867138      -0.33922513       0.04583399
O        0.00000000       3.36856000      -7.23136000      -0.03534436      -0.46159159       0.01717886
O        3.13934000       3.36856000      -7.23154000       0.00072146      -0.44476024       0.00473708
O        1.56967000       4.36645000      -4.61417000       0.14656752      -0.05641935       0.21154079
O        4.70900000       4.36645000      -4.61435000      -0.11121753      -0.16486560       0.31550978
O        1.56967000       4.36645000      -9.84873000      -0.08292613       0.64864205       0.03044869
O        4.70900000       4.36645000      -9.84891000       0.06342911       0.40244942       0.10447083
O        1.53310000       6.27584000      -1.95775000      -0.38628059       0.21929066      -0.09764680
O        4.70122000       6.32728000      -1.89303000      -1.21138045      -1.15207787       0.48040849
O        1.51844000       6.25542000      -7.11256000       0.02954398       0.06983161      -1.48563824
O        4.67586000       6.22861000      -7.12550000       0.15484392      -0.04474306      -0.56807630
O        3.18751000       7.41049000      -4.73407000      -1.05010488      -0.08344853       1.14491927
O        6.26514000       7.06321000      -4.44308000      -0.38168802       1.14001464      -0.58293866
O        3.13282000       7.27517000      -9.75188000      -0.18476421       0.28248726      -0.46424586
O        6.21618000       7.43756000      -9.77626000       0.66286627      -0.97321112      -0.68902910
O        6.27795000       9.29247000      -2.15008000       0.11961314      -0.63208697       0.36718768
O        3.26298000       9.28930000      -2.01066000      -0.01917882      -0.76241711      -0.22795558
O        0.14452000       9.11547000      -7.32884000       0.64472176       0.06998816       0.06582916
O        3.22896000       9.13699000      -7.45542000      -0.51903901       0.58981850      -0.03466431
O        1.54492000      10.08647000      -4.72793000       0.67425768      -0.31689633      -0.40814549
O        4.92142000      10.27076000      -4.90579000      -1.35486138      -0.64222450      -0.40998656
O        1.52149000      10.12940000     -10.29323000       1.10479115       0.25563793       0.88048942
O        4.84018000      10.30686000     -10.07693000      -1.67159782      -0.06929735       1.34590099
Zn       1.56967000       0.37493000      -0.00603000      -0.00380845       0.98651567      -1.39999757
Zn       4.70901000       0.37493000      -0.00622000       0.00367670       0.98050459      -1.40100779
Zn       1.56967000       0.37493000      -5.24059000       0.00442915       0.98783201      -1.40913839
Zn       4.70901000       0.37493000      -5.24077000      -0.00407792       0.98485062      -1.40820503
Zn       3.13933000       1.37281000      -2.62340000       0.00162637      -0.22997415       0.65799947
Zn       6.27867000       1.37281000      -2.62359000      -0.00153052      -0.22170829       0.66614806
Zn       3.13933000       1.37281000      -7.85796000      -0.00152939      -0.19323464       0.70237763
Zn       6.27867000       1.37281000      -7.85814000       0.00087959      -0.18937678       0.69912501
Zn       0.00000000       3.36856000      -0.00594000       0.07370395      -0.46361993      -0.24212435
Zn       3.13934000       3.36856000      -0.00613000      -0.07178943      -0.42171520      -0.24253794
Zn       0.00000000       3.36856000      -5.24050000       0.04663745      -0.40935982      -0.25831708
Zn       3.13934000       3.36856000      -5.24068000      -0.06460088      -0.46900793      -0.24783835
Zn       1.56967000       4.36645000      -2.62331000      -0.05678420       0.13679355       0.02449470
Zn       4.70900000       4.36645000      -2.62350000       0.03458209       0.20195378       0.17262931
Zn       1.56967000       4.36645000      -7.85787000      -0.00538898       0.15089752       0.14022944
Zn       4.70900000       4.36645000      -7.85805000      -0.00491904      -0.13861970       0.19203368
Zn       1.54300000       6.38301000      -0.01121000      -0.15824223      -0.66356138       0.34114319
Zn       4.73837000       6.33174000     -10.33937000      -0.34226731      -0.95295654      -0.55162232
Zn       1.52817000       6.28708000      -5.21687000       0.84300889      -0.17432321       0.67550236
Zn       4.61413000       6.26786000      -5.14753000       0.55112063      -0.51170353      -0.11302173
Zn       3.08060000       7.28725000      -2.49208000       0.15130487       0.49347051      -0.96704120
Zn       6.07412000       7.35875000      -2.53741000       1.78410238       0.24396532      -0.37309113
Zn       3.13418000       7.23618000      -7.79195000      -0.55223241      -1.10175837       0.34207059
Zn       6.17873000       7.22886000      -7.87664000       0.72382746      -0.66327516       1.02210314
Zn       6.20027000       9.19110000      -0.17204000       0.42126959       0.18276940      -0.98639987
Zn       3.23457000       9.19645000     -10.46458000       0.32458341       0.74616173      -0.92234316
Zn       0.02570000       8.97170000      -5.29490000       0.39862078       0.57911642      -0.03826260
Zn       3.14911000       9.26046000      -5.53678000       0.23430769       1.13015724       1.44384514
Zn       1.66232000       9.90468000      -2.88235000       0.13104747       0.07883347      -0.13128382
Zn       4.74107000       9.87867000      -3.11697000      -0.50377346       0.45661670       0.00326621
Zn       1.69410000       9.75686000      -8.47402000      -0.76179562       0.26592156       0.75732299
Zn       4.87035000       9.64052000      -8.26281000       0.21720697       1.35459994      -0.54640121
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.54454113 magmom=7.2e-05 free_energy=-279.54467868 stress="-0.015003199933099412 -0.0023642043273035883 1.679932140475283e-05 -0.0023642043273035883 0.01116275168905523 -0.00282901076020994 1.679932140475283e-05 -0.00282901076020994 0.004087989529350146" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00180533       0.00968704       0.72701355
O        4.70901000       0.37493000      -1.99708000      -0.00160225       0.03477332       0.72433015
O        1.56967000       0.37493000      -7.23145000       0.00246964       0.02234899       0.72443389
O        4.70901000       0.37493000      -7.23163000      -0.00128799       0.03548053       0.72445624
O        3.13933000       1.37281000      -4.61426000      -0.00092442      -0.10845617       0.09827714
O        6.27867000       1.37281000      -4.61445000      -0.00376097      -0.09508245       0.09887317
O        3.13933000       1.37281000      -9.84882000       0.01012379      -0.11488197       0.10973046
O        6.27867000       1.37281000      -9.84900000      -0.00560726      -0.12691957       0.10849434
O        0.00000000       3.36856000      -1.99680000       0.06828229      -0.47425081       0.02057285
O        3.13934000       3.36856000      -1.99698000      -0.10507297      -0.46575012       0.02676825
O        0.00000000       3.36856000      -7.23136000       0.02998647      -0.43977846       0.03066659
O        3.13934000       3.36856000      -7.23154000      -0.00664006      -0.39687522       0.02434503
O        1.56967000       4.36645000      -4.61417000       0.02880314       0.21803481       0.08141589
O        4.70900000       4.36645000      -4.61435000      -0.14263571       0.10578069       0.10129206
O        1.56967000       4.36645000      -9.84873000       0.02748117       0.48123452      -0.02000268
O        4.70900000       4.36645000      -9.84891000       0.06153520      -0.14627308       0.29814344
O        1.53040000       6.31011000      -1.99369000      -0.78660880      -0.35126931       0.05529590
O        4.67255000       6.14417000      -1.90184000       0.24621378       1.42846417      -0.22692791
O        1.56188000       6.29916000      -7.21231000      -0.30621698      -0.72986157       0.19149194
O        4.74407000       6.19854000      -7.14451000      -0.41576460       0.20459657      -0.43825427
O        2.99231000       7.44916000      -4.65314000       1.07882812      -0.92899652       0.55432436
O        6.21975000       7.19773000      -4.59328000      -0.57360124       0.06954070       0.50884454
O        3.23389000       7.28209000      -9.80497000      -0.24088516       0.27556268      -0.25806075
O        0.04273000       7.28881000      -9.83621000       0.26235700       0.64151830      -0.12766403
O        6.25578000       9.20012000      -2.21610000      -0.43154767       1.07507317       0.67216231
O        3.25142000       9.12106000      -2.08939000       0.07409381       0.28327262       0.46985522
O        0.18072000       9.10971000      -7.37982000      -0.65490902      -0.14786776       0.71807450
O        3.21892000       9.17170000      -7.51091000      -0.08990078      -0.38012449       0.72100369
O        1.51905000      10.21524000      -4.78880000       0.16443946      -0.87312937       0.89072028
O        4.70975000      10.17104000      -4.94762000       0.69198243       0.08609549       0.06160150
O        1.60823000      10.11041000     -10.23977000      -1.01383376       0.18240268      -0.33476814
O        4.66008000      10.34086000      -9.97478000       1.64319408       0.23961266      -1.12972738
Zn       1.56967000       0.37493000      -0.00603000      -0.00320385       0.98738750      -1.41313247
Zn       4.70901000       0.37493000      -0.00622000       0.00166445       0.98467838      -1.40847760
Zn       1.56967000       0.37493000      -5.24059000       0.00225693       0.98497348      -1.40490862
Zn       4.70901000       0.37493000      -5.24077000      -0.00243660       0.98644746      -1.40432439
Zn       3.13933000       1.37281000      -2.62340000      -0.00796040      -0.19072493       0.69199768
Zn       6.27867000       1.37281000      -2.62359000       0.00646548      -0.18645911       0.69689528
Zn       3.13933000       1.37281000      -7.85796000      -0.00288759      -0.21534306       0.67966722
Zn       6.27867000       1.37281000      -7.85814000       0.00306669      -0.20249818       0.68134754
Zn       0.00000000       3.36856000      -0.00594000       0.07504302      -0.47923132      -0.28337238
Zn       3.13934000       3.36856000      -0.00613000      -0.06096855      -0.44285514      -0.28029479
Zn       0.00000000       3.36856000      -5.24050000       0.00366425      -0.45781106      -0.26460738
Zn       3.13934000       3.36856000      -5.24068000      -0.01519404      -0.50465048      -0.24101786
Zn       1.56967000       4.36645000      -2.62331000      -0.06010042       0.08529678       0.13785834
Zn       4.70900000       4.36645000      -2.62350000       0.05623150      -0.50794545      -0.08542229
Zn       1.56967000       4.36645000      -7.85787000      -0.02037646       0.14545858       0.09445481
Zn       4.70900000       4.36645000      -7.85805000       0.00188401      -0.46080594       0.02758559
Zn       1.63971000       6.35204000      -0.01552000       0.18475506      -0.66720518       0.21688110
Zn       4.81050000       6.26354000     -10.36087000      -0.67973519      -0.53361080      -0.61696747
Zn       1.52346000       6.30376000      -5.18077000       0.37299318      -0.64613403      -0.36145093
Zn       4.61043000       6.27451000      -5.20837000      -0.53460519       0.07551021       0.63615541
Zn       3.10004000       7.22970000      -2.49417000       0.71184871      -0.34988767      -1.10860989
Zn       6.16740000       7.37841000      -2.56562000      -0.01711222      -2.24327705      -0.45173731
Zn       3.14544000       7.17418000      -7.80046000       0.19677518       0.33887664      -0.36090285
Zn       6.21442000       7.20683000      -7.85265000       0.65785957      -0.18618536      -0.00353122
Zn       6.22124000       9.16040000      -0.22383000      -0.08033735       0.96098115       0.22280309
Zn       3.27248000       9.28687000      -0.10550000      -0.40648222      -0.80143797      -0.43915636
Zn       6.27129000       8.99327000      -5.30328000       0.61033396       1.77711316      -0.35562808
Zn       3.14402000       9.25995000      -5.49746000      -1.15038680       0.61706143      -0.15139189
Zn       1.67724000       9.84389000      -2.86074000      -0.44797070       0.56143579      -1.66903299
Zn       4.62132000       9.91084000      -3.13421000       0.59085635       0.12669667      -0.04660828
Zn       1.61875000       9.69553000      -8.45474000       0.39171563       0.40987049       0.61969275
Zn       4.89395000       9.65327000      -8.32853000       0.01154759       0.42031293       1.43845410
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.60609386 magmom=2.5e-06 free_energy=-279.60617327 stress="-0.013447044633095673 -0.00039099822196082313 -0.001721450784010841 -0.00039099822196082313 0.0112843039121196 -0.0027119817650506067 -0.001721450784010841 -0.0027119817650506067 0.002826260682632475" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00599825       0.01477533       0.72779597
O        4.70901000       0.37493000      -1.99708000      -0.00780589       0.02689761       0.72564970
O        1.56967000       0.37493000      -7.23145000       0.00261670       0.03091470       0.72600358
O        4.70901000       0.37493000      -7.23163000      -0.00259438       0.02790146       0.72720243
O        3.13933000       1.37281000      -4.61426000      -0.00712549      -0.10442100       0.10171211
O        6.27867000       1.37281000      -4.61445000       0.00193716      -0.10883313       0.09833447
O        3.13933000       1.37281000      -9.84882000       0.01549357      -0.10710136       0.10786450
O        6.27867000       1.37281000      -9.84900000      -0.00629626      -0.10199865       0.11038793
O        0.00000000       3.36856000      -1.99680000      -0.01706315      -0.57051076       0.03565193
O        3.13934000       3.36856000      -1.99698000      -0.09276884      -0.44625729       0.02736039
O        0.00000000       3.36856000      -7.23136000      -0.01746362      -0.48674313       0.01845108
O        3.13934000       3.36856000      -7.23154000       0.03154226      -0.44558351       0.02305866
O        1.56967000       4.36645000      -4.61417000      -0.08928196       0.17163313      -0.01385888
O        4.70900000       4.36645000      -4.61435000      -0.10828585       0.18720609      -0.04830250
O        1.56967000       4.36645000      -9.84873000       0.15594499       0.08767352      -0.05437093
O        4.70900000       4.36645000      -9.84891000      -0.00002782      -0.78031041       0.37829016
O        1.40760000       6.26808000      -2.01358000       1.48056734      -0.61640382       0.34565913
O        4.67638000       6.20652000      -1.94868000       0.66302752      -0.01404998       0.03856240
O        1.56051000       6.20673000      -7.29781000       0.30566820       0.13606631       1.27694520
O        4.73132000       6.21053000      -7.25085000      -0.05168107      -0.02913736       0.60554748
O        2.99993000       7.30220000      -4.46406000       0.48915603       0.08495552      -1.48223570
O        6.05744000       7.34817000      -4.63381000       1.21750567      -1.13471504       0.24104063
O        3.28988000       7.34927000      -9.91605000       0.13908833      -0.22107781       0.40956175
O        0.17868000       7.25475000      -9.93026000      -1.06370743       0.45694676       0.67889469
O        6.15531000       9.27658000      -2.17233000       0.30408201      -0.14464268      -0.92665951
O        3.23918000       9.01996000      -2.09312000      -0.51675628       0.92053566      -0.48409890
O        0.10539000       9.07801000      -7.28722000      -0.13972453      -0.03014876      -0.32315574
O        3.17800000       9.14174000      -7.43013000       0.19867664      -0.40242033      -0.13873863
O        1.53959000      10.16905000      -4.69319000      -0.26970066       0.02665026      -0.76671325
O        4.65332000      10.11269000      -4.96908000       0.73311350       0.84971242       0.26091636
O        1.54975000      10.12862000     -10.21281000       0.51155598      -0.02969476       0.43512976
O        4.76618000      10.38825000     -10.05022000       0.31921972      -0.55830674       0.13776181
Zn       1.56967000       0.37493000      -0.00603000      -0.00278047       0.98439346      -1.41439953
Zn       4.70901000       0.37493000      -0.00622000       0.00047151       0.97852011      -1.41124355
Zn       1.56967000       0.37493000      -5.24059000      -0.00221899       0.98063414      -1.40706655
Zn       4.70901000       0.37493000      -5.24077000       0.00185193       0.98374921      -1.40856097
Zn       3.13933000       1.37281000      -2.62340000      -0.00468137      -0.21212469       0.69298197
Zn       6.27867000       1.37281000      -2.62359000       0.00052250      -0.17362351       0.70563699
Zn       3.13933000       1.37281000      -7.85796000      -0.00113025      -0.21295359       0.68817980
Zn       6.27867000       1.37281000      -7.85814000       0.00033054      -0.19929491       0.69187433
Zn       0.00000000       3.36856000      -0.00594000       0.13961598      -0.54232796      -0.32825630
Zn       3.13934000       3.36856000      -0.00613000      -0.10390228      -0.55676264      -0.27972240
Zn       0.00000000       3.36856000      -5.24050000      -0.04010433      -0.48894539      -0.27842486
Zn       3.13934000       3.36856000      -5.24068000       0.03283794      -0.53989916      -0.26327819
Zn       1.56967000       4.36645000      -2.62331000      -0.09777581       0.01557916       0.17098031
Zn       4.70900000       4.36645000      -2.62350000       0.09227634      -0.12832960       0.02282159
Zn       1.56967000       4.36645000      -7.85787000      -0.03101270      -0.64195801      -0.10460081
Zn       4.70900000       4.36645000      -7.85805000       0.02158553      -0.66544988       0.03830159
Zn       1.75029000       6.28100000      -0.00940000       0.00974201      -0.10371014      -0.15948205
Zn       4.85090000       6.16849000     -10.41833000      -0.04471792       1.30049334      -0.35103264
Zn       1.54022000       6.28620000      -5.15973000      -0.82902765      -0.02878896      -0.39151209
Zn       4.58077000       6.28142000      -5.23930000      -0.34054508      -0.18237206       0.22135900
Zn       3.15180000       7.15022000      -2.55568000      -0.54109426      -0.56839753       0.14841719
Zn       6.26621000       7.29984000      -2.62137000      -1.20014408       0.41179481      -0.40072970
Zn       3.16181000       7.12460000      -7.82941000      -0.18681170       1.09274814      -1.07462813
Zn       0.00887000       7.17178000      -7.82576000       0.05763547       0.25029897      -1.03446929
Zn       6.23822000       9.17864000      -0.26817000      -0.13674390       0.24711983       0.60344342
Zn       3.29132000       9.34942000      -0.23657000      -0.46221457       0.07388310       1.26156684
Zn       6.27117000       9.11471000      -5.33062000       0.33566690       1.21302693       0.08916387
Zn       3.06964000       9.28916000      -5.46203000      -0.78254363      -0.34190039      -0.46143886
Zn       1.66772000       9.80615000      -2.91799000      -0.81935666      -0.19608363       0.80817358
Zn       4.52823000       9.95023000      -3.15240000       1.03630720      -0.24508589       0.40596655
Zn       1.55988000       9.65527000      -8.40331000       0.69550958       0.38555253      -0.18982494
Zn       4.91355000       9.69872000      -8.33230000      -0.98245841       0.42070193       0.41015575
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.4599911 magmom=2.29e-05 free_energy=-279.46005649 stress="-0.014333743959222803 0.0023642849426354583 3.7920419765995376e-05 0.0023642849426354583 0.012862154073693996 -0.0036115189953968905 3.7920419765995376e-05 -0.0036115189953968905 0.000924217193520541" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00727798       0.04195325       0.73941306
O        4.70901000       0.37493000      -1.99708000      -0.00784498       0.02041896       0.74161671
O        1.56967000       0.37493000      -7.23145000       0.00066390       0.02503234       0.71245839
O        4.70901000       0.37493000      -7.23163000       0.00010337       0.01558816       0.71353898
O        3.13933000       1.37281000      -4.61426000      -0.00732564      -0.12647352       0.12514266
O        6.27867000       1.37281000      -4.61445000       0.00246970      -0.14580432       0.11740245
O        3.13933000       1.37281000      -9.84882000       0.00786814      -0.06781499       0.08358170
O        6.27867000       1.37281000      -9.84900000       0.00393634      -0.07078421       0.09008216
O        0.00000000       3.36856000      -1.99680000      -0.06716911      -0.54199587       0.11458050
O        3.13934000       3.36856000      -1.99698000       0.09657114      -0.38458049       0.11380304
O        0.00000000       3.36856000      -7.23136000      -0.02633797      -0.56274199      -0.06182074
O        3.13934000       3.36856000      -7.23154000       0.05437594      -0.58506447      -0.05044577
O        1.56967000       4.36645000      -4.61417000      -0.05537784      -0.27689645       0.20540153
O        4.70900000       4.36645000      -4.61435000      -0.05862395      -0.01860053       0.10493968
O        1.56967000       4.36645000      -9.84873000       0.12883063      -0.05509067       0.14224956
O        4.70900000       4.36645000      -9.84891000      -0.02195074      -0.69772434       0.24186882
O        1.54155000       6.15185000      -1.96978000       0.20215952       1.11233126       0.10851949
O        4.80852000       6.29402000      -1.98342000      -0.29642110      -0.90471198       0.15650126
O        1.60621000       6.15009000      -7.12991000       0.18115811       0.71742678      -0.44081246
O        4.71361000       6.22146000      -7.24334000       0.48648257      -0.11561087       0.13055773
O        3.10431000       7.18660000      -4.54737000      -1.00148219       1.29225452      -0.01452884
O        6.14630000       7.27421000      -4.63082000       0.64220563       0.09529594      -0.41288434
O        3.35638000       7.37524000      -9.94950000      -0.32638161      -0.37417489       0.19992633
O        0.12676000       7.31465000      -9.89125000       0.30965796      -0.43509497       0.08097895
O        6.12199000       9.34533000      -2.26746000       0.48965186      -0.87741802       0.37330122
O        3.13570000       9.09522000      -2.17291000       0.47306326      -0.57547883       0.25588362
O        6.27229000       9.03638000      -7.26088000       0.78127271       0.17259806      -0.73150098
O        3.17612000       9.03817000      -7.37109000      -0.03032949       0.53692299      -0.54886723
O        1.51903000      10.13938000      -4.72950000       0.25758544       1.22471526       0.09280221
O        4.72697000      10.25023000      -4.93530000      -1.47801081       0.17081645      -0.40538891
O        1.57660000      10.14671000     -10.11959000       0.64250499      -0.08934523      -0.17745977
O        4.92617000      10.35737000     -10.10885000      -1.68884875      -0.08273637       0.91760424
Zn       1.56967000       0.37493000      -0.00603000      -0.00174647       0.97713126      -1.40910817
Zn       4.70901000       0.37493000      -0.00622000      -0.00106724       0.97394384      -1.41233005
Zn       1.56967000       0.37493000      -5.24059000      -0.00236949       0.99151091      -1.40652170
Zn       4.70901000       0.37493000      -5.24077000       0.00165656       0.99333766      -1.40763590
Zn       3.13933000       1.37281000      -2.62340000       0.00609339      -0.23529954       0.65023093
Zn       6.27867000       1.37281000      -2.62359000      -0.00634783      -0.19013811       0.66453519
Zn       3.13933000       1.37281000      -7.85796000       0.00158776      -0.17442098       0.73163357
Zn       6.27867000       1.37281000      -7.85814000      -0.00222999      -0.17787268       0.73076027
Zn       0.00000000       3.36856000      -0.00594000       0.08594921      -0.65243342      -0.34877959
Zn       3.13934000       3.36856000      -0.00613000      -0.02477185      -0.72829061      -0.28942870
Zn       0.00000000       3.36856000      -5.24050000      -0.02873672      -0.40374103      -0.25171154
Zn       3.13934000       3.36856000      -5.24068000       0.00697300      -0.46174709      -0.25757359
Zn       1.56967000       4.36645000      -2.62331000      -0.10343308      -0.86688449      -0.27900691
Zn       4.70900000       4.36645000      -2.62350000       0.12712631      -0.02267857      -0.08874690
Zn       1.56967000       4.36645000      -7.85787000      -0.02465801      -0.59066728       0.07848101
Zn       4.70900000       4.36645000      -7.85805000       0.01622944      -0.34817301       0.22741729
Zn       1.85748000       6.20640000      -0.00835000      -0.80174751       0.96906308       0.26167154
Zn       4.88592000       6.13938000      -0.02570000       0.16796376       1.51942494       0.20397078
Zn       1.51415000       6.26397000      -5.16052000      -0.55414591       0.13644327      -0.04518037
Zn       4.54012000       6.27604000      -5.25949000       1.41832049      -0.55490706      -0.42859143
Zn       3.17842000       7.04406000      -2.61545000      -0.27799279       0.61322443       0.01027495
Zn       0.03490000       7.22473000      -2.69683000       0.17988244       0.76474401      -0.04612882
Zn       3.16947000       7.13100000      -7.91597000      -0.26973673       0.31370811      -0.58249607
Zn       0.08643000       7.14588000      -7.85207000      -0.33101008      -0.22013178      -0.53131429
Zn       6.25468000       9.20852000      -0.28789000       0.80968041      -0.48781962      -0.31872320
Zn       3.28522000       9.40849000      -0.30222000       0.03542410       0.21897890       1.46226463
Zn       0.00947000       9.29686000      -5.35466000      -0.88643351      -0.90044410       0.07748615
Zn       2.95900000       9.29929000      -5.45491000       2.08858017      -0.32429884      -0.47629966
Zn       1.60831000       9.76302000      -2.94149000      -1.43824970       0.36428342       0.40416368
Zn       4.49269000       9.97722000      -3.15250000       0.87213691      -0.11323779       0.15598281
Zn       1.54062000       9.63494000      -8.35573000       0.43309529      -0.03412455       0.43928191
Zn       4.88147000       9.76456000      -8.30658000      -1.19775734       0.21430574      -0.23702305
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.41870663 magmom=7.18e-05 free_energy=-279.41876636 stress="-0.013784042372914397 -0.0012093605691440633 0.002409440657093378 -0.0012093605691440633 0.015268793341763386 -0.002741963415872608 0.002409440657093378 -0.002741963415872608 0.0015720406959517158" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00734728       0.03897590       0.72984381
O        4.70901000       0.37493000      -1.99708000      -0.00142267       0.03918174       0.73040006
O        1.56967000       0.37493000      -7.23145000       0.00024975       0.01726561       0.72317436
O        4.70901000       0.37493000      -7.23163000       0.00309237       0.02236978       0.72229999
O        3.13933000       1.37281000      -4.61426000      -0.00296369      -0.12331114       0.12292685
O        6.27867000       1.37281000      -4.61445000      -0.00119077      -0.10637870       0.11587061
O        3.13933000       1.37281000      -9.84882000      -0.00039963      -0.09207459       0.08603624
O        6.27867000       1.37281000      -9.84900000       0.01303843      -0.09102887       0.09238803
O        0.00000000       3.36856000      -1.99680000       0.09861138      -0.48953106       0.05902718
O        3.13934000       3.36856000      -1.99698000       0.08339910      -0.41549669       0.06145954
O        0.00000000       3.36856000      -7.23136000       0.09409381      -0.53789572       0.00015499
O        3.13934000       3.36856000      -7.23154000       0.02272309      -0.57143272      -0.00237879
O        1.56967000       4.36645000      -4.61417000       0.02537640      -0.38384684       0.34946262
O        4.70900000       4.36645000      -4.61435000      -0.09362489       0.02604843       0.13110457
O        1.56967000       4.36645000      -9.84873000       0.06353273      -0.17493305       0.24725573
O        4.70900000       4.36645000      -9.84891000       0.03359121      -0.21624041       0.02788842
O        1.71363000       6.21110000      -1.90706000      -1.63974044      -0.22012330      -0.50556445
O        4.89473000       6.20435000      -2.00340000      -0.52267613       0.22123372      -0.50848564
O        1.69794000       6.23509000      -7.07726000      -0.05645434      -0.42690816      -1.47044614
O        4.78778000       6.21712000      -7.21314000      -0.14976341       0.14996139      -0.61415989
O        3.05570000       7.32655000      -4.67794000       0.50087282       0.06005057       0.65263209
O        0.03858000       7.24535000      -4.68379000      -2.06762206       1.33444522       0.16408949
O        3.36324000       7.32456000      -9.94157000       0.12914253       0.01228170      -0.35351335
O        0.12466000       7.29997000      -9.84469000       0.59774078      -0.12113989      -0.81281967
O        6.14382000       9.21954000      -2.29118000      -1.07182102      -0.63432895       0.89127040
O        3.11752000       9.07782000      -2.21587000       0.18195167      -0.18602772       0.42013037
O        0.02438000       9.04467000      -7.36689000      -0.45962006       0.30219062       0.80955250
O        3.18063000       9.04555000      -7.41937000       0.22330649       0.40768609       0.19787560
O        1.53414000      10.35217000      -4.78034000      -0.19287388      -0.16579456       0.73288403
O        4.53735000      10.41664000      -4.97275000       0.67344771      -0.78462991       0.27739397
O        1.70563000      10.15267000     -10.05504000      -1.56947876       0.01039644      -0.30002617
O        4.79456000      10.29016000     -10.02558000       0.96749002       0.24756658      -0.97498796
Zn       1.56967000       0.37493000      -0.00603000      -0.00106621       0.97580619      -1.40296258
Zn       4.70901000       0.37493000      -0.00622000      -0.00137797       0.98017611      -1.40425473
Zn       1.56967000       0.37493000      -5.24059000       0.00046536       0.98166966      -1.41507015
Zn       4.70901000       0.37493000      -5.24077000      -0.00119346       0.98326565      -1.41414005
Zn       3.13933000       1.37281000      -2.62340000       0.00263701      -0.23851215       0.66605639
Zn       6.27867000       1.37281000      -2.62359000       0.00221834      -0.20772569       0.67744599
Zn       3.13933000       1.37281000      -7.85796000       0.00070993      -0.17403171       0.71800246
Zn       6.27867000       1.37281000      -7.85814000       0.00177803      -0.18526329       0.71490556
Zn       0.00000000       3.36856000      -0.00594000      -0.02671993      -0.58577784      -0.28818668
Zn       3.13934000       3.36856000      -0.00613000       0.09916022      -0.68956236      -0.24944950
Zn       0.00000000       3.36856000      -5.24050000      -0.03043046      -0.48335756      -0.29837692
Zn       3.13934000       3.36856000      -5.24068000      -0.00156522      -0.51245417      -0.30851425
Zn       1.56967000       4.36645000      -2.62331000      -0.13138604      -0.36991585       0.01129919
Zn       4.70900000       4.36645000      -2.62350000       0.06972121      -0.59076349      -0.16139241
Zn       1.56967000       4.36645000      -7.85787000       0.02885225       0.08336924       0.34983136
Zn       4.70900000       4.36645000      -7.85805000      -0.01694300      -0.09111721       0.11477888
Zn       1.91875000       6.18245000     -10.46151000      -1.12562958       0.80823825       0.46973960
Zn       4.92847000       6.19439000      -0.08701000       0.03118507       0.69708212       0.91223985
Zn       1.46904000       6.24105000      -5.16603000       1.34609777      -0.55860499      -0.44129906
Zn       4.56441000       6.24632000      -5.29497000       0.55754619       0.46961607       0.22612807
Zn       3.19586000       6.97681000      -2.67651000       1.16521598       1.59130422      -0.95092469
Zn       0.08125000       7.19238000      -2.77530000       0.25048296       0.21138613       0.45167371
Zn       3.16541000       7.15609000      -8.03186000       0.58315043      -0.21216844       0.64505408
Zn       0.14470000       7.10987000      -7.90763000      -0.49574265      -0.03171680       0.22028954
Zn       0.02829000       9.21992000      -0.31183000       0.37303464       0.34231291       0.88049855
Zn       3.28005000       9.47349000      -0.28903000       0.01163907      -0.79267932      -0.18073647
Zn       6.25874000       9.43975000      -5.37490000      -0.95720131      -0.03582650      -0.38850141
Zn       2.95138000       9.29096000      -5.47229000       0.86680410      -0.11187016      -0.10152872
Zn       1.48745000       9.73943000      -2.94146000       1.00686299       0.82792959      -1.17334986
Zn       4.50801000       9.99487000      -3.14551000       0.40831094      -0.16815824      -0.50645617
Zn       1.54854000       9.61680000      -8.29090000       0.48056040       0.45871105      -0.32420105
Zn       4.78417000       9.83682000      -8.28164000      -0.38653290      -0.51989294       1.14866207
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.29832534 magmom=-8.28e-05 free_energy=-279.29852947 stress="-0.009862806930805016 -0.002726536964332166 -0.0005211463512575055 -0.002726536964332166 0.01645416472051419 -0.0027818619384013424 -0.0005211463512575055 -0.0027818619384013424 0.005582362121558178" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00782617       0.01911516       0.70964593
O        4.70901000       0.37493000      -1.99708000      -0.00452579       0.03422822       0.70803682
O        1.56967000       0.37493000      -7.23145000      -0.00137125       0.03060119       0.74470184
O        4.70901000       0.37493000      -7.23163000       0.00520467       0.03160139       0.74397631
O        3.13933000       1.37281000      -4.61426000      -0.01437418      -0.03535448       0.09709183
O        6.27867000       1.37281000      -4.61445000       0.00698073      -0.03717293       0.08560592
O        3.13933000       1.37281000      -9.84882000      -0.00282381      -0.13566864       0.11132124
O        6.27867000       1.37281000      -9.84900000       0.01724784      -0.12803745       0.12209559
O        0.00000000       3.36856000      -1.99680000       0.13398157      -0.63978966      -0.04936280
O        3.13934000       3.36856000      -1.99698000      -0.02974117      -0.49672718      -0.06167890
O        0.00000000       3.36856000      -7.23136000       0.14858642      -0.42913402       0.11260312
O        3.13934000       3.36856000      -7.23154000       0.03652854      -0.50401706       0.11525817
O        1.56967000       4.36645000      -4.61417000      -0.03748366       0.00687100       0.08504419
O        4.70900000       4.36645000      -4.61435000      -0.12771272       0.19861711      -0.18677105
O        1.56967000       4.36645000      -9.84873000       0.11560009      -0.25839971       0.12254166
O        4.70900000       4.36645000      -9.84891000       0.11160110       0.16173219      -0.12755075
O        1.59989000       6.26796000      -1.96033000       0.60517360      -0.59076027      -0.42864189
O        4.85912000       6.16165000      -2.10156000      -0.05983142       0.73266129       0.41377023
O        1.76660000       6.24128000      -7.29194000      -0.43958716      -0.40257285       1.05460339
O        4.83000000       6.24436000      -7.29445000      -0.53067709       0.04624330       0.04551320
O        3.05621000       7.47936000      -4.67687000      -0.09108529      -1.57791373      -0.40092422
O        6.15625000       7.43910000      -4.75042000       0.58863383      -0.60241655      -0.30324977
O        3.39582000       7.28718000     -10.00406000       0.24516573       0.63269123      -0.16731205
O        0.25479000       7.25451000      -9.94347000       0.00401209       0.15565155       0.26652844
O        6.01161000       8.98630000      -2.16325000       0.59610945       1.09378546      -0.73052782
O        3.14276000       9.01945000      -2.17303000      -0.72734179       0.61900573      -0.42333586
O        6.26473000       9.11615000      -7.33288000      -0.08122251      -0.09067253      -0.07429153
O        3.20209000       9.13041000      -7.42373000      -0.76419637      -0.74470442       0.62434559
O        1.51352000      10.54493000      -4.67881000      -0.28080070      -1.25182321      -0.56023529
O        4.46687000      10.43842000      -4.96404000       0.81209082      -0.11687006       0.23269492
O        1.57038000      10.15508000     -10.05923000       0.92551495       0.14961427       0.45527929
O        4.82395000      10.27469000     -10.06416000       0.42672247      -0.01580617       0.60132148
Zn       1.56967000       0.37493000      -0.00603000      -0.00120622       0.98277959      -1.40591556
Zn       4.70901000       0.37493000      -0.00622000      -0.00156692       0.98964290      -1.40475740
Zn       1.56967000       0.37493000      -5.24059000      -0.00038121       0.96254552      -1.41950938
Zn       4.70901000       0.37493000      -5.24077000      -0.00062606       0.97080573      -1.42065237
Zn       3.13933000       1.37281000      -2.62340000      -0.00104800      -0.21572016       0.72454782
Zn       6.27867000       1.37281000      -2.62359000       0.00309424      -0.17024417       0.74111861
Zn       3.13933000       1.37281000      -7.85796000       0.00219342      -0.19750146       0.66794542
Zn       6.27867000       1.37281000      -7.85814000       0.00196049      -0.22257067       0.65998026
Zn       0.00000000       3.36856000      -0.00594000      -0.08515709      -0.43532624      -0.27833085
Zn       3.13934000       3.36856000      -0.00613000       0.14871290      -0.53466901      -0.22503487
Zn       0.00000000       3.36856000      -5.24050000      -0.13513669      -0.67416338      -0.34153651
Zn       3.13934000       3.36856000      -5.24068000       0.11710266      -0.66159749      -0.37327504
Zn       1.56967000       4.36645000      -2.62331000      -0.09775996      -0.01417174       0.44235821
Zn       4.70900000       4.36645000      -2.62350000       0.02367605      -1.07822640      -0.04253948
Zn       1.56967000       4.36645000      -7.85787000       0.02966193      -0.37546371       0.00477674
Zn       4.70900000       4.36645000      -7.85805000      -0.05343532      -0.14246019      -0.14279440
Zn       1.91375000       6.20330000     -10.42657000      -1.14770728       0.25632515      -0.74511242
Zn       4.97428000       6.29003000      -0.10616000       0.02740935      -0.22177159      -0.04209651
Zn       1.47674000       6.20782000      -5.19327000       0.18817661       1.46330400      -0.63894945
Zn       4.62959000       6.23738000      -5.32524000       0.03799079       0.88499043       0.06313415
Zn       3.26254000       6.99232000      -2.77987000      -0.34156547       1.24643375       0.38904020
Zn       0.14193000       7.17279000      -2.83141000      -0.49636490       0.04229598       0.10168581
Zn       3.19615000       7.17430000      -8.11928000       1.12447638       0.23425694       0.69026073
Zn       0.17331000       7.07562000      -7.95937000      -0.72019118       0.92687802      -0.19571967
Zn       0.10261000       9.24357000      -0.29272000      -0.78298246      -0.21784187       0.52317643
Zn       3.26755000       9.49953000      -0.27671000      -0.52950459      -0.40695088      -0.18775084
Zn       6.17519000       9.57528000      -5.41339000       0.33145913       0.07485148       0.09837052
Zn       2.99755000       9.27835000      -5.49591000      -0.52079919       0.75523029       0.77710413
Zn       1.39659000       9.75445000      -2.99407000       0.53502649      -0.31279443       0.42741195
Zn       4.54752000       9.99830000      -3.15951000      -0.10608389      -0.83563447       0.46504721
Zn       1.57861000       9.62237000      -8.24102000      -0.59912682       0.69714153      -0.83216971
Zn       4.66901000       9.88981000      -8.21496000       1.45549764       0.37504841      -1.01791100
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.19235675 magmom=9.82e-05 free_energy=-279.19255431 stress="-0.010168340218237194 0.001270800093801993 -0.001522373556282516 0.001270800093801993 0.0172771776660792 -0.0030447422941199866 -0.001522373556282516 -0.0030447422941199866 0.0045070996394856394" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00429585       0.01867486       0.71728127
O        4.70901000       0.37493000      -1.99708000      -0.00258572       0.00818091       0.71987263
O        1.56967000       0.37493000      -7.23145000      -0.00296977       0.02903059       0.73497480
O        4.70901000       0.37493000      -7.23163000       0.00710718       0.01559174       0.73767079
O        3.13933000       1.37281000      -4.61426000      -0.00750498      -0.08942383       0.09968726
O        6.27867000       1.37281000      -4.61445000       0.00237252      -0.07905104       0.08905969
O        3.13933000       1.37281000      -9.84882000      -0.00541621      -0.13696874       0.11149431
O        6.27867000       1.37281000      -9.84900000       0.02288459      -0.12786733       0.12136152
O        0.00000000       3.36856000      -1.99680000       0.01353328      -0.60184714      -0.01544264
O        3.13934000       3.36856000      -1.99698000       0.04564731      -0.50023077      -0.03288568
O        0.00000000       3.36856000      -7.23136000       0.05585775      -0.40049478       0.06542218
O        3.13934000       3.36856000      -7.23154000       0.09270024      -0.53130552       0.07986536
O        1.56967000       4.36645000      -4.61417000      -0.14764831       0.21030615      -0.19109595
O        4.70900000       4.36645000      -4.61435000      -0.04393736       0.45146457      -0.29091889
O        1.56967000       4.36645000      -9.84873000       0.20048676       0.04314799      -0.05651925
O        4.70900000       4.36645000      -9.84891000       0.20304064       0.55563444      -0.24781024
O        1.59247000       6.20171000      -2.09465000       1.06999522       0.53306439       0.50968156
O        4.81801000       6.25591000      -2.12245000       0.55251799      -0.39054854       0.43711066
O        1.74966000       6.19288000      -7.32716000      -0.13022765       0.87662087       0.43491276
O        4.77323000       6.28469000      -7.37742000       0.46289045      -0.31966523       0.39441197
O        3.05280000       7.32953000      -4.76163000       0.11860833       0.13868214      -0.35091569
O        6.08501000       7.53855000      -4.85979000       1.29647823      -0.80049732       0.65079962
O        3.45403000       7.38510000     -10.10252000      -0.74071019       0.15856437       0.33330530
O        0.36175000       7.27038000      -9.99694000      -1.19976631       0.88187381       0.65413321
O        5.98964000       8.97569000      -2.15476000       0.70968917       0.90835957      -0.18822357
O        3.01841000       9.09771000      -2.21032000       0.10947122       0.36596544      -0.18798024
O        6.19787000       9.17497000      -7.31213000       0.42821422      -0.22278174      -0.78311313
O        3.11185000       9.08345000      -7.33028000       0.54759518      -0.12865999      -0.75762127
O        1.44490000      10.47709000      -4.70219000       0.61439403      -0.54471515      -0.83949177
O        4.53176000      10.44023000      -4.90152000      -1.29945524       0.60927361       0.02780011
O        1.59822000      10.20921000      -9.97811000       0.80965415       0.26592728      -0.58053760
O        4.93434000      10.27204000     -10.00457000      -1.24722103      -0.15210885      -0.08388401
Zn       1.56967000       0.37493000      -0.00603000       0.00083326       0.98922848      -1.40802683
Zn       4.70901000       0.37493000      -0.00622000      -0.00327215       0.99738192      -1.41051936
Zn       1.56967000       0.37493000      -5.24059000      -0.00117190       0.98160744      -1.41014105
Zn       4.70901000       0.37493000      -5.24077000       0.00092789       0.98393399      -1.41228459
Zn       3.13933000       1.37281000      -2.62340000       0.00369488      -0.18986166       0.71541817
Zn       6.27867000       1.37281000      -2.62359000      -0.00243418      -0.16555251       0.72227848
Zn       3.13933000       1.37281000      -7.85796000       0.00765570      -0.18299345       0.67696069
Zn       6.27867000       1.37281000      -7.85814000      -0.00460071      -0.22148033       0.66548168
Zn       0.00000000       3.36856000      -0.00594000      -0.12696168      -0.43849391      -0.28849287
Zn       3.13934000       3.36856000      -0.00613000       0.16908514      -0.48229696      -0.25814682
Zn       0.00000000       3.36856000      -5.24050000      -0.04309429      -0.60219991      -0.26977665
Zn       3.13934000       3.36856000      -5.24068000       0.04418902      -0.55492265      -0.32807941
Zn       1.56967000       4.36645000      -2.62331000      -0.03615233      -0.61660983       0.10415346
Zn       4.70900000       4.36645000      -2.62350000       0.04485921      -0.31928785       0.13197640
Zn       1.56967000       4.36645000      -7.85787000       0.00662250      -0.80345246      -0.07126543
Zn       4.70900000       4.36645000      -7.85805000      -0.06849733      -0.21644383      -0.16378037
Zn       1.85360000       6.23801000     -10.43141000       0.82783363      -0.38666233      -1.29318535
Zn       5.02394000       6.37560000      -0.12480000      -0.23195387      -0.75720394      -0.34864684
Zn       1.50239000       6.24399000      -5.25988000      -0.36759668       0.63062381      -0.51190049
Zn       4.69918000       6.27484000      -5.35304000      -0.25166775       0.13729824      -0.20631890
Zn       3.31629000       7.08472000      -2.87068000      -1.13567216       0.82883619       0.73590703
Zn       0.17317000       7.15880000      -2.88571000      -0.89965903       0.28804489      -0.44622356
Zn       3.28414000       7.20178000      -8.16825000      -0.31807199       0.14859840       0.43516384
Zn       0.16221000       7.08909000      -8.01814000      -0.41129321       0.83077852       0.39487282
Zn       0.13871000       9.25305000      -0.24536000      -0.49047120      -0.18061396      -0.02755081
Zn       3.23268000       9.49726000      -0.27663000       0.59089359      -0.12217311       0.06826950
Zn       6.11201000       9.71332000      -5.45310000       1.45598786      -0.92672042      -0.44096451
Zn       3.02015000       9.30261000      -5.47056000      -0.65184832       0.39012617       1.49718342
Zn       1.33800000       9.75486000      -3.02791000       0.30906946      -0.32700931       0.74947766
Zn       4.58307000       9.95369000      -3.14660000      -0.39367451      -0.77573818       1.17875021
Zn       1.57723000       9.66781000      -8.23278000      -1.13856601       0.31638994       0.29286827
Zn       4.61956000       9.95508000      -8.18831000       0.57501564      -0.29732814      -0.38586288
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-278.99485424 magmom=0.000417 free_energy=-278.99523441 stress="-0.013706217145419978 -0.00023616336369399108 -3.19041791874835e-05 -0.00023616336369399108 0.01937976166104346 -0.00282581458949223 -3.19041791874835e-05 -0.00282581458949223 0.004830271325601907" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00188117       0.02725172       0.73318726
O        4.70901000       0.37493000      -1.99708000       0.00582368       0.01524199       0.73596512
O        1.56967000       0.37493000      -7.23145000      -0.00133818       0.01725511       0.71701885
O        4.70901000       0.37493000      -7.23163000       0.00272426       0.02060875       0.71676092
O        3.13933000       1.37281000      -4.61426000       0.00304246      -0.13907091       0.10979822
O        6.27867000       1.37281000      -4.61445000      -0.00425107      -0.15644622       0.11306352
O        3.13933000       1.37281000      -9.84882000      -0.01057882      -0.10354821       0.10152714
O        6.27867000       1.37281000      -9.84900000       0.02688752      -0.10250735       0.10061886
O        0.00000000       3.36856000      -1.99680000       0.08182763      -0.36549041       0.05612740
O        3.13934000       3.36856000      -1.99698000       0.12949028      -0.47105810       0.05742354
O        0.00000000       3.36856000      -7.23136000       0.06566675      -0.41926501      -0.01250767
O        3.13934000       3.36856000      -7.23154000       0.04605271      -0.46648570      -0.01721309
O        1.56967000       4.36645000      -4.61417000      -0.18163466       0.35894238      -0.22759703
O        4.70900000       4.36645000      -4.61435000       0.09672893       0.56617675      -0.18673220
O        1.56967000       4.36645000      -9.84873000       0.12396523       0.60755320      -0.15926921
O        4.70900000       4.36645000      -9.84891000       0.23126432       0.81111470      -0.32402054
O        1.81309000       6.24069000      -2.13581000      -0.96444114       0.66649143       0.45392787
O        4.87690000       6.31324000      -2.06991000       0.00341412      -0.07677420      -0.79779841
O        1.69102000       6.29228000      -7.28302000       0.19138332      -0.21760272      -1.25793342
O        4.79796000       6.26242000      -7.38156000       0.37946437      -0.13127172       0.13957982
O        3.11460000       7.18725000      -4.89973000       0.80137932       1.47899937       1.15218815
O        0.00622000       7.46448000      -4.85052000      -0.30490721       0.01776096       0.18943277
O        3.37392000       7.51711000     -10.14628000      -0.09572687      -1.17025188       0.27769013
O        0.26732000       7.44528000      -9.93540000       0.36620656      -0.69968475      -0.58402579
O        6.10595000       9.16262000      -2.17556000      -0.85204746      -0.78870318       1.04071906
O        2.92759000       9.26164000      -2.28556000       1.31617751      -0.69155764       0.57060232
O        6.20025000       9.19427000      -7.43117000      -0.44599158      -0.10998752       0.81338734
O        3.09990000       9.00392000      -7.34393000       0.42375897       0.97495563       0.03047923
O        1.49041000      10.27216000      -4.88086000      -0.50027082       0.64889590       1.13257270
O        4.41881000      10.54651000      -4.82669000       1.10903867      -0.42066798       0.02010425
O        1.80027000      10.35071000      -9.96179000      -1.88543128      -0.06396865      -0.01202008
O        4.82335000      10.23995000      -9.98083000       0.64479060       0.09018143      -0.89860903
Zn       1.56967000       0.37493000      -0.00603000       0.00022367       0.98578156      -1.40254683
Zn       4.70901000       0.37493000      -0.00622000      -0.00287476       0.99734566      -1.40589930
Zn       1.56967000       0.37493000      -5.24059000      -0.00315269       1.00233272      -1.39530887
Zn       4.70901000       0.37493000      -5.24077000       0.00237939       0.99955055      -1.39481121
Zn       3.13933000       1.37281000      -2.62340000       0.00412918      -0.18476175       0.67181537
Zn       6.27867000       1.37281000      -2.62359000       0.00090458      -0.21057364       0.65819357
Zn       3.13933000       1.37281000      -7.85796000       0.00555106      -0.18804260       0.69737535
Zn       6.27867000       1.37281000      -7.85814000      -0.00386967      -0.20033683       0.69501208
Zn       0.00000000       3.36856000      -0.00594000      -0.18329178      -0.49228637      -0.24712891
Zn       3.13934000       3.36856000      -0.00613000       0.21770331      -0.48369930      -0.28481601
Zn       0.00000000       3.36856000      -5.24050000       0.04923700      -0.43727926      -0.17700263
Zn       3.13934000       3.36856000      -5.24068000      -0.04433595      -0.34937298      -0.20789148
Zn       1.56967000       4.36645000      -2.62331000       0.02173269      -0.29448503      -0.16230126
Zn       4.70900000       4.36645000      -2.62350000      -0.04768098       0.01377317       0.00136214
Zn       1.56967000       4.36645000      -7.85787000       0.06282166       0.08558319       0.23423771
Zn       4.70900000       4.36645000      -7.85805000      -0.04942271      -0.38799598      -0.16066784
Zn       1.81658000       6.26383000      -0.04107000       0.33914544       0.24013700      -0.67517868
Zn       5.06078000       6.42848000      -0.16191000      -1.20786072      -0.55930847       0.34244353
Zn       1.50651000       6.32068000      -5.36480000      -0.22099627      -0.77639302       0.03546455
Zn       4.76542000       6.32734000      -5.39497000       0.07856604      -0.46828704      -0.05246311
Zn       3.31623000       7.23613000      -2.93097000      -0.23597295       0.01760977       0.44784324
Zn       0.16001000       7.15605000      -2.96692000       0.14858173      -0.25260792       0.87255021
Zn       3.36999000       7.24216000      -8.19588000      -0.94094239      -0.04086405       0.37052288
Zn       0.12433000       7.15399000      -8.05867000      -0.00790958       0.41380253       1.14890923
Zn       0.14340000       9.25734000      -0.19081000      -0.00942968       1.54091712       0.39616354
Zn       3.22674000       9.48262000      -0.27818000       0.64285224      -0.44326567      -0.51272477
Zn       6.10228000       9.82135000      -5.52025000      -0.82022176      -0.54521972      -0.48728965
Zn       3.00960000       9.34822000      -5.37064000       0.55649124      -1.12803252      -0.90473078
Zn       1.29459000       9.74427000      -3.03719000       1.11879072       1.18857342      -1.52743829
Zn       4.59832000       9.86061000      -3.07204000      -0.49550563       0.49694634      -0.15811126
Zn       1.51612000       9.74094000      -8.21839000       0.60443643       0.40049799      -0.38828964
Zn       4.60241000      10.01244000      -8.18137000      -0.38066578      -0.64712605       0.18825912
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.00765304 magmom=0.0003593 free_energy=-279.00792542 stress="-0.012366913424380436 -0.0013799330993208812 0.0009909768182781364 -0.0013799330993208812 0.02062105352249065 -0.0029190229649367757 0.0009909768182781364 -0.0029190229649367757 0.00232193451814473" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00161539       0.03604265       0.72135587
O        4.70901000       0.37493000      -1.99708000       0.00442234       0.03394916       0.72143061
O        1.56967000       0.37493000      -7.23145000       0.00392384       0.02137607       0.72418908
O        4.70901000       0.37493000      -7.23163000       0.00043455       0.03011032       0.72170636
O        3.13933000       1.37281000      -4.61426000       0.00007966      -0.15604974       0.11303346
O        6.27867000       1.37281000      -4.61445000       0.00274235      -0.16168961       0.11690834
O        3.13933000       1.37281000      -9.84882000      -0.00303095      -0.14554496       0.10295260
O        6.27867000       1.37281000      -9.84900000       0.01580217      -0.14659365       0.10024937
O        0.00000000       3.36856000      -1.99680000       0.15546451      -0.27998698       0.01154581
O        3.13934000       3.36856000      -1.99698000       0.05353755      -0.32560033      -0.00049785
O        0.00000000       3.36856000      -7.23136000       0.14800651      -0.40875673       0.03085801
O        3.13934000       3.36856000      -7.23154000       0.01682055      -0.34353740       0.01133884
O        1.56967000       4.36645000      -4.61417000      -0.03442276       0.73880098      -0.28363022
O        4.70900000       4.36645000      -4.61435000       0.09585946       0.62512063      -0.28050859
O        1.56967000       4.36645000      -9.84873000       0.09117826       0.63742003      -0.32352437
O        4.70900000       4.36645000      -9.84891000       0.19293701       0.77287288      -0.34478533
O        1.83680000       6.40968000      -2.09092000      -0.93650656      -0.73127717      -0.68436215
O        4.92887000       6.33614000      -2.14823000      -0.85496632      -0.31971958       0.09598811
O        1.69260000       6.35926000      -7.44623000       0.66770599      -0.44141906       0.25580193
O        4.89002000       6.22276000      -7.35605000      -0.67565888       0.47714978      -0.26740813
O        3.29091000       7.34507000      -4.83893000      -0.79701930       0.28363590      -0.54245891
O        0.13621000       7.40835000      -4.81156000      -0.99393155       0.57329642      -0.70261292
O        3.28169000       7.43233000     -10.12354000       0.81970569      -0.09931115       0.16872177
O        0.21892000       7.47919000      -9.96382000       0.34441449      -0.85774174      -0.06739989
O        6.12032000       9.21389000      -2.04011000       0.50425878      -0.44488149      -0.86739924
O        3.02242000       9.28371000      -2.24500000      -1.34304729      -0.50685606       0.37903937
O        6.14634000       9.19664000      -7.40715000       0.36632941       0.13459678       0.13005883
O        3.16047000       9.11280000      -7.36307000      -0.91781353       0.23151060       0.42007701
O        1.43955000      10.21272000      -4.85675000       0.25651197       0.83489702      -0.29087010
O        4.48910000      10.57126000      -4.75679000       0.28964694      -0.65426896      -0.01384688
O        1.66941000      10.44892000      -9.98789000       0.21117962      -0.74558393       0.05970035
O        4.81245000      10.23915000     -10.08656000      -0.11042628       0.44905289       1.20953611
Zn       1.56967000       0.37493000      -0.00603000      -0.00197010       0.99762586      -1.38798782
Zn       4.70901000       0.37493000      -0.00622000      -0.00026847       1.00542439      -1.38725528
Zn       1.56967000       0.37493000      -5.24059000      -0.00276637       1.00038160      -1.39684895
Zn       4.70901000       0.37493000      -5.24077000       0.00129008       1.00178197      -1.39524076
Zn       3.13933000       1.37281000      -2.62340000       0.00030249      -0.21674056       0.66179689
Zn       6.27867000       1.37281000      -2.62359000       0.00457472      -0.23286254       0.65392488
Zn       3.13933000       1.37281000      -7.85796000       0.00018406      -0.20710859       0.67187432
Zn       6.27867000       1.37281000      -7.85814000       0.00301475      -0.19745255       0.67535466
Zn       0.00000000       3.36856000      -0.00594000      -0.10768004      -0.39207321      -0.14784806
Zn       3.13934000       3.36856000      -0.00613000       0.14123855      -0.37619809      -0.17725761
Zn       0.00000000       3.36856000      -5.24050000      -0.02878470      -0.43342855      -0.17596160
Zn       3.13934000       3.36856000      -5.24068000       0.03121542      -0.34495941      -0.17801498
Zn       1.56967000       4.36645000      -2.62331000       0.16765596       0.43483260      -0.04261314
Zn       4.70900000       4.36645000      -2.62350000      -0.06430616       0.23499454      -0.05389925
Zn       1.56967000       4.36645000      -7.85787000       0.03525413       0.17313498      -0.04360469
Zn       4.70900000       4.36645000      -7.85805000      -0.06277590      -0.62798102      -0.33108735
Zn       1.79987000       6.29468000      -0.15290000      -0.44160512      -0.20012080       0.34964368
Zn       5.03307000       6.44574000      -0.18526000      -1.07103180      -0.54414018      -0.04724625
Zn       1.51307000       6.35399000      -5.47075000       1.63994175      -0.79740609      -0.17664250
Zn       4.83219000       6.35171000      -5.43554000       0.05719988      -0.53914040       0.63389600
Zn       3.30038000       7.38185000      -2.95687000       0.12027725      -0.82391523       1.36425586
Zn       0.15305000       7.14335000      -2.99435000       0.58096186       0.14570065       1.69386760
Zn       3.40191000       7.27809000      -8.19973000      -0.68774796      -0.25169929       0.68324920
Zn       0.08607000       7.24196000      -8.04383000       0.24836615       0.36381976       0.09539347
Zn       0.14847000       9.33740000      -0.12056000       0.19667415       0.80628568      -0.05923435
Zn       3.24444000       9.44867000      -0.29952000      -0.80674361       0.09525461       0.44237730
Zn       6.06137000       9.89105000      -5.60822000      -0.67756133      -0.36097728       0.24185995
Zn       3.03071000       9.33798000      -5.31297000       0.76963986      -0.37312829      -1.03125004
Zn       1.30355000       9.78369000      -3.10199000       0.18555497       0.03722472       1.13344789
Zn       4.59868000       9.79724000      -3.00708000       1.21215468       1.23517970      -0.75012435
Zn       1.48143000       9.82887000      -8.21950000       0.76246117       0.11630692      -0.31436794
Zn       4.57212000      10.03597000      -8.17956000       0.21952609       0.16037054      -1.62964399
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-278.80291085 magmom=0.0001442 free_energy=-278.80354455 stress="-0.01034338440897065 -0.0007664840967326141 -0.0007746893593917558 -0.0007664840967326141 0.02039399223269455 -0.0028160142280363506 -0.0007746893593917558 -0.0028160142280363506 0.0011381469972327287" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00069193       0.03115638       0.71090535
O        4.70901000       0.37493000      -1.99708000       0.00351021       0.03142961       0.71097437
O        1.56967000       0.37493000      -7.23145000      -0.00130614       0.02570794       0.73290669
O        4.70901000       0.37493000      -7.23163000       0.00559469       0.02585739       0.73220035
O        3.13933000       1.37281000      -4.61426000       0.00164680      -0.14286412       0.10906845
O        6.27867000       1.37281000      -4.61445000       0.00454113      -0.14142659       0.10752757
O        3.13933000       1.37281000      -9.84882000       0.00177100      -0.20476802       0.11291654
O        6.27867000       1.37281000      -9.84900000       0.00750279      -0.20135343       0.11497251
O        0.00000000       3.36856000      -1.99680000       0.11300426      -0.27388677      -0.04522264
O        3.13934000       3.36856000      -1.99698000      -0.02214492      -0.30216184      -0.04919113
O        0.00000000       3.36856000      -7.23136000       0.13908710      -0.28840070       0.05230386
O        3.13934000       3.36856000      -7.23154000       0.05664500      -0.37312290       0.06076312
O        1.56967000       4.36645000      -4.61417000       0.04118958       0.86666207      -0.45310603
O        4.70900000       4.36645000      -4.61435000       0.07177090       0.67334864      -0.44833837
O        1.56967000       4.36645000      -9.84873000       0.12040825       0.47249767      -0.49711268
O        4.70900000       4.36645000      -9.84891000       0.15819739       0.58487258      -0.34739262
O        1.67801000       6.41709000      -2.17111000       1.28358203      -1.11097576      -0.02582488
O        4.80477000       6.30715000      -2.22512000      -0.26971739       0.30847203       0.36192063
O        1.80083000       6.33822000      -7.56673000      -0.85381613       0.06342810       1.01739862
O        4.85361000       6.27896000      -7.38209000      -0.03807923       0.03957645       0.01206552
O        3.31367000       7.52725000      -4.84749000      -0.39906141      -2.09868999      -0.00054021
O        0.08139000       7.45474000      -4.89088000       0.70033965      -0.29459454       0.35000657
O        3.34503000       7.31721000     -10.07420000      -0.29439147       0.94254367      -0.33840889
O        0.24109000       7.34313000     -10.00945000      -0.31098687       0.66593055       0.34547228
O        6.18970000       9.14860000      -2.03760000      -0.17998740      -0.11866443      -0.19132365
O        2.92612000       9.21492000      -2.14800000       0.47851491       0.63784833      -0.60558070
O        6.15265000       9.22507000      -7.37772000       0.16445189       0.21346039      -1.16982939
O        3.06199000       9.29664000      -7.31168000       0.35234026      -0.25385274      -0.37779817
O        1.40721000      10.35592000      -4.86940000       0.81205972      -0.00626950      -0.26056355
O        4.59903000      10.48128000      -4.67182000      -1.34543622       0.41344942       0.00902913
O        1.59278000      10.42786000      -9.99359000       1.80915271       0.34647775      -0.15229980
O        4.78412000      10.32849000      -9.99700000      -0.30698834       0.09894009      -1.31556456
Zn       1.56967000       0.37493000      -0.00603000       0.00055570       1.01513926      -1.37882954
Zn       4.70901000       0.37493000      -0.00622000      -0.00233554       1.01853509      -1.37637164
Zn       1.56967000       0.37493000      -5.24059000       0.00109089       1.00391054      -1.39296660
Zn       4.70901000       0.37493000      -5.24077000      -0.00250554       1.00569262      -1.39261398
Zn       3.13933000       1.37281000      -2.62340000      -0.00311566      -0.21134961       0.67406043
Zn       6.27867000       1.37281000      -2.62359000       0.00440099      -0.22450197       0.67017369
Zn       3.13933000       1.37281000      -7.85796000       0.00091558      -0.19905578       0.64840487
Zn       6.27867000       1.37281000      -7.85814000       0.00327526      -0.22179870       0.64143576
Zn       0.00000000       3.36856000      -0.00594000      -0.04583235      -0.29722827      -0.08304076
Zn       3.13934000       3.36856000      -0.00613000       0.07366959      -0.30077062      -0.09553279
Zn       0.00000000       3.36856000      -5.24050000      -0.03214473      -0.44379757      -0.15666447
Zn       3.13934000       3.36856000      -5.24068000       0.04779952      -0.38015213      -0.18181996
Zn       1.56967000       4.36645000      -2.62331000       0.12541057       0.29184712      -0.10124322
Zn       4.70900000       4.36645000      -2.62350000      -0.10652057       0.01278584      -0.11079391
Zn       1.56967000       4.36645000      -7.85787000       0.03674224       0.00033041      -0.33469975
Zn       4.70900000       4.36645000      -7.85805000      -0.03959309      -0.27979943      -0.37228989
Zn       1.76477000       6.31472000      -0.24453000      -0.07124350      -0.43615145       0.80751236
Zn       4.94651000       6.42861000      -0.20895000       0.00339202      -0.86641350      -0.24934120
Zn       1.59873000       6.34573000      -5.57694000       0.44634721       0.17559228       0.65669098
Zn       4.89649000       6.34438000      -5.44070000      -0.77032889      -0.38894471       0.76862433
Zn       3.28976000       7.47329000      -2.91358000      -0.15667135      -1.85541021       0.48087396
Zn       0.16887000       7.14066000      -2.93973000      -1.17786932       0.81034088      -0.45365326
Zn       3.39274000       7.30156000      -8.16532000      -0.54869363       0.29148499       0.55285894
Zn       0.06685000       7.34412000      -8.01937000       0.77666311      -0.51330535      -0.33152826
Zn       0.15146000       9.45260000      -0.06276000      -1.23207229      -1.14811780      -1.13438028
Zn       3.22665000       9.41816000      -0.29545000      -0.29234220       0.22609192       1.23095417
Zn       5.99619000       9.93487000      -5.68051000       1.27497404      -0.47116401       0.87573698
Zn       3.09292000       9.31069000      -5.31801000      -0.75155199       1.76813626      -0.61690860
Zn       1.33105000       9.83199000      -3.12004000      -0.07577387       0.20424451       0.24398309
Zn       4.64891000       9.79653000      -2.97492000       0.23402655       0.23507907       0.66104627
Zn       1.49163000       9.92151000      -8.23439000       0.25134017      -0.03200168       0.63971057
Zn       4.54843000      10.05839000      -8.25039000      -0.27471177      -0.41987574       0.94827740
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-278.76429092 magmom=-0.000133 free_energy=-278.76646444 stress="-0.008700387422355278 0.001062000685761099 -0.0010612964937354802 0.001062000685761099 0.022052068911327855 -0.0035595142794883554 -0.0010612964937354802 -0.0035595142794883554 0.008113942246585053" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.01023909       0.01986467       0.72382671
O        4.70901000       0.37493000      -1.99708000       0.01123183       0.00722019       0.72778315
O        1.56967000       0.37493000      -7.23145000      -0.00249543       0.03094028       0.71410606
O        4.70901000       0.37493000      -7.23163000       0.00411866       0.03165545       0.71325233
O        3.13933000       1.37281000      -4.61426000       0.01655493      -0.19874760       0.09796778
O        6.27867000       1.37281000      -4.61445000      -0.00949359      -0.18822661       0.10464856
O        3.13933000       1.37281000      -9.84882000       0.00364994      -0.18351875       0.12426224
O        6.27867000       1.37281000      -9.84900000       0.00320965      -0.17241321       0.11750807
O        0.00000000       3.36856000      -1.99680000      -0.03912584      -0.30306560       0.00869601
O        3.13934000       3.36856000      -1.99698000       0.08656211      -0.52929926       0.04364578
O        0.00000000       3.36856000      -7.23136000       0.05294553      -0.24889423      -0.03590353
O        3.13934000       3.36856000      -7.23154000       0.08554482      -0.31268373      -0.01551304
O        1.56967000       4.36645000      -4.61417000       0.02523727       0.48108107      -0.69597316
O        4.70900000       4.36645000      -4.61435000       0.16379958       0.58076647      -0.39611719
O        1.56967000       4.36645000      -9.84873000       0.13889537       0.57440422      -0.47202527
O        4.70900000       4.36645000      -9.84891000       0.09509261       0.68034668      -0.37962595
O        1.72251000       6.21296000      -2.27943000      -0.19518651       1.43600613       0.83314558
O        4.63169000       6.31919000      -2.21422000       1.56706641      -0.14611819       0.31224811
O        1.75173000       6.32845000      -7.50163000      -0.53612776       0.35444447      -0.86106594
O        4.81004000       6.34984000      -7.40271000       0.56566118      -0.30917453       0.31010259
O        3.23120000       7.34468000      -4.88709000       0.34492572       0.57681946       0.48217573
O        0.14381000       7.45482000      -4.91637000       0.11682416      -0.22385380       0.55454259
O        3.35425000       7.40932000     -10.07422000      -0.81283355       0.33029404       0.07089802
O        0.20138000       7.32806000      -9.99427000      -0.33145052       0.61152304      -0.31184583
O        6.24281000       9.04943000      -2.09407000      -0.02245255       0.38746791       0.47327240
O        2.90702000       9.26020000      -2.16275000       0.97333486       0.21428646      -0.37780328
O        6.18508000       9.32657000      -7.55233000      -0.63947774       0.49310056       0.72177544
O        3.03328000       9.41897000      -7.31428000       0.93234267      -0.81362216      -0.14541406
O        1.52969000      10.51152000      -4.95180000      -1.03199139      -0.75412723       0.64628817
O        4.48157000      10.46190000      -4.61964000       0.97653564       0.26404474      -0.55833414
O        1.81597000      10.44036000     -10.02923000      -1.97706411       0.20413749       0.33796842
O        4.70142000      10.45709000     -10.11735000       0.97216197      -0.25801225       0.10142449
Zn       1.56967000       0.37493000      -0.00603000       0.00415487       1.01302951      -1.39102170
Zn       4.70901000       0.37493000      -0.00622000      -0.00708267       1.01235246      -1.39319001
Zn       1.56967000       0.37493000      -5.24059000       0.00016973       1.02295815      -1.37229634
Zn       4.70901000       0.37493000      -5.24077000      -0.00308123       1.01301609      -1.37025921
Zn       3.13933000       1.37281000      -2.62340000       0.00095605      -0.14564277       0.67611050
Zn       6.27867000       1.37281000      -2.62359000      -0.00232159      -0.20790649       0.65203275
Zn       3.13933000       1.37281000      -7.85796000       0.00077506      -0.21670679       0.64942657
Zn       6.27867000       1.37281000      -7.85814000       0.00052793      -0.22990223       0.64861182
Zn       0.00000000       3.36856000      -0.00594000       0.00933699      -0.36501037      -0.13649808
Zn       3.13934000       3.36856000      -0.00613000       0.01059546      -0.38373554      -0.19841443
Zn       0.00000000       3.36856000      -5.24050000       0.14214929      -0.36005554      -0.07583911
Zn       3.13934000       3.36856000      -5.24068000      -0.11398100      -0.31392396      -0.08061179
Zn       1.56967000       4.36645000      -2.62331000       0.05965684      -0.97351176      -0.51144290
Zn       4.70900000       4.36645000      -2.62350000      -0.16345759      -0.10903838      -0.19674789
Zn       1.56967000       4.36645000      -7.85787000      -0.01238864      -0.07572794      -0.35319941
Zn       4.70900000       4.36645000      -7.85805000       0.01464092       0.13258502      -0.23207079
Zn       1.72019000       6.31107000      -0.29427000       0.07862986      -0.11906097       0.80859656
Zn       4.85151000       6.35972000      -0.24639000       0.49857091      -0.46940141       0.53571651
Zn       1.72128000       6.34102000      -5.64522000      -0.47279298      -0.09008275       2.25163814
Zn       4.92329000       6.31322000      -5.40069000      -0.50348258      -0.12824876       0.42535949
Zn       3.26552000       7.46804000      -2.83685000      -0.92528407      -0.93417739      -0.82255944
Zn       0.13369000       7.17780000      -2.89333000      -0.38259764      -0.20419713      -0.56478485
Zn       3.34509000       7.34081000      -8.09941000      -0.72455155       0.13996136      -0.18982006
Zn       0.08847000       7.42124000      -8.01182000       0.30000642      -1.20685307      -0.24771699
Zn       0.10334000       9.52344000      -0.05745000       0.11226295      -0.31049482      -0.53753158
Zn       3.18979000       9.39223000      -0.22962000       0.52673986      -0.83863482      -0.25163158
Zn       5.99001000       9.95290000      -5.70467000       1.21181660      -0.24626286       1.22311212
Zn       3.11974000       9.35756000      -5.35781000      -1.07170000      -0.43429754       0.01963256
Zn       1.35732000       9.89545000      -3.12138000       0.19624710       0.50279012      -1.18716413
Zn       4.72083000       9.81464000      -2.90780000      -0.51381415       0.13872721       0.30850879
Zn       1.51860000      10.02351000      -8.22669000       0.19720091       0.56845726      -0.49630211
Zn       4.51266000      10.06367000      -8.29561000       0.00434111       0.18234994      -0.55956026
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-278.78684386 magmom=0.0002645 free_energy=-278.78721667 stress="-0.008609262774732408 -0.0005521759140126881 0.0003714809729921132 -0.0005521759140126881 0.02466545046092836 -0.002507749855938979 0.0003714809729921132 -0.002507749855938979 0.009768297475334127" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00667936       0.02593397       0.73416104
O        4.70901000       0.37493000      -1.99708000       0.00933788       0.01649970       0.73675663
O        1.56967000       0.37493000      -7.23145000       0.00562553       0.04151674       0.70650606
O        4.70901000       0.37493000      -7.23163000      -0.00455279       0.04546316       0.70477550
O        3.13933000       1.37281000      -4.61426000       0.02201459      -0.18378996       0.09439051
O        6.27867000       1.37281000      -4.61445000      -0.01208997      -0.19542609       0.10799710
O        3.13933000       1.37281000      -9.84882000       0.00887125      -0.13269818       0.12415675
O        6.27867000       1.37281000      -9.84900000      -0.00470495      -0.11978123       0.11017165
O        0.00000000       3.36856000      -1.99680000       0.01287938      -0.31029887       0.04740247
O        3.13934000       3.36856000      -1.99698000       0.13422526      -0.49675327       0.07417436
O        0.00000000       3.36856000      -7.23136000       0.04459834      -0.30015610      -0.04867980
O        3.13934000       3.36856000      -7.23154000       0.02919793      -0.21151321      -0.04851054
O        1.56967000       4.36645000      -4.61417000       0.09517133       0.33497337      -0.60580861
O        4.70900000       4.36645000      -4.61435000       0.15253398       0.28347063      -0.20609640
O        1.56967000       4.36645000      -9.84873000       0.10807997       0.61378011      -0.42621100
O        4.70900000       4.36645000      -9.84891000      -0.02778892       0.67220196      -0.32642342
O        1.77314000       6.24365000      -2.20809000      -0.97404475       0.40873539       0.26346560
O        4.75054000       6.32086000      -2.15144000       0.07951273      -0.15803385      -0.44685945
O        1.59045000       6.37635000      -7.54499000       1.27512948      -0.50150946       0.52399162
O        4.85414000       6.36547000      -7.36224000      -0.61938429      -0.02439412      -0.01270752
O        3.24693000       7.23090000      -4.80287000       0.89395363       1.42128470       0.31985307
O        0.24514000       7.39271000      -4.82239000      -0.48874989      -0.34554197      -0.16360333
O        3.19158000       7.54464000     -10.05550000       0.27004759      -1.81724955       0.38355892
O        0.07774000       7.44509000     -10.03192000      -0.04082308      -0.29843017      -0.15246401
O        0.02975000       9.03814000      -2.06527000       0.68847490       0.91249584      -0.34053071
O        3.07125000       9.35877000      -2.26143000      -1.10447365      -0.64442148       0.49127967
O        6.13150000       9.52619000      -7.60549000       0.70143109      -0.45256324       1.01679870
O        3.14569000       9.36059000      -7.34485000      -1.16905226      -0.58775865       0.05094596
O        1.47524000      10.52016000      -4.92794000       0.14708504      -0.30190392      -0.55014315
O        4.52953000      10.49579000      -4.67422000       0.36974248      -0.55814450       0.45065121
O        1.71986000      10.49603000     -10.03172000      -0.28360051      -0.14899213      -0.40950942
O        4.76545000      10.54411000     -10.28556000      -1.11095138      -0.31359525       1.27225834
Zn       1.56967000       0.37493000      -0.00603000       0.00292491       0.99686085      -1.40492249
Zn       4.70901000       0.37493000      -0.00622000      -0.00505971       0.99302405      -1.40632006
Zn       1.56967000       0.37493000      -5.24059000      -0.00275041       1.01583590      -1.37312298
Zn       4.70901000       0.37493000      -5.24077000       0.00012941       1.00410572      -1.36915186
Zn       3.13933000       1.37281000      -2.62340000       0.00137272      -0.17407128       0.66706675
Zn       6.27867000       1.37281000      -2.62359000       0.00056717      -0.22460549       0.64605816
Zn       3.13933000       1.37281000      -7.85796000      -0.00432866      -0.26320863       0.65585675
Zn       6.27867000       1.37281000      -7.85814000       0.00441234      -0.22716508       0.67229259
Zn       0.00000000       3.36856000      -0.00594000       0.08700367      -0.45427431      -0.18295940
Zn       3.13934000       3.36856000      -0.00613000      -0.07177495      -0.48340073      -0.23439239
Zn       0.00000000       3.36856000      -5.24050000       0.17269826      -0.35588318      -0.09702923
Zn       3.13934000       3.36856000      -5.24068000      -0.13288915      -0.35359605      -0.04255564
Zn       1.56967000       4.36645000      -2.62331000       0.04852799      -0.41355817      -0.48574249
Zn       4.70900000       4.36645000      -2.62350000      -0.12624813      -0.05407596      -0.21030972
Zn       1.56967000       4.36645000      -7.85787000      -0.09053028       0.11177406      -0.27538769
Zn       4.70900000       4.36645000      -7.85805000       0.09924253       0.48674483      -0.02954556
Zn       1.67343000       6.30207000      -0.29607000      -0.47019382       0.48557708       1.52603149
Zn       4.77622000       6.26060000      -0.25316000       0.28037458       0.69853427       1.62416558
Zn       1.82206000       6.32751000      -5.60714000      -1.43175067      -0.46325103       0.99202681
Zn       4.92350000       6.27322000      -5.33162000       0.24514581       0.39522693      -0.00354384
Zn       3.19427000       7.40199000      -2.79406000       0.12794559       0.02103311      -0.54091522
Zn       0.06483000       7.21508000      -2.87869000       0.59042624      -0.22239546      -0.29197301
Zn       3.25675000       7.39057000      -8.03543000       0.21609947      -0.52112120      -0.26602041
Zn       0.12604000       7.44517000      -8.02251000      -1.14194205       0.27016307      -0.70067532
Zn       0.05276000       9.57231000      -0.08772000       0.88402932      -0.92950659      -0.41224638
Zn       3.17295000       9.33685000      -0.16567000       0.07643089       1.26535152      -0.97624531
Zn       6.05328000       9.95607000      -5.66292000       0.29795000      -0.27157377       0.26515160
Zn       3.08988000       9.40220000      -5.40035000      -0.17578684      -0.10228914       0.71017607
Zn       1.39669000       9.98782000      -3.17716000       0.25983372      -0.58560271       0.93807088
Zn       4.77459000       9.84568000      -2.81889000       0.16401260       0.79242312      -1.14938148
Zn       1.55893000      10.15989000      -8.23339000       0.01641872      -0.12526530       0.30835074
Zn       4.47821000      10.08162000      -8.37084000       0.87669211       1.01478920      -2.02855474
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-278.8300971 magmom=0.0003826 free_energy=-278.8302879 stress="-0.007012751050124424 -0.0025005321560612804 0.0013543710548694083 -0.0025005321560612804 0.026239550985963308 -0.0028966230687367677 0.0013543710548694083 -0.0028966230687367677 0.005557139970969174" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00547255       0.02218292       0.72981362
O        4.70901000       0.37493000      -1.99708000      -0.00367374       0.02634167       0.72886063
O        1.56967000       0.37493000      -7.23145000       0.00328072       0.02346438       0.71615403
O        4.70901000       0.37493000      -7.23163000      -0.00278703       0.02737073       0.71433198
O        3.13933000       1.37281000      -4.61426000       0.01458239      -0.16748614       0.11045643
O        6.27867000       1.37281000      -4.61445000      -0.00246890      -0.16177808       0.10910858
O        3.13933000       1.37281000      -9.84882000       0.01165078      -0.13386210       0.10653903
O        6.27867000       1.37281000      -9.84900000      -0.01275316      -0.12853053       0.10532402
O        0.00000000       3.36856000      -1.99680000       0.09428251      -0.40644379       0.03865065
O        3.13934000       3.36856000      -1.99698000       0.03868336      -0.32974198       0.03534529
O        0.00000000       3.36856000      -7.23136000       0.04472058      -0.36862309      -0.00643703
O        3.13934000       3.36856000      -7.23154000       0.02830422      -0.32146568      -0.00588089
O        1.56967000       4.36645000      -4.61417000       0.28469328       0.43024528      -0.32513188
O        4.70900000       4.36645000      -4.61435000       0.03570057       0.02771934      -0.12962254
O        1.56967000       4.36645000      -9.84873000      -0.03371758       0.50514634      -0.39027904
O        4.70900000       4.36645000      -9.84891000      -0.03088688       0.28775164      -0.16728816
O        1.62897000       6.38509000      -2.08709000       0.01100670      -1.10211939      -0.64965977
O        4.87933000       6.27098000      -2.13497000      -1.50053727      -0.03781245       0.36837044
O        1.63951000       6.34126000      -7.51118000      -0.29571195      -0.17268915       0.87037488
O        4.79838000       6.36965000      -7.32032000       0.01894623      -0.00469564      -0.14733879
O        3.41179000       7.40417000      -4.68213000      -0.86519679       0.04024082      -0.99591059
O        0.25808000       7.26557000      -4.76752000       0.12310050       0.08386300      -0.56600073
O        3.08870000       7.37844000      -9.98200000       0.81167540       0.32882082      -0.35028117
O        6.22442000       7.50870000     -10.08864000       0.16752484      -0.31521662       0.59032647
O        0.19792000       9.20779000      -2.09356000      -1.00137172      -0.07775845      -0.03460493
O        3.06637000       9.33805000      -2.26126000       0.15252401      -0.32571512       0.74466781
O        6.17590000       9.63908000      -7.48058000      -0.21758908      -0.54762969      -0.93438780
O        3.07538000       9.22806000      -7.38483000       0.26984722       1.54176721      -0.31102865
O        1.47914000      10.47235000      -4.97716000       1.35906329       0.51251491       0.17067110
O        4.64458000      10.43228000      -4.63155000      -0.91697971      -0.24489671       0.27683773
O        1.54175000      10.54417000     -10.07305000       1.40717781      -0.12792083       0.22315243
O        4.65720000      10.55833000     -10.23038000      -0.01693057       0.02287447      -1.52068442
Zn       1.56967000       0.37493000      -0.00603000      -0.00372118       1.00040773      -1.40068188
Zn       4.70901000       0.37493000      -0.00622000       0.00165912       0.99454827      -1.39797501
Zn       1.56967000       0.37493000      -5.24059000      -0.00068530       1.00603393      -1.39007210
Zn       4.70901000       0.37493000      -5.24077000      -0.00279130       1.00175841      -1.38840438
Zn       3.13933000       1.37281000      -2.62340000      -0.00352231      -0.22189581       0.65500369
Zn       6.27867000       1.37281000      -2.62359000       0.00485867      -0.19957899       0.66536769
Zn       3.13933000       1.37281000      -7.85796000      -0.00504691      -0.22126569       0.67772276
Zn       6.27867000       1.37281000      -7.85814000       0.00479823      -0.20298786       0.68094275
Zn       0.00000000       3.36856000      -0.00594000       0.13937067      -0.47129207      -0.21276302
Zn       3.13934000       3.36856000      -0.00613000      -0.13372784      -0.48407967      -0.18911045
Zn       0.00000000       3.36856000      -5.24050000       0.07439588      -0.39332349      -0.18846116
Zn       3.13934000       3.36856000      -5.24068000      -0.03210870      -0.43894434      -0.14935209
Zn       1.56967000       4.36645000      -2.62331000      -0.00193513       0.41246811      -0.13397255
Zn       4.70900000       4.36645000      -2.62350000      -0.01550025      -0.08276590      -0.16639569
Zn       1.56967000       4.36645000      -7.85787000      -0.06143574       0.15090710      -0.20838308
Zn       4.70900000       4.36645000      -7.85805000       0.05923175       0.72830735       0.15171404
Zn       1.60293000       6.31505000      -0.21424000      -0.71624958       0.12266828       1.49066497
Zn       4.71897000       6.20009000      -0.18078000       0.17218426       1.03094309       0.71697348
Zn       1.85094000       6.29534000      -5.50375000      -0.45045228       0.34798342       0.78064398
Zn       4.93293000       6.25434000      -5.26585000       0.06403053       0.43534277      -0.57609375
Zn       3.12842000       7.33584000      -2.78118000       0.68084563       0.22413157       0.18906156
Zn       0.03044000       7.24466000      -2.88082000       0.69185057       0.60040696       0.07681531
Zn       3.18118000       7.40860000      -7.98910000       0.88277948      -1.03304267      -0.32035296
Zn       0.10986000       7.46966000      -8.06612000      -0.81384872      -0.23073755      -0.11879671
Zn       0.03939000       9.57060000      -0.14056000      -0.27929139      -0.94354299      -0.31911857
Zn       3.16088000       9.32524000      -0.15596000      -1.00395548       0.13119171      -0.99447318
Zn       6.12747000       9.93914000      -5.60808000      -0.82863657      -0.55619525      -0.24444283
Zn       3.05153000       9.43501000      -5.40645000       1.06842816      -0.22781035       0.47985997
Zn       1.45219000      10.05321000      -3.19334000       0.88497787      -0.11798691       0.53428043
Zn       4.82636000       9.91216000      -2.78802000      -0.44787252       0.05256156      -0.67052487
Zn       1.59964000      10.28618000      -8.23032000      -0.36635245      -0.57219765       0.13111423
Zn       4.48730000      10.13984000      -8.52481000       0.45609027      -0.74793116       2.73476068
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.15610112 magmom=-0.0001659 free_energy=-279.15663697 stress="-0.006194758181556908 0.0008471237704881133 -0.00019495232045268403 0.0008471237704881133 0.026386404027597708 -0.004037854501190834 -0.00019495232045268403 -0.004037854501190834 0.009197955124723788" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00307193       0.00076513       0.73411250
O        4.70901000       0.37493000      -1.99708000      -0.00408271       0.00835316       0.73298848
O        1.56967000       0.37493000      -7.23145000      -0.00131305       0.01350727       0.71901938
O        4.70901000       0.37493000      -7.23163000       0.00073575       0.01381209       0.71886386
O        3.13933000       1.37281000      -4.61426000       0.01593169      -0.15198841       0.10609368
O        6.27867000       1.37281000      -4.61445000      -0.00132910      -0.12885277       0.10206860
O        3.13933000       1.37281000      -9.84882000       0.00534810      -0.11353764       0.10893633
O        6.27867000       1.37281000      -9.84900000      -0.00969507      -0.12077165       0.11096206
O        0.00000000       3.36856000      -1.99680000      -0.00797241      -0.52497341       0.04663045
O        3.13934000       3.36856000      -1.99698000      -0.01476805      -0.44013825       0.05581158
O        0.00000000       3.36856000      -7.23136000      -0.01557624      -0.39551768       0.00032699
O        3.13934000       3.36856000      -7.23154000       0.08168817      -0.44204798      -0.00190785
O        1.56967000       4.36645000      -4.61417000       0.34212747       0.25358686      -0.16265528
O        4.70900000       4.36645000      -4.61435000      -0.01206958       0.18457112      -0.13002341
O        1.56967000       4.36645000      -9.84873000      -0.14355865       0.52357374      -0.20791314
O        4.70900000       4.36645000      -9.84891000       0.06335490      -0.02150191       0.01946028
O        1.50013000       6.29866000      -2.07878000       0.64433049      -0.09562147       0.26705047
O        4.71776000       6.25080000      -2.07707000      -0.00584468       0.76647441      -0.23697488
O        1.65833000       6.27834000      -7.31848000      -0.65718341       0.64112091      -0.58009274
O        4.74934000       6.37409000      -7.31139000       0.48786013      -0.00913913      -0.07385404
O        3.39732000       7.56242000      -4.74728000      -0.56418637      -1.15963298       0.05419435
O        0.26825000       7.19115000      -4.80509000      -0.41071739       1.05161744       0.58039590
O        3.14383000       7.26661000      -9.96755000      -0.37848851       0.97558203       0.03676768
O        6.15825000       7.49998000     -10.03250000       0.59077894      -0.02074617      -0.10505625
O        0.17080000       9.34358000      -2.13184000       0.09213275      -0.85990841      -0.06014398
O        3.05798000       9.24295000      -2.13120000       0.29525485       0.05511335      -1.01954748
O        6.18786000       9.62509000      -7.51676000      -0.24109405      -0.26705741      -0.15831145
O        3.06255000       9.36942000      -7.47662000       0.77765416       0.00527818       0.39368958
O        1.65272000      10.54740000      -4.99663000      -1.60744489       0.50742904       0.44644037
O        4.60485000      10.33155000      -4.57220000       0.52415417       0.42790000      -0.98224575
O        1.62196000      10.53940000     -10.08684000      -0.40232803      -0.50430885       0.06260955
O        4.55167000      10.56223000     -10.39120000       1.24712854      -0.42057085       0.59100364
Zn       1.56967000       0.37493000      -0.00603000      -0.00571050       0.99844170      -1.40985987
Zn       4.70901000       0.37493000      -0.00622000       0.00355918       0.99574609      -1.40874966
Zn       1.56967000       0.37493000      -5.24059000       0.00321199       1.00731132      -1.39355956
Zn       4.70901000       0.37493000      -5.24077000      -0.00735379       1.00102385      -1.39407274
Zn       3.13933000       1.37281000      -2.62340000      -0.00500985      -0.18329567       0.67534206
Zn       6.27867000       1.37281000      -2.62359000       0.00122704      -0.16680205       0.68788261
Zn       3.13933000       1.37281000      -7.85796000      -0.00000387      -0.19247941       0.69223081
Zn       6.27867000       1.37281000      -7.85814000      -0.00075307      -0.19390509       0.68493484
Zn       0.00000000       3.36856000      -0.00594000       0.10310038      -0.51034495      -0.27973008
Zn       3.13934000       3.36856000      -0.00613000      -0.11083109      -0.48003481      -0.27213513
Zn       0.00000000       3.36856000      -5.24050000       0.09536429      -0.41308997      -0.23077971
Zn       3.13934000       3.36856000      -5.24068000      -0.05567541      -0.47152837      -0.20978062
Zn       1.56967000       4.36645000      -2.62331000      -0.04523430       0.16884080      -0.03041795
Zn       4.70900000       4.36645000      -2.62350000       0.02268788      -0.10215600      -0.02837360
Zn       1.56967000       4.36645000      -7.85787000      -0.02127987       0.16128141      -0.03413687
Zn       4.70900000       4.36645000      -7.85805000       0.01285425       0.64903830       0.22561406
Zn       1.50501000       6.33482000      -0.06948000      -0.11399687      -0.07802400      -0.07449629
Zn       4.67833000       6.19993000      -0.07792000       0.18845892       0.54781019      -0.18512984
Zn       1.85177000       6.28113000      -5.37249000       0.24893024       0.10621656       0.33513877
Zn       4.94139000       6.26148000      -5.23884000      -0.63580078       0.35939715      -0.79799596
Zn       3.10568000       7.28971000      -2.76521000       0.20641085       0.11485246       0.04354735
Zn       0.03021000       7.29513000      -2.87999000      -0.31558221      -0.03307629       0.29875586
Zn       3.15690000       7.37640000      -7.96385000       0.31093865      -0.23718284      -0.02492275
Zn       0.04886000       7.48106000      -8.10790000      -0.21492282      -0.58378642       1.23651212
Zn       0.02451000       9.52379000      -0.19895000       0.03718499       0.25042751       0.55745549
Zn       3.09966000       9.32703000      -0.19876000      -0.76567600      -0.39176273      -0.03254334
Zn       6.16010000       9.89833000      -5.56919000       0.10761523      -0.03626861      -0.06446962
Zn       3.07812000       9.44347000      -5.39081000       1.21146541      -0.97438580      -0.65122068
Zn       1.54960000      10.10002000      -3.17650000       0.93768366      -0.24088463       0.29056516
Zn       4.84661000       9.97540000      -2.79265000      -1.68383860      -0.17699753       0.36389214
Zn       1.61451000      10.36758000      -8.22100000      -0.76759740      -0.42974650      -0.27934275
Zn       4.52429000      10.16247000      -8.55160000       0.56467359      -0.21700544       0.54114626
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.33231974 magmom=0.0004753 free_energy=-279.3325617 stress="-0.007763110932045377 0.0014171471862236278 0.0002143690936074855 0.0014171471862236278 0.026872197147966275 -0.004587179524770657 0.0002143690936074855 -0.004587179524770657 0.012643179651370432" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00256115       0.00900839       0.73521128
O        4.70901000       0.37493000      -1.99708000       0.00000310      -0.00626329       0.73832281
O        1.56967000       0.37493000      -7.23145000       0.00416352       0.02595957       0.71685818
O        4.70901000       0.37493000      -7.23163000      -0.00409886       0.02636910       0.71808272
O        3.13933000       1.37281000      -4.61426000       0.00957624      -0.13256010       0.08661006
O        6.27867000       1.37281000      -4.61445000       0.00279019      -0.13125604       0.09319519
O        3.13933000       1.37281000      -9.84882000       0.00419686      -0.10154680       0.12455394
O        6.27867000       1.37281000      -9.84900000      -0.00949885      -0.10023445       0.11734830
O        0.00000000       3.36856000      -1.99680000      -0.14879025      -0.53897205       0.05385924
O        3.13934000       3.36856000      -1.99698000       0.05129441      -0.55829794       0.06404484
O        0.00000000       3.36856000      -7.23136000      -0.04041480      -0.40232107       0.00659278
O        3.13934000       3.36856000      -7.23154000       0.06611498      -0.31049494      -0.00778736
O        1.56967000       4.36645000      -4.61417000       0.24279131       0.18039727      -0.16822619
O        4.70900000       4.36645000      -4.61435000       0.02509772       0.41035655      -0.14719153
O        1.56967000       4.36645000      -9.84873000      -0.11099238       0.49757826       0.02730911
O        4.70900000       4.36645000      -9.84891000       0.03823569       0.12725663       0.05800140
O        1.50108000       6.20520000      -2.02789000      -0.04160466       1.00421653       0.23925177
O        4.57597000       6.35160000      -2.04814000       1.63822132      -0.74801254       0.18107006
O        1.53899000       6.34238000      -7.24347000       0.26542798       0.16230670      -0.70382365
O        4.78967000       6.37202000      -7.31845000      -0.39026232      -0.25365669       0.08128051
O        3.26046000       7.48116000      -4.81326000       0.59928291      -0.14925714       0.50599194
O        0.20231000       7.32662000      -4.75089000      -0.19316666       0.21398336      -0.26278709
O        3.13002000       7.36882000      -9.94766000      -0.51909808       0.21725921       0.24257708
O        6.20891000       7.48376000      -9.99740000      -0.37911216       0.13926409      -0.27789167
O        0.13946000       9.29174000      -2.18361000       0.53069976      -0.14740883      -0.37282634
O        3.11726000       9.17366000      -2.19791000      -0.29317319       0.45698321      -0.37008007
O        6.17348000       9.54624000      -7.59380000       0.65221567      -0.04118064       0.79333575
O        3.17655000       9.53753000      -7.47282000      -0.70538054      -0.60604937       0.64645665
O        1.56225000      10.69622000      -4.93153000       0.34784722      -0.88716355      -0.03973256
O        4.64511000      10.32416000      -4.66672000      -0.19900476       0.48988107       0.62159097
O        1.63438000      10.44311000     -10.08184000      -0.71288120       0.14834828      -0.13669940
O        4.68287000      10.48265000      -0.01786000      -0.65188391      -0.39486891       1.27568783
Zn       1.56967000       0.37493000      -0.00603000      -0.00424158       0.99267457      -1.42120598
Zn       4.70901000       0.37493000      -0.00622000       0.00270753       0.98702305      -1.42408293
Zn       1.56967000       0.37493000      -5.24059000       0.00134517       1.00141103      -1.38849204
Zn       4.70901000       0.37493000      -5.24077000      -0.00483566       0.99817689      -1.38850570
Zn       3.13933000       1.37281000      -2.62340000       0.00305679      -0.14436603       0.70096895
Zn       6.27867000       1.37281000      -2.62359000      -0.00816759      -0.15603455       0.70197630
Zn       3.13933000       1.37281000      -7.85796000      -0.00023493      -0.22876235       0.67798352
Zn       6.27867000       1.37281000      -7.85814000      -0.00089557      -0.19868534       0.68328589
Zn       0.00000000       3.36856000      -0.00594000       0.10515103      -0.51249841      -0.34093937
Zn       3.13934000       3.36856000      -0.00613000      -0.12337683      -0.45174892      -0.36937570
Zn       0.00000000       3.36856000      -5.24050000       0.06643422      -0.40778335      -0.24025594
Zn       3.13934000       3.36856000      -5.24068000      -0.02729789      -0.48863688      -0.19337998
Zn       1.56967000       4.36645000      -2.62331000      -0.01117594      -0.09112397       0.07188666
Zn       4.70900000       4.36645000      -2.62350000      -0.02091771       0.52919852       0.20974669
Zn       1.56967000       4.36645000      -7.85787000      -0.06677932       0.57822365       0.18918071
Zn       4.70900000       4.36645000      -7.85805000       0.07060877       0.48287580       0.24200595
Zn       1.40799000       6.34756000     -10.40228000       1.08142218      -0.47244320      -0.92039730
Zn       4.65014000       6.23471000     -10.45985000       0.05299853       0.57751440      -0.75809576
Zn       1.85410000       6.27597000      -5.23068000      -1.31158308      -0.11711482      -0.53116456
Zn       4.91892000       6.29023000      -5.25722000      -0.20441362       0.39901471      -0.45599696
Zn       3.09122000       7.25434000      -2.74900000      -0.75424629       0.17694347      -0.29666022
Zn       0.01821000       7.34261000      -2.85832000      -0.16148857      -0.39357153       1.00535665
Zn       3.15355000       7.32786000      -7.94263000      -0.22343865       0.11415511       0.16420491
Zn       6.25758000       7.46149000      -8.08126000       0.39627955      -0.05858566       1.31809491
Zn       0.01220000       9.48517000      -0.22793000       0.56702242      -0.14382779       0.18893501
Zn       3.00532000       9.30935000      -0.24557000       0.83967565      -0.16905921       0.13969401
Zn       6.19642000       9.85292000      -5.53957000       0.80420795      -0.31600847      -0.66801621
Zn       3.15916000       9.40893000      -5.40747000      -0.63395756       0.24581126      -0.56074033
Zn       1.69172000      10.13087000      -3.14571000      -0.33831953      -0.47456553       0.15762226
Zn       4.77870000      10.02588000      -2.78704000      -0.33755100      -0.13543694      -0.27602635
Zn       1.58919000      10.41353000      -8.22204000      -0.23859015      -0.97825395       0.26782641
Zn       4.59171000      10.16869000      -8.53250000       0.40456655       0.25586058      -1.12562006
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-278.91826367 magmom=0.0002451 free_energy=-278.91958027 stress="-0.007473809038619571 -0.0013245889700601978 -0.0003021698942019664 -0.0013245889700601978 0.025798269194167486 -0.0031278862985141373 -0.0003021698942019664 -0.0031278862985141373 0.011617128266861301" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00435502       0.00280109       0.73101920
O        4.70901000       0.37493000      -1.99708000      -0.00332593       0.00262484       0.73181974
O        1.56967000       0.37493000      -7.23145000       0.00504400       0.04203807       0.71734334
O        4.70901000       0.37493000      -7.23163000      -0.00566588       0.03331234       0.71870386
O        3.13933000       1.37281000      -4.61426000      -0.00907316      -0.11878474       0.08532342
O        6.27867000       1.37281000      -4.61445000       0.01978303      -0.10533877       0.08665930
O        3.13933000       1.37281000      -9.84882000      -0.00118543      -0.07899219       0.12493974
O        6.27867000       1.37281000      -9.84900000      -0.00647163      -0.09325171       0.12103406
O        0.00000000       3.36856000      -1.99680000      -0.00677124      -0.53502810       0.03606831
O        3.13934000       3.36856000      -1.99698000      -0.00199199      -0.47986692       0.03055452
O        0.00000000       3.36856000      -7.23136000       0.02453491      -0.37500604       0.03176536
O        3.13934000       3.36856000      -7.23154000      -0.04317578      -0.26133640       0.02236234
O        1.56967000       4.36645000      -4.61417000       0.07417964       0.20894289      -0.03367197
O        4.70900000       4.36645000      -4.61435000       0.08141215       0.47821597      -0.20325209
O        1.56967000       4.36645000      -9.84873000      -0.08297289       0.42371868       0.12409895
O        4.70900000       4.36645000      -9.84891000      -0.07974707       0.41897215       0.05064912
O        1.51528000       6.29512000      -1.93217000       0.09644724      -0.30834591      -0.34271580
O        4.72747000       6.33564000      -2.00373000      -0.41329525      -0.27789249      -0.13204026
O        1.47590000       6.43497000      -7.31679000       0.62379470      -0.91519642       0.35473163
O        4.75024000       6.31681000      -7.31126000      -0.46809960      -0.10879339      -0.02208491
O        3.25599000       7.36169000      -4.76535000       0.33833941       0.65460666       0.26498876
O        0.08669000       7.51725000      -4.73821000       0.39995940      -0.79157147      -0.37802194
O        3.00817000       7.51244000      -9.87660000       0.40190248      -1.09039311      -0.09703513
O        6.17992000       7.49863000     -10.00454000      -0.59121123      -0.06357962       0.61802590
O        0.20659000       9.22849000      -2.28615000      -0.67923242       1.16693828       0.75286534
O        3.13730000       9.17031000      -2.32300000       0.19690641      -0.64824126       1.88802827
O        6.26581000       9.45893000      -7.51274000      -0.48346562       0.21275091       0.16165750
O        3.18503000       9.58250000      -7.36698000      -0.09021491      -0.19639259      -1.10526234
O        1.52555000      10.67803000      -4.86387000       0.97585167      -0.56275570      -0.21548671
O        4.66555000      10.41958000      -4.66629000      -0.09310161      -0.14813835       0.03621926
O        1.51539000      10.38183000     -10.09305000       0.67759451       0.69835835       0.27007855
O        4.68322000      10.32966000     -10.33186000      -1.04199158       0.22958137      -1.25760263
Zn       1.56967000       0.37493000      -0.00603000      -0.00319282       0.98317661      -1.42164995
Zn       4.70901000       0.37493000      -0.00622000       0.00401426       0.98139875      -1.42265500
Zn       1.56967000       0.37493000      -5.24059000      -0.00206512       0.98380480      -1.38846295
Zn       4.70901000       0.37493000      -5.24077000       0.00083736       0.99324932      -1.38868959
Zn       3.13933000       1.37281000      -2.62340000       0.00400385      -0.16842944       0.70264459
Zn       6.27867000       1.37281000      -2.62359000      -0.00434855      -0.15394510       0.70788149
Zn       3.13933000       1.37281000      -7.85796000      -0.00291404      -0.24753667       0.66674422
Zn       6.27867000       1.37281000      -7.85814000       0.00270234      -0.21498338       0.67520298
Zn       0.00000000       3.36856000      -0.00594000       0.02635140      -0.46314972      -0.36006697
Zn       3.13934000       3.36856000      -0.00613000      -0.04397797      -0.41154670      -0.35159326
Zn       0.00000000       3.36856000      -5.24050000      -0.12318372      -0.43581177      -0.23646197
Zn       3.13934000       3.36856000      -5.24068000       0.15765992      -0.49555382      -0.20835445
Zn       1.56967000       4.36645000      -2.62331000      -0.08056587       0.49503048       0.48777096
Zn       4.70900000       4.36645000      -2.62350000       0.05441494       0.65793345       0.21633899
Zn       1.56967000       4.36645000      -7.85787000      -0.10285562       0.69518696       0.23951784
Zn       4.70900000       4.36645000      -7.85805000       0.06806880       0.19308229       0.12842244
Zn       1.36888000       6.33446000     -10.31423000       1.05548272      -0.24155419      -0.93758711
Zn       4.62479000       6.30424000     -10.41419000      -0.27826448       0.53654045      -0.76377334
Zn       1.78150000       6.26431000      -5.11739000      -1.81023421       0.41503679      -1.13336695
Zn       4.88348000       6.34148000      -5.30199000       0.25869901       0.07300260       0.16546578
Zn       3.04856000       7.22244000      -2.74280000       0.56657866      -0.35975139       0.26170523
Zn       6.27440000       7.36597000      -2.78603000      -0.06093192      -0.55561847       0.25031948
Zn       3.13854000       7.28606000      -7.91246000      -0.31110531       0.64003514       0.09330126
Zn       6.20740000       7.43889000      -7.98230000       0.43135912       0.51409234       0.12995699
Zn       0.02950000       9.43352000      -0.25088000      -0.09250126      -0.72191907      -0.89269804
Zn       2.94912000       9.28326000      -0.28327000       0.72452357       0.32753143       0.06820353
Zn       6.26883000       9.78748000      -5.54066000      -0.30169517      -0.39189083       0.36330185
Zn       3.21493000       9.38446000      -5.45296000      -0.38581370       0.64408949       0.53466016
Zn       1.81115000      10.13998000      -3.11226000      -1.88582229       0.28588470      -0.86623230
Zn       4.69474000      10.06863000      -2.79770000       1.97911339      -0.15230726      -0.68507913
Zn       1.55008000      10.40338000      -8.21153000       0.62671817      -1.12427610       0.14185257
Zn       4.68017000      10.18062000      -8.55383000      -0.29016681      -0.69475810       2.05161797
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-278.95371451 magmom=0.0002295 free_energy=-278.95410429 stress="-0.004999784153634805 -0.0022909856768270724 -0.0005722152714612873 -0.0022909856768270724 0.02643877379065049 -0.0034625138814158886 -0.0005722152714612873 -0.0034625138814158886 0.008927450472256949" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00972927       0.00621249       0.72285137
O        4.70901000       0.37493000      -1.99708000      -0.00679327       0.01653327       0.72073031
O        1.56967000       0.37493000      -7.23145000       0.00027844       0.01841413       0.73106216
O        4.70901000       0.37493000      -7.23163000       0.00048975       0.02126957       0.73080765
O        3.13933000       1.37281000      -4.61426000      -0.02179529      -0.10280235       0.10135756
O        6.27867000       1.37281000      -4.61445000       0.02921360      -0.10355415       0.09165551
O        3.13933000       1.37281000      -9.84882000      -0.01445381      -0.11501846       0.10777466
O        6.27867000       1.37281000      -9.84900000       0.00427773      -0.12661050       0.11616905
O        0.00000000       3.36856000      -1.99680000       0.14312844      -0.56338303      -0.00607878
O        3.13934000       3.36856000      -1.99698000      -0.08121202      -0.38206732      -0.02047518
O        0.00000000       3.36856000      -7.23136000       0.03086745      -0.40946454       0.07058513
O        3.13934000       3.36856000      -7.23154000      -0.10606619      -0.42420701       0.07039629
O        1.56967000       4.36645000      -4.61417000       0.03025451       0.35067995       0.14701314
O        4.70900000       4.36645000      -4.61435000       0.13786727       0.59538665      -0.20535957
O        1.56967000       4.36645000      -9.84873000      -0.14651258       0.24009150       0.08188702
O        4.70900000       4.36645000      -9.84891000      -0.11317476       0.57054729      -0.01291567
O        1.53694000       6.34741000      -1.89345000      -0.42447559      -0.68152508      -0.23620683
O        4.83366000       6.24337000      -1.97065000      -1.08909660       0.39818179      -0.06734235
O        1.51728000       6.34739000      -7.32486000      -0.63143362      -0.29135740       0.71903704
O        4.61857000       6.24613000      -7.29987000       0.77790696       0.56572892       0.11340053
O        3.31348000       7.38117000      -4.65139000      -1.07335709       0.05370603      -0.48317828
O        0.05674000       7.55476000      -4.79907000       0.54395782      -0.48317387       0.61528497
O        2.94926000       7.44174000      -9.82386000       0.21647729      -0.41071816      -0.36851526
O        6.04558000       7.51096000      -9.87899000       1.15626031      -0.14689341       0.29909897
O        0.14688000       9.38585000      -2.26014000       0.20058847      -0.32636647      -0.09778985
O        3.17530000       9.08843000      -2.12201000      -0.13929922       0.39857416      -1.76809359
O        6.27592000       9.40995000      -7.39393000      -0.58736104       0.18817881      -0.77952844
O        3.15615000       9.56184000      -7.44530000       0.43620709      -0.63591715       0.09497197
O        1.69623000      10.52030000      -4.87118000      -0.17126785      -0.16448807      -0.79179095
O        4.66550000      10.49978000      -4.65324000       0.56964854      -0.49430535      -0.73383254
O        1.48622000      10.45587000     -10.05716000      -0.23556334      -0.28797301      -0.17475466
O        4.47830000      10.21663000     -10.34818000       1.98074014       0.53114197       0.70886406
Zn       1.56967000       0.37493000      -0.00603000      -0.00326383       0.99142208      -1.40672479
Zn       4.70901000       0.37493000      -0.00622000       0.00461455       1.00085036      -1.40508220
Zn       1.56967000       0.37493000      -5.24059000      -0.00357614       0.98094409      -1.40297719
Zn       4.70901000       0.37493000      -5.24077000       0.00369562       0.99831875      -1.40558443
Zn       3.13933000       1.37281000      -2.62340000       0.00142628      -0.19860812       0.69506195
Zn       6.27867000       1.37281000      -2.62359000       0.00135725      -0.15137896       0.70892567
Zn       3.13933000       1.37281000      -7.85796000      -0.00030859      -0.18967525       0.67693017
Zn       6.27867000       1.37281000      -7.85814000      -0.00055062      -0.19800628       0.67101351
Zn       0.00000000       3.36856000      -0.00594000      -0.12717660      -0.38400680      -0.30844587
Zn       3.13934000       3.36856000      -0.00613000       0.11335397      -0.35051166      -0.25814763
Zn       0.00000000       3.36856000      -5.24050000      -0.25827263      -0.49356571      -0.27009834
Zn       3.13934000       3.36856000      -5.24068000       0.26755236      -0.43944974      -0.30172136
Zn       1.56967000       4.36645000      -2.62331000      -0.11884026       0.34734215       0.57496531
Zn       4.70900000       4.36645000      -2.62350000       0.09162424       0.25443899       0.08215475
Zn       1.56967000       4.36645000      -7.85787000      -0.02276413       0.37488677       0.24871735
Zn       4.70900000       4.36645000      -7.85805000       0.02490881      -0.23272337      -0.11652543
Zn       1.38806000       6.30579000     -10.27487000      -0.02374207       0.34234852      -0.60681248
Zn       4.57848000       6.40710000     -10.41195000      -0.49348418      -0.59478630      -0.63128036
Zn       1.59836000       6.27577000      -5.06189000       0.09596298       0.97037044      -1.12186404
Zn       4.85654000       6.39960000      -5.34466000      -0.16204688      -0.53990108       0.41958783
Zn       3.03089000       7.17012000      -2.72485000       1.21310350       0.07380167       0.26169728
Zn       6.24765000       7.36555000      -2.68859000       0.21139651       0.32765221      -0.38774198
Zn       3.10366000       7.27861000      -7.87493000      -0.30185375       0.98697305      -0.17675322
Zn       6.18025000       7.43640000      -7.85914000       0.38420499      -0.30112614      -0.06729424
Zn       0.04757000       9.34069000      -0.31623000      -0.70491431       0.57233599       0.65797123
Zn       2.92678000       9.26775000      -0.31156000      -0.82667097       0.02014066       2.00755942
Zn       0.05935000       9.69377000      -5.51794000      -0.59051025       0.17695964       1.61877658
Zn       3.25198000       9.39363000      -5.47999000       0.04819775       0.38609155       0.24801391
Zn       1.84585000      10.15042000      -3.10802000      -0.71756390      -0.81660937       0.83032276
Zn       4.70356000      10.10072000      -2.84354000       0.45780251      -0.44482273       0.05751933
Zn       1.54082000      10.32372000      -8.19311000       0.48676865      -0.67833432      -0.35341459
Zn       4.76552000      10.15777000      -8.48878000      -0.47646166      -0.59619230      -0.03583435
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.05707574 magmom=0.0002171 free_energy=-279.05861065 stress="-0.009026665476355951 0.0027070587247954928 -0.0009007717946098743 0.0027070587247954928 0.024888440701431064 -0.004391550325136289 -0.0009007717946098743 -0.004391550325136289 0.011386907025824951" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00713089       0.00975594       0.71824224
O        4.70901000       0.37493000      -1.99708000      -0.00851097       0.01251443       0.71877753
O        1.56967000       0.37493000      -7.23145000       0.00023791       0.01163496       0.72856049
O        4.70901000       0.37493000      -7.23163000      -0.00271956      -0.00364101       0.73124408
O        3.13933000       1.37281000      -4.61426000      -0.01485211      -0.11811613       0.11053208
O        6.27867000       1.37281000      -4.61445000       0.01551090      -0.13775754       0.10322333
O        3.13933000       1.37281000      -9.84882000      -0.02197520      -0.15209188       0.09680006
O        6.27867000       1.37281000      -9.84900000       0.01146954      -0.15474799       0.10438668
O        0.00000000       3.36856000      -1.99680000       0.02695858      -0.49725691       0.00017815
O        3.13934000       3.36856000      -1.99698000      -0.06546105      -0.36801409      -0.01237961
O        0.00000000       3.36856000      -7.23136000      -0.07424756      -0.50178808       0.05939993
O        3.13934000       3.36856000      -7.23154000      -0.02870537      -0.47890845       0.04566424
O        1.56967000       4.36645000      -4.61417000      -0.04652471       0.50136715       0.19435498
O        4.70900000       4.36645000      -4.61435000       0.14833046       0.77709339      -0.10593499
O        1.56967000       4.36645000      -9.84873000      -0.13994455       0.06384472       0.11341916
O        4.70900000       4.36645000      -9.84891000      -0.10352104       0.65890255      -0.01915148
O        1.47934000       6.27182000      -1.91247000      -0.14965392       0.28489603      -0.12259897
O        4.71474000       6.24521000      -1.95536000       0.04785083       0.68843471      -0.09738494
O        1.46515000       6.21209000      -7.17935000       0.03751452       1.16672056       0.05415677
O        4.61934000       6.28924000      -7.27315000       0.08471095       0.18551592      -0.18026538
O        3.16974000       7.41388000      -4.63754000       0.10294264      -0.35632459      -0.62301911
O        0.08522000       7.51815000      -4.72691000      -1.67153698       1.01858000       1.00978025
O        2.94275000       7.29132000      -9.83211000      -0.01506380       1.31583298       0.22270224
O        6.11730000       7.47838000      -9.70588000       0.34428064      -0.33178370      -1.16440618
O        0.12876000       9.51113000      -2.24351000       0.73360837      -0.90888152      -0.35886069
O        3.19294000       9.07673000      -2.17715000       0.02918802       0.67363250      -0.00933030
O        6.19137000       9.39874000      -7.38335000       1.21242043      -0.12678540       0.69652210
O        3.19912000       9.39649000      -7.53259000      -0.18465311      -0.50169075       0.63920472
O        1.81037000      10.34430000      -4.98327000      -1.44813433       0.89701478       1.19237899
O        4.78511000      10.47842000      -4.76756000      -0.02195232      -0.27313371       0.32941317
O        1.44011000      10.48646000     -10.04518000       0.13189769      -0.78946774      -0.22189426
O        4.60747000      10.18664000     -10.29846000      -0.05697959      -0.22923796       0.48437957
Zn       1.56967000       0.37493000      -0.00603000      -0.00488423       1.00342413      -1.39090202
Zn       4.70901000       0.37493000      -0.00622000       0.00368010       1.01623346      -1.39150367
Zn       1.56967000       0.37493000      -5.24059000      -0.00776954       0.99913693      -1.40180037
Zn       4.70901000       0.37493000      -5.24077000       0.00558288       1.00802654      -1.40636165
Zn       3.13933000       1.37281000      -2.62340000       0.00003430      -0.19656768       0.67617804
Zn       6.27867000       1.37281000      -2.62359000      -0.00298305      -0.15240687       0.68518876
Zn       3.13933000       1.37281000      -7.85796000       0.00587169      -0.15664120       0.67907224
Zn       6.27867000       1.37281000      -7.85814000      -0.01043241      -0.15477676       0.67763498
Zn       0.00000000       3.36856000      -0.00594000      -0.19377764      -0.34633497      -0.24755573
Zn       3.13934000       3.36856000      -0.00613000       0.17773265      -0.33165405      -0.20594152
Zn       0.00000000       3.36856000      -5.24050000      -0.13973301      -0.45397788      -0.26871462
Zn       3.13934000       3.36856000      -5.24068000       0.12700152      -0.30704945      -0.29763001
Zn       1.56967000       4.36645000      -2.62331000      -0.11900236       0.00947391       0.27226293
Zn       4.70900000       4.36645000      -2.62350000       0.10648341      -0.10060085      -0.01236793
Zn       1.56967000       4.36645000      -7.85787000      -0.01160392      -0.07285598       0.19588298
Zn       4.70900000       4.36645000      -7.85805000       0.01458332      -0.03551248      -0.13961452
Zn       1.40626000       6.28790000     -10.27183000      -0.97635412      -0.27166747      -0.69290273
Zn       4.51412000       6.48521000     -10.44489000       1.29377387      -1.08045901      -0.08107360
Zn       1.41362000       6.32811000      -5.07024000       2.27357072      -1.10582540      -1.08416137
Zn       4.81648000       6.43364000      -5.36227000      -0.91764371      -0.39799468       1.09498389
Zn       3.07610000       7.11413000      -2.69138000       0.16856691       0.22333212      -0.19692155
Zn       6.22934000       7.37457000      -2.60585000       0.16339090      -0.04267203      -0.49449326
Zn       3.04656000       7.32163000      -7.84136000      -0.46760857       0.10008389       0.17642038
Zn       6.17493000       7.41917000      -7.73153000       0.59189500      -0.45509499      -0.24782538
Zn       0.02621000       9.26610000      -0.35012000      -0.41567714       0.59960128       1.59319142
Zn       2.87475000       9.26059000      -0.24322000       0.62244627       0.60588000       0.84440159
Zn       0.10078000       9.59904000      -5.41505000      -0.22402435      -0.10751884       0.33065526
Zn       3.30265000       9.41659000      -5.49739000       1.15711450      -0.86147010      -0.36276320
Zn       1.83165000      10.12179000      -3.07834000      -0.54643036      -0.51942040      -0.54982934
Zn       4.74520000      10.11207000      -2.89934000      -0.54959729      -0.22078768      -0.44622417
Zn       1.55954000      10.19631000      -8.19133000       0.07942086      -0.52879036      -0.28980362
Zn       4.82576000      10.10021000      -8.40783000      -1.08324341      -0.00122635      -1.45557704
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.0200126 magmom=0.0001252 free_energy=-279.02028373 stress="-0.01139438650707841 0.0019907546762275162 -0.000647949156492897 0.0019907546762275162 0.021617544289658883 -0.0032764057606700535 -0.000647949156492897 -0.0032764057606700535 0.007075414178955919" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00678884       0.02564155       0.72296105
O        4.70901000       0.37493000      -1.99708000      -0.00881614       0.01267697       0.72573263
O        1.56967000       0.37493000      -7.23145000       0.00390117       0.02264972       0.72052885
O        4.70901000       0.37493000      -7.23163000      -0.00530553       0.02068061       0.72250385
O        3.13933000       1.37281000      -4.61426000      -0.00861343      -0.13107210       0.10654633
O        6.27867000       1.37281000      -4.61445000       0.00388969      -0.15585857       0.10121355
O        3.13933000       1.37281000      -9.84882000      -0.02559852      -0.13851367       0.10487052
O        6.27867000       1.37281000      -9.84900000       0.01811623      -0.14770235       0.10882911
O        0.00000000       3.36856000      -1.99680000      -0.09819647      -0.46513402       0.04402977
O        3.13934000       3.36856000      -1.99698000      -0.02054155      -0.31446600       0.01994847
O        0.00000000       3.36856000      -7.23136000      -0.03973339      -0.40460067       0.02173138
O        3.13934000       3.36856000      -7.23154000      -0.06039320      -0.30690838       0.01176601
O        1.56967000       4.36645000      -4.61417000      -0.18133783       0.40240367       0.14734457
O        4.70900000       4.36645000      -4.61435000       0.08804217       0.77539605      -0.01480314
O        1.56967000       4.36645000      -9.84873000      -0.00951333       0.00186654       0.29687457
O        4.70900000       4.36645000      -9.84891000      -0.13025410       0.69065510      -0.04392694
O        1.40504000       6.24464000      -1.95088000       0.72707840       0.27287154       0.11733567
O        4.63480000       6.35106000      -1.94624000       1.16239878      -0.88912915       0.20772629
O        1.42075000       6.28300000      -7.05397000       0.51967888      -0.13217916      -1.18488043
O        4.63719000       6.35471000      -7.27625000      -0.55246357      -0.59194114      -0.00283046
O        3.03837000       7.37379000      -4.73648000       0.28621749      -0.15085570       0.42653397
O        6.14334000       7.59670000      -4.49117000       0.20643043      -0.94682800      -0.96674465
O        2.93971000       7.38152000      -9.81545000       0.06742663       0.12795953      -0.13918980
O        6.24948000       7.39553000      -9.74699000      -1.09717304       0.28677997      -0.19681003
O        0.20466000       9.43749000      -2.27109000      -1.06369614      -0.56818930       0.84707250
O        3.23369000       9.17580000      -2.27357000       0.23842433      -0.34882230       1.54117005
O        0.02284000       9.37315000      -7.28785000      -0.19946152      -0.13075621      -0.21951039
O        3.21919000       9.18965000      -7.48268000       0.07588807       1.73037214       0.29034195
O        1.72655000      10.34253000      -4.90158000       1.17496984       0.45697159      -0.29993515
O        4.85772000      10.42239000      -4.81636000      -0.97673762       0.52221322       0.26254931
O        1.42303000      10.37277000     -10.06214000       0.13752388       0.20804298       0.49529135
O        4.73571000      10.15380000     -10.16845000      -1.65394356       0.17095445      -0.99565568
Zn       1.56967000       0.37493000      -0.00603000      -0.00317283       0.99458518      -1.39666563
Zn       4.70901000       0.37493000      -0.00622000       0.00286855       1.00790495      -1.40145664
Zn       1.56967000       0.37493000      -5.24059000      -0.00938779       1.00086994      -1.39419383
Zn       4.70901000       0.37493000      -5.24077000       0.00877894       1.00461101      -1.39566532
Zn       3.13933000       1.37281000      -2.62340000       0.00332197      -0.21314508       0.66962281
Zn       6.27867000       1.37281000      -2.62359000      -0.00738020      -0.16757069       0.67693821
Zn       3.13933000       1.37281000      -7.85796000       0.00495504      -0.20656210       0.66865936
Zn       6.27867000       1.37281000      -7.85814000      -0.00844513      -0.19150236       0.67409031
Zn       0.00000000       3.36856000      -0.00594000      -0.24303869      -0.37916437      -0.25754916
Zn       3.13934000       3.36856000      -0.00613000       0.21959127      -0.35812307      -0.20775732
Zn       0.00000000       3.36856000      -5.24050000      -0.05330037      -0.41471687      -0.19881944
Zn       3.13934000       3.36856000      -5.24068000       0.04216501      -0.26418150      -0.22214462
Zn       1.56967000       4.36645000      -2.62331000      -0.11994904       0.02354395       0.09719216
Zn       4.70900000       4.36645000      -2.62350000       0.11563556       0.17092451       0.07294962
Zn       1.56967000       4.36645000      -7.85787000      -0.06489929       0.26103887       0.35675134
Zn       4.70900000       4.36645000      -7.85805000       0.01462265       0.34619647      -0.07787320
Zn       1.38272000       6.26118000     -10.30745000       0.32399868      -0.21222149      -0.83988892
Zn       4.51330000       6.50152000      -0.00853000       0.94821297      -0.64354361       0.79605204
Zn       1.34161000       6.34211000      -5.12612000       0.69903042       0.14220563       0.58393696
Zn       4.73345000       6.44248000      -5.32376000      -0.75797628      -0.36711918       0.77849729
Zn       3.11864000       7.08364000      -2.67758000      -1.60740930       1.29508876      -1.19711989
Zn       6.22132000       7.38451000      -2.55615000       0.12489833       0.16484579      -0.08509842
Zn       2.97132000       7.36067000      -7.80420000      -0.05350024      -1.56219168      -0.07608668
Zn       6.20147000       7.38496000      -7.63478000       0.27811642       0.37889266      -1.20524128
Zn       6.26648000       9.22643000      -0.30820000       0.26149846      -0.01238182       0.23956469
Zn       2.85368000       9.27896000      -0.12912000       1.77192831       0.08052315      -0.75168701
Zn       0.12613000       9.50294000      -5.30013000       0.02904940      -0.55381618      -0.29660693
Zn       3.38916000       9.40516000      -5.52313000      -0.81054331      -0.05319703       0.61600785
Zn       1.79089000      10.07015000      -3.07520000       0.02916229       0.04726215      -0.31577375
Zn       4.76374000      10.10618000      -2.96869000       0.20520342      -0.40771427       0.07364140
Zn       1.58286000      10.05188000      -8.20502000       0.15145823      -0.19882158      -0.09970931
Zn       4.83269000      10.03842000      -8.38823000      -0.08048934      -0.61769905       1.13681827
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.29678868 magmom=1.84e-05 free_energy=-279.29697673 stress="-0.00937563057966699 -0.0017154831398223836 -0.0005747809186855912 -0.0017154831398223836 0.020712027805917167 -0.0029019799687742395 -0.0005747809186855912 -0.0029019799687742395 0.006206169900940799" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00665246       0.02048373       0.72226605
O        4.70901000       0.37493000      -1.99708000      -0.00703809       0.01576586       0.72254318
O        1.56967000       0.37493000      -7.23145000      -0.00116961       0.02808098       0.72346911
O        4.70901000       0.37493000      -7.23163000       0.00041082       0.03242414       0.72334603
O        3.13933000       1.37281000      -4.61426000      -0.01093836      -0.12196327       0.09977803
O        6.27867000       1.37281000      -4.61445000       0.00101418      -0.13217844       0.09212110
O        3.13933000       1.37281000      -9.84882000      -0.02891473      -0.12251600       0.11044315
O        6.27867000       1.37281000      -9.84900000       0.02047905      -0.14352525       0.11746843
O        0.00000000       3.36856000      -1.99680000       0.02047545      -0.48851972       0.03470712
O        3.13934000       3.36856000      -1.99698000      -0.05206938      -0.35688800       0.00971385
O        0.00000000       3.36856000      -7.23136000       0.02927697      -0.32189099       0.02848546
O        3.13934000       3.36856000      -7.23154000      -0.14202928      -0.35510581       0.02730911
O        1.56967000       4.36645000      -4.61417000      -0.25384171       0.59868438       0.01522849
O        4.70900000       4.36645000      -4.61435000      -0.01516775       0.68577914      -0.03763548
O        1.56967000       4.36645000      -9.84873000      -0.01501914       0.00572799       0.30096486
O        4.70900000       4.36645000      -9.84891000      -0.12500478       0.55113780      -0.01397684
O        1.48489000       6.27912000      -1.96718000       0.23593451      -0.12980310      -0.00011336
O        4.73803000       6.29274000      -1.92856000      -0.78464158      -0.31703591      -0.51794002
O        1.47124000       6.32128000      -7.14658000      -0.52606131      -1.11975664       0.24741379
O        4.56752000       6.31412000      -7.27811000       0.43810958       0.11618236       0.35011553
O        2.97609000       7.31655000      -4.74099000      -0.08924164       0.61879264       0.60576109
O        5.97515000       7.51755000      -4.46702000       1.46699034      -0.18997507      -0.93476922
O        2.94607000       7.47670000      -9.80890000      -0.07397383      -1.39638888       0.09591235
O        6.17078000       7.36796000      -9.83612000       0.14945018       0.14751840       0.61472578
O        0.11189000       9.27820000      -2.16723000       0.34731901       0.93857049      -0.49340919
O        3.28895000       9.21389000      -2.07653000      -0.69185158      -0.19489658      -0.69228746
O        0.09527000       9.31655000      -7.21919000      -0.86264453      -0.19793128      -0.18438214
O        3.24111000       9.28942000      -7.38874000      -0.01575294      -0.18902688      -0.47892312
O        1.81218000      10.43091000      -4.87191000      -0.51844910      -0.59976523      -0.17778530
O        4.77794000      10.47042000      -4.80953000       1.03798894       0.10774377      -0.10418010
O        1.41695000      10.30701000      -9.99350000      -0.54648686       0.35354493      -0.29881122
O        4.56414000      10.15074000     -10.18899000       1.34858103       0.42658871       0.96061535
Zn       1.56967000       0.37493000      -0.00603000      -0.00148521       0.98683133      -1.40291321
Zn       4.70901000       0.37493000      -0.00622000       0.00110768       1.00341708      -1.40566243
Zn       1.56967000       0.37493000      -5.24059000      -0.00570359       0.99321414      -1.39406419
Zn       4.70901000       0.37493000      -5.24077000       0.00547343       0.99854025      -1.39334628
Zn       3.13933000       1.37281000      -2.62340000       0.00078858      -0.20576598       0.68285774
Zn       6.27867000       1.37281000      -2.62359000      -0.00134066      -0.16641901       0.69051289
Zn       3.13933000       1.37281000      -7.85796000       0.00105688      -0.20906598       0.66494049
Zn       6.27867000       1.37281000      -7.85814000      -0.00439177      -0.22150176       0.66135626
Zn       0.00000000       3.36856000      -0.00594000      -0.29648162      -0.42292522      -0.27274920
Zn       3.13934000       3.36856000      -0.00613000       0.26823126      -0.36756016      -0.22897582
Zn       0.00000000       3.36856000      -5.24050000      -0.08298310      -0.44439701      -0.18959555
Zn       3.13934000       3.36856000      -5.24068000       0.07257228      -0.32953450      -0.23777141
Zn       1.56967000       4.36645000      -2.62331000      -0.10898243       0.08541588       0.13892560
Zn       4.70900000       4.36645000      -2.62350000       0.11765220       0.20920448       0.14256598
Zn       1.56967000       4.36645000      -7.85787000      -0.01392743       0.08531728       0.24218968
Zn       4.70900000       4.36645000      -7.85805000      -0.03016816       0.33192241      -0.09452193
Zn       1.37332000       6.23002000     -10.38307000       0.60874228       0.65426507      -0.32454624
Zn       4.56277000       6.47785000     -10.46596000      -0.43015970      -0.51580272       0.68481901
Zn       1.32411000       6.35102000      -5.15548000       0.06680088      -0.25897152       0.33504900
Zn       4.61752000       6.42384000      -5.25054000      -0.39805603      -1.21821788      -0.41546037
Zn       3.08958000       7.11945000      -2.71841000       0.26439641       0.89752190       0.08490304
Zn       6.22273000       7.39644000      -2.51794000       0.18094841      -0.67687062      -0.09287078
Zn       2.90847000       7.33112000      -7.77839000       1.42984806       0.26986925      -0.86590357
Zn       6.23217000       7.36892000      -7.61324000      -1.08525779      -0.00652979      -1.31688340
Zn       6.23847000       9.19823000      -0.24573000      -0.37476095       0.63067833       0.79833520
Zn       2.92635000       9.30353000      -0.06744000       0.26998711      -0.10209034      -1.09841827
Zn       0.14987000       9.39765000      -5.21015000       0.03781628       0.68903211      -0.26385767
Zn       3.42743000       9.38672000      -5.51509000      -1.22701322       0.00895689       0.95379719
Zn       1.75403000      10.01686000      -3.08076000       0.37136927      -0.58395570       0.95519641
Zn       4.78435000      10.07648000      -3.02174000      -0.36271625      -0.53088199       1.08844279
Zn       1.61219000       9.91233000      -8.22163000       0.13312929       0.31004456       0.44018573
Zn       4.82937000       9.95470000      -8.33549000       0.25112134      -0.16359906      -0.23471109
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.59032764 magmom=0.000543 free_energy=-279.59081227 stress="-0.008970293745032783 -0.0005118921093671224 -0.0010487042365909926 -0.0005118921093671224 0.019857851342328117 -0.0031799940867043765 -0.0010487042365909926 -0.0031799940867043765 0.006640809896905969" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00046401       0.01888744       0.72055658
O        4.70901000       0.37493000      -1.99708000      -0.00007116       0.03521779       0.71948006
O        1.56967000       0.37493000      -7.23145000      -0.00209076       0.02854845       0.73155569
O        4.70901000       0.37493000      -7.23163000      -0.00014572       0.01314876       0.73209029
O        3.13933000       1.37281000      -4.61426000      -0.00615942      -0.10593429       0.10641935
O        6.27867000       1.37281000      -4.61445000      -0.00415812      -0.10671354       0.10668624
O        3.13933000       1.37281000      -9.84882000      -0.01420451      -0.13026314       0.10174707
O        6.27867000       1.37281000      -9.84900000       0.00784411      -0.13435874       0.10220849
O        0.00000000       3.36856000      -1.99680000       0.09371926      -0.45840199       0.01218416
O        3.13934000       3.36856000      -1.99698000      -0.07465716      -0.43491095       0.00497035
O        0.00000000       3.36856000      -7.23136000      -0.08541472      -0.47324277       0.04911885
O        3.13934000       3.36856000      -7.23154000      -0.06425830      -0.49247419       0.03575717
O        1.56967000       4.36645000      -4.61417000      -0.12747886       0.59825699       0.07849133
O        4.70900000       4.36645000      -4.61435000      -0.15403063       0.56697340      -0.03383698
O        1.56967000       4.36645000      -9.84873000      -0.12876509       0.04263441       0.03358942
O        4.70900000       4.36645000      -9.84891000      -0.07166112       0.55186279       0.00419434
O        1.60215000       6.28929000      -1.97677000      -1.05565969      -0.15544045      -0.06173873
O        4.71539000       6.19093000      -1.99873000      -0.28900597       1.35972863       0.24286041
O        1.43696000       6.16673000      -7.21743000      -0.05095465       1.08693702       0.65820016
O        4.56803000       6.29058000      -7.20755000      -0.00529093       0.23971540       0.06609460
O        2.91629000       7.39126000      -4.63656000       0.43559379       0.44267606      -0.88575430
O        6.10431000       7.37748000      -4.65188000      -0.42362887       0.51606446       0.80987739
O        2.94007000       7.31333000      -9.79627000       0.06344506       0.33582309      -0.12709860
O        6.11230000       7.38464000      -9.79595000       0.88275297      -0.29749890       0.16829554
O        0.06270000       9.28765000      -2.13487000       0.39383837       0.02659506      -0.09649379
O        3.21243000       9.20154000      -2.01192000       0.27173514      -0.11336601      -1.00552229
O        0.00332000       9.22325000      -7.19405000       0.57532427       0.14926814       0.04173065
O        3.25047000       9.38390000      -7.36371000      -0.31447703      -1.28457281       0.28854139
O        1.81114000      10.39738000      -4.87308000      -0.51394570      -0.66307668       0.73923533
O        4.87599000      10.52952000      -4.81196000      -0.01514200      -0.91742520       0.31142477
O        1.32968000      10.31422000      -9.96457000       1.05848656      -0.36109508      -0.09135101
O        4.62174000      10.24658000     -10.05095000       0.04102697       0.06135264      -0.34350981
Zn       1.56967000       0.37493000      -0.00603000      -0.00157598       0.98969657      -1.40089140
Zn       4.70901000       0.37493000      -0.00622000       0.00176193       0.99828221      -1.39831734
Zn       1.56967000       0.37493000      -5.24059000       0.00107261       0.98737560      -1.41062480
Zn       4.70901000       0.37493000      -5.24077000       0.00020070       0.98765294      -1.41316638
Zn       3.13933000       1.37281000      -2.62340000      -0.00396332      -0.19602590       0.69005677
Zn       6.27867000       1.37281000      -2.62359000       0.00596020      -0.19484979       0.69194150
Zn       3.13933000       1.37281000      -7.85796000       0.00408831      -0.17986919       0.68608939
Zn       6.27867000       1.37281000      -7.85814000      -0.00742753      -0.18011297       0.68464427
Zn       0.00000000       3.36856000      -0.00594000      -0.16866556      -0.47316060      -0.23471716
Zn       3.13934000       3.36856000      -0.00613000       0.14606488      -0.40501230      -0.24376903
Zn       0.00000000       3.36856000      -5.24050000      -0.03117226      -0.46509490      -0.30143808
Zn       3.13934000       3.36856000      -5.24068000       0.00479177      -0.45760478      -0.30493144
Zn       1.56967000       4.36645000      -2.62331000      -0.03421889      -0.06668483       0.07863196
Zn       4.70900000       4.36645000      -2.62350000       0.05687899      -0.46236476      -0.00163354
Zn       1.56967000       4.36645000      -7.85787000       0.04560968      -0.65501107      -0.07660988
Zn       4.70900000       4.36645000      -7.85805000      -0.02170013       0.24002392       0.04229316
Zn       1.39881000       6.22966000      -0.01069000       0.12085874       0.43505623       0.44596024
Zn       4.59245000       6.41636000     -10.41740000      -0.61007300      -0.95944361      -0.22267728
Zn       1.31535000       6.34263000      -5.16595000       0.71328429      -1.09477835      -0.46842434
Zn       4.47602000       6.33913000      -5.19228000       0.43854760      -0.60812571      -0.33621838
Zn       3.06870000       7.21155000      -2.75777000       1.00466159       0.44322546       1.16753681
Zn       6.23291000       7.37042000      -2.48532000      -0.03910251      -0.87163736      -0.66237478
Zn       2.91653000       7.29778000      -7.79637000       0.87792077      -0.16757278      -0.32782014
Zn       6.20905000       7.34906000      -7.66829000      -0.57204056      -0.78981734      -0.70475346
Zn       6.19229000       9.20203000      -0.14329000      -0.16542488       0.53369081      -0.03277601
Zn       3.02103000       9.32021000      -0.06072000      -0.57546767       0.16268136       0.01567672
Zn       0.17570000       9.32439000      -5.13758000      -0.17669048       0.66402117      -0.92619064
Zn       3.40025000       9.37162000      -5.45239000      -0.28378779       0.59650281       0.71355791
Zn       1.73708000       9.93364000      -3.03916000       0.03893130       0.12762818       0.12325402
Zn       4.78533000      10.01701000      -3.02002000      -0.75880941      -0.01790374       0.48045968
Zn       1.64469000       9.78601000      -8.21738000      -0.89955391       0.67340259       0.17772757
Zn       4.84272000       9.85789000      -8.28352000       0.46601041       0.46091437       0.24949995
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.63449739 magmom=-0.0001494 free_energy=-279.63466321 stress="-0.011821265866770037 0.0029392495863836787 -0.0009629341858887273 0.0029392495863836787 0.016636942696548928 -0.0013547791809096407 -0.0009629341858887273 -0.0013547791809096407 0.004304067672986482" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00117230       0.04125025       0.71446135
O        4.70901000       0.37493000      -1.99708000       0.00225372       0.03866928       0.71487657
O        1.56967000       0.37493000      -7.23145000       0.00061803       0.02772630       0.73468730
O        4.70901000       0.37493000      -7.23163000      -0.00319968       0.01187352       0.73542496
O        3.13933000       1.37281000      -4.61426000      -0.00130998      -0.07752890       0.11361661
O        6.27867000       1.37281000      -4.61445000      -0.01063464      -0.07437169       0.11962995
O        3.13933000       1.37281000      -9.84882000       0.00363572      -0.10309641       0.09327573
O        6.27867000       1.37281000      -9.84900000      -0.00836307      -0.13223704       0.08726622
O        0.00000000       3.36856000      -1.99680000      -0.05997447      -0.35979538      -0.00099240
O        3.13934000       3.36856000      -1.99698000      -0.01049243      -0.37015327       0.00603385
O        0.00000000       3.36856000      -7.23136000      -0.15557202      -0.54414114       0.06223766
O        3.13934000       3.36856000      -7.23154000      -0.01612443      -0.47510446       0.04742999
O        1.56967000       4.36645000      -4.61417000       0.04245645       0.19248393       0.17767201
O        4.70900000       4.36645000      -4.61435000      -0.17288849       0.05095098       0.21748088
O        1.56967000       4.36645000      -9.84873000      -0.12885881       0.05891299      -0.06460724
O        4.70900000       4.36645000      -9.84891000       0.01199488       0.22373832       0.04520070
O        1.53142000       6.27272000      -2.01549000       0.22839358      -0.02478106      -0.34431870
O        4.61467000       6.32157000      -2.02843000       0.23516204      -0.42106538       0.60839092
O        1.38310000       6.18586000      -7.15818000       0.71945808       0.44451943      -0.37445460
O        4.57259000       6.30453000      -7.12512000      -0.23258618      -0.59449453      -0.48535834
O        2.94110000       7.54082000      -4.67974000       0.24371880      -1.24988110      -0.05133938
O        6.16445000       7.35029000      -4.66697000      -0.98296770      -0.15006186       1.08677570
O        2.96054000       7.19644000      -9.80505000       0.50649207       0.99658259      -0.18804051
O        6.21978000       7.34230000      -9.73295000      -0.44602877      -0.28458383      -0.95205126
O        0.08484000       9.31504000      -2.11630000      -0.35645954      -0.78944282       0.84268601
O        3.20601000       9.16528000      -2.11377000       0.85258476       0.28199739       1.45928152
O        0.01706000       9.15396000      -7.16220000       0.69082580       0.14212555      -0.13658809
O        3.21235000       9.21241000      -7.30478000       0.37058980      -0.40293895      -0.08954371
O        1.72242000      10.24671000      -4.74891000       0.82642243       0.90935699      -0.50717561
O        4.96909000      10.42027000      -4.75873000      -1.20011323      -0.15439236      -0.08824885
O        1.44856000      10.24885000      -9.97117000       0.50569501      -0.46283491       0.01792452
O        4.72645000      10.38422000      -9.95419000      -1.19116554      -0.48260838      -0.37222303
Zn       1.56967000       0.37493000      -0.00603000      -0.00282311       0.98696102      -1.39354216
Zn       4.70901000       0.37493000      -0.00622000       0.00354167       0.98162010      -1.39247125
Zn       1.56967000       0.37493000      -5.24059000       0.00524473       0.97393639      -1.42508414
Zn       4.70901000       0.37493000      -5.24077000      -0.00372075       0.97008394      -1.42689577
Zn       3.13933000       1.37281000      -2.62340000      -0.00082137      -0.22798460       0.68373547
Zn       6.27867000       1.37281000      -2.62359000       0.00025591      -0.24147722       0.68529729
Zn       3.13933000       1.37281000      -7.85796000       0.00150512      -0.18937500       0.69435926
Zn       6.27867000       1.37281000      -7.85814000      -0.00538456      -0.16752258       0.69821925
Zn       0.00000000       3.36856000      -0.00594000       0.03476596      -0.50205542      -0.19156060
Zn       3.13934000       3.36856000      -0.00613000      -0.05788520      -0.46218039      -0.22276717
Zn       0.00000000       3.36856000      -5.24050000       0.04084257      -0.48610763      -0.38418412
Zn       3.13934000       3.36856000      -5.24068000      -0.09768515      -0.61709852      -0.34292228
Zn       1.56967000       4.36645000      -2.62331000       0.01483760      -0.05729694       0.02581984
Zn       4.70900000       4.36645000      -2.62350000       0.00606531       0.25381296       0.26319951
Zn       1.56967000       4.36645000      -7.85787000      -0.00680199      -0.04096661       0.00217419
Zn       4.70900000       4.36645000      -7.85805000      -0.00216512       0.40557773       0.29908684
Zn       1.43232000       6.25360000      -0.08640000      -0.06477382      -0.04409322       0.75607399
Zn       4.59202000       6.30468000     -10.37619000       0.21195128      -0.01021419      -0.44950092
Zn       1.34704000       6.27693000      -5.19881000       0.47122106       0.03396458       0.00836830
Zn       4.35277000       6.21950000      -5.15384000       1.01682562       0.91673989      -0.15273486
Zn       3.09558000       7.32668000      -2.74235000      -0.13849480      -0.68293704       0.20043051
Zn       6.24146000       7.29944000      -2.49146000      -0.33754406       0.43196623      -1.16442773
Zn       2.97836000       7.25790000      -7.83446000       0.00971812      -0.47134356       0.31729397
Zn       6.15070000       7.28888000      -7.76327000      -0.03393389      -0.52369247       0.34649178
Zn       6.13960000       9.23484000      -0.03948000       0.82168908       0.18179106      -0.90847766
Zn       3.08535000       9.34353000      -0.06222000       0.18594315       0.30739740      -0.21039364
Zn       0.18894000       9.27877000      -5.11475000      -0.73979744      -0.63757515      -1.11632190
Zn       3.35325000       9.38680000      -5.34878000       0.34285519       0.66696655      -0.14845172
Zn       1.71680000       9.85445000      -2.98396000      -0.79073616       0.58041398       0.59569242
Zn       4.74826000       9.95134000      -2.98652000       0.12502428       0.18920574       0.31657703
Zn       1.63198000       9.69305000      -8.19906000      -0.67717393       0.64777619       0.25356055
Zn       4.87484000       9.78007000      -8.21618000      -0.59493519       0.56703275       0.55394500
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.4841792 magmom=-7.4e-06 free_energy=-279.48431338 stress="-0.013075958473004828 0.0017232764129471436 0.0013049062087524877 0.0017232764129471436 0.014026848724567284 -0.0017384735514423008 0.0013049062087524877 -0.0017384735514423008 0.004339155951813025" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00367451       0.03729807       0.71262609
O        4.70901000       0.37493000      -1.99708000       0.00299681       0.03347180       0.71290831
O        1.56967000       0.37493000      -7.23145000      -0.00123488       0.01364957       0.73823268
O        4.70901000       0.37493000      -7.23163000      -0.00024607       0.02857600       0.73759230
O        3.13933000       1.37281000      -4.61426000      -0.00273271      -0.06973300       0.10554718
O        6.27867000       1.37281000      -4.61445000      -0.01046312      -0.05424589       0.10989405
O        3.13933000       1.37281000      -9.84882000       0.00969998      -0.12743354       0.10201931
O        6.27867000       1.37281000      -9.84900000      -0.01161948      -0.11874095       0.09847247
O        0.00000000       3.36856000      -1.99680000      -0.10200555      -0.36907243      -0.01133707
O        3.13934000       3.36856000      -1.99698000       0.00601726      -0.43040360      -0.00649723
O        0.00000000       3.36856000      -7.23136000      -0.03895399      -0.48192490       0.06993883
O        3.13934000       3.36856000      -7.23154000      -0.09906592      -0.52836724       0.07503399
O        1.56967000       4.36645000      -4.61417000       0.01562409      -0.18235308       0.10683873
O        4.70900000       4.36645000      -4.61435000      -0.05945532      -0.49033100       0.35584615
O        1.56967000       4.36645000      -9.84873000      -0.04888916       0.18455883      -0.04318587
O        4.70900000       4.36645000      -9.84891000       0.04956795      -0.67887417       0.25442481
O        1.50943000       6.25223000      -2.10061000       0.80412969       0.11552859       0.39379994
O        4.57481000       6.37540000      -1.93259000       0.33629807      -1.16335583      -0.03487502
O        1.45575000       6.30639000      -7.16739000      -0.32779366      -0.85335623      -0.40197592
O        4.55185000       6.20707000      -7.13870000       0.52565003      -0.29562484      -0.10895472
O        3.00015000       7.45678000      -4.73594000      -0.83940762      -0.26958369       0.92311011
O        6.02442000       7.31608000      -4.48200000       0.62674767      -0.43072429      -1.08689677
O        3.06582000       7.28671000      -9.85367000      -0.25237985       0.09078892      -0.05333740
O        6.23674000       7.25891000      -9.83539000      -0.53530180       0.35920927       0.16614196
O        0.05763000       9.20353000      -1.96033000       0.09199689       0.15149161      -0.48521466
O        3.31459000       9.18931000      -1.96496000      -1.12986171       0.18810866      -0.53744253
O        0.14142000       9.11655000      -7.15102000      -1.07505388      -0.34476203       0.13714019
O        3.24582000       9.00277000      -7.25596000       0.20537198       1.38564397      -0.01727993
O        1.74349000      10.26233000      -4.69862000      -0.82264047       0.27525246       0.37711264
O        4.85998000      10.28713000      -4.72409000       0.94222420       0.63797740       0.08215964
O        1.60826000      10.12103000      -9.95241000      -1.86502940       0.44812426       0.36581074
O        4.62720000      10.40732000      -9.93157000       1.01888150      -0.48201300       1.07759719
Zn       1.56967000       0.37493000      -0.00603000       0.00055217       0.98575532      -1.39730451
Zn       4.70901000       0.37493000      -0.00622000      -0.00032522       0.98004050      -1.39851762
Zn       1.56967000       0.37493000      -5.24059000       0.00650361       0.97011847      -1.42610985
Zn       4.70901000       0.37493000      -5.24077000      -0.00512428       0.96713406      -1.42291913
Zn       3.13933000       1.37281000      -2.62340000       0.00120008      -0.21273630       0.70277677
Zn       6.27867000       1.37281000      -2.62359000      -0.00263441      -0.23447337       0.70200022
Zn       3.13933000       1.37281000      -7.85796000      -0.00687508      -0.19378714       0.68760336
Zn       6.27867000       1.37281000      -7.85814000       0.00374039      -0.19332086       0.68589700
Zn       0.00000000       3.36856000      -0.00594000       0.08620153      -0.49933894      -0.21591453
Zn       3.13934000       3.36856000      -0.00613000      -0.11252717      -0.49410550      -0.24768635
Zn       0.00000000       3.36856000      -5.24050000       0.01748951      -0.53746304      -0.37320989
Zn       3.13934000       3.36856000      -5.24068000      -0.09098495      -0.73813487      -0.35966438
Zn       1.56967000       4.36645000      -2.62331000       0.06141813      -0.11738015       0.07930033
Zn       4.70900000       4.36645000      -2.62350000      -0.05626386       0.63793165       0.44310062
Zn       1.56967000       4.36645000      -7.85787000      -0.04032430       0.40768102       0.09353566
Zn       4.70900000       4.36645000      -7.85805000       0.01872499      -0.01390607       0.20406906
Zn       1.46527000       6.27511000      -0.11757000       0.65435348       0.15676774       0.41564905
Zn       4.59842000       6.20263000     -10.36492000       0.02229319       0.99421879      -0.73400143
Zn       1.40188000       6.21530000      -5.22874000      -0.56381060       1.24505597       0.49672610
Zn       4.29765000       6.15474000      -5.13000000       1.54957182       0.93743876      -0.44041920
Zn       3.11649000       7.39629000      -2.71313000      -0.31493420      -1.01339353      -0.14510340
Zn       6.22818000       7.25067000      -2.55446000      -0.64505276       0.29662608      -0.09914412
Zn       3.03648000       7.19525000      -7.85984000      -0.12821099      -0.32799323      -0.46942950
Zn       6.09558000       7.20386000      -7.83735000       0.36809246      -0.23056230       0.16012384
Zn       6.13114000       9.27654000     -10.45838000       0.75689260       0.25080321      -0.32791155
Zn       3.15826000       9.37086000      -0.07418000       0.53596003      -0.93433221       0.28605544
Zn       0.16763000       9.21311000      -5.14922000      -0.24650382      -0.21374563      -0.31723826
Zn       3.32340000       9.42697000      -5.26630000      -0.44562385      -0.85247963      -1.36584612
Zn       1.66223000       9.80783000      -2.90284000      -0.37105931       0.16966990       0.69484387
Zn       4.72432000       9.90148000      -2.93829000       1.18631313       0.24040832       0.30899188
Zn       1.59238000       9.64344000      -8.17200000       1.20379421       0.44983737       0.01833004
Zn       4.87526000       9.73894000      -8.12793000      -0.85224360       0.53888590      -0.15383359
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.78006184 magmom=2e-07 free_energy=-279.78015448 stress="-0.01131190927062116 -0.0011106966029197473 -9.595965139176246e-05 -0.0011106966029197473 0.01298322078848799 -0.000598373380034282 -9.595965139176246e-05 -0.000598373380034282 0.0015910269110824863" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00927347       0.01500369       0.72227296
O        4.70901000       0.37493000      -1.99708000       0.00679786       0.02689407       0.71975578
O        1.56967000       0.37493000      -7.23145000      -0.00242373       0.00657106       0.73577695
O        4.70901000       0.37493000      -7.23163000      -0.00199374       0.02524234       0.73358423
O        3.13933000       1.37281000      -4.61426000      -0.00134374      -0.09679185       0.10021240
O        6.27867000       1.37281000      -4.61445000      -0.01442764      -0.05696982       0.10960371
O        3.13933000       1.37281000      -9.84882000       0.00890620      -0.11760548       0.10569410
O        6.27867000       1.37281000      -9.84900000      -0.01358296      -0.09585341       0.09716347
O        0.00000000       3.36856000      -1.99680000       0.02040296      -0.41298397      -0.00682897
O        3.13934000       3.36856000      -1.99698000      -0.04166937      -0.58751845       0.01390435
O        0.00000000       3.36856000      -7.23136000       0.00276868      -0.59531572       0.04978919
O        3.13934000       3.36856000      -7.23154000      -0.11708842      -0.58647148       0.06409658
O        1.56967000       4.36645000      -4.61417000      -0.04169908      -0.24960451       0.03068548
O        4.70900000       4.36645000      -4.61435000      -0.05198881      -0.75739105       0.35220362
O        1.56967000       4.36645000      -9.84873000       0.02119665       0.40885480      -0.14707884
O        4.70900000       4.36645000      -9.84891000      -0.03121295      -1.06042801       0.44162035
O        1.63430000       6.27029000      -2.10327000      -0.78238587       0.19853628       0.45879137
O        4.61255000       6.20208000      -1.87141000       0.05203575       0.56588861      -1.13646210
O        1.47363000       6.25728000      -7.25633000      -0.14877446      -0.16440748       0.32047803
O        4.61466000       6.09248000      -7.16554000      -0.47763321       1.30265629       0.56247503
O        2.90279000       7.31251000      -4.60833000       0.36600621       0.77600435      -0.22042889
O        6.01149000       7.19141000      -4.53060000       0.52071088       0.16600221      -0.86104730
O        3.11862000       7.40332000      -9.90246000      -0.36121405      -0.61570666       0.37815257
O        6.15573000       7.25340000      -9.91293000       0.55675458       0.19253975       0.54304999
O        0.02781000       9.11322000      -1.90499000      -0.39357714       0.07001405      -0.51853565
O        3.21514000       9.26312000      -1.94325000       0.15340537      -0.23983564      -0.62932830
O        0.07615000       9.01476000      -7.13386000       0.10365345      -0.31312564      -0.40632693
O        3.29014000       9.05152000      -7.21151000      -1.20323124      -0.17845994       0.31568798
O        1.63947000      10.33392000      -4.59717000       0.03211906      -0.94747077       0.10982981
O        4.89445000      10.27934000      -4.67583000      -0.18118742      -0.15402905       0.12025847
O        1.47208000      10.08117000      -9.89101000       1.60956992       0.57544297      -0.14261119
O        4.69287000      10.33464000      -9.72792000      -0.22994261       0.46765425      -1.17680226
Zn       1.56967000       0.37493000      -0.00603000       0.00421350       0.98588006      -1.40942195
Zn       4.70901000       0.37493000      -0.00622000      -0.00611222       0.98100135      -1.40742661
Zn       1.56967000       0.37493000      -5.24059000       0.00543978       0.97758709      -1.42475479
Zn       4.70901000       0.37493000      -5.24077000      -0.00633410       0.97502540      -1.42100496
Zn       3.13933000       1.37281000      -2.62340000      -0.00511404      -0.17366437       0.71181143
Zn       6.27867000       1.37281000      -2.62359000       0.00375602      -0.21998728       0.70024688
Zn       3.13933000       1.37281000      -7.85796000      -0.00987507      -0.18495246       0.69546119
Zn       6.27867000       1.37281000      -7.85814000       0.00544588      -0.17891688       0.70022266
Zn       0.00000000       3.36856000      -0.00594000       0.10250107      -0.51087661      -0.26432790
Zn       3.13934000       3.36856000      -0.00613000      -0.12422681      -0.56304128      -0.31012511
Zn       0.00000000       3.36856000      -5.24050000       0.02293698      -0.54713183      -0.36469904
Zn       3.13934000       3.36856000      -5.24068000      -0.09105100      -0.74393712      -0.34305928
Zn       1.56967000       4.36645000      -2.62331000       0.08619067      -0.05620941       0.10397239
Zn       4.70900000       4.36645000      -2.62350000      -0.05920754       0.07199715       0.26707566
Zn       1.56967000       4.36645000      -7.85787000      -0.02701868      -0.09624568      -0.00248456
Zn       4.70900000       4.36645000      -7.85805000       0.08676333      -1.37021037      -0.22521322
Zn       1.52699000       6.30356000      -0.12034000       0.02643531       0.26361313       0.45483445
Zn       4.60526000       6.15957000     -10.39340000      -0.19461151       1.20466119      -0.40673378
Zn       1.42188000       6.22020000      -5.23313000      -0.87330483       0.44634885      -0.16385121
Zn       4.33278000       6.14843000      -5.13313000       1.06643037       0.98001808      -0.50947629
Zn       3.12181000       7.40094000      -2.68840000       0.44275943      -0.95081330       0.66609504
Zn       6.18336000       7.21706000      -2.61815000       0.06470692      -0.51534009       0.63369365
Zn       3.08626000       7.12173000      -7.90459000      -0.02891446       0.43100013      -0.20988998
Zn       6.06551000       7.10979000      -7.89920000       0.90742889       0.34544415      -0.23796174
Zn       6.16255000       9.32391000     -10.43305000      -0.36432759      -0.76156479      -0.38771748
Zn       3.24373000       9.35678000      -0.05694000      -0.84201766       0.11601055       1.18072694
Zn       0.13182000       9.13679000      -5.20173000       0.12796190       0.27963809       0.37812928
Zn       3.27224000       9.43021000      -5.25517000      -0.62718141      -0.00831076      -0.22847664
Zn       1.58762000       9.77746000      -2.78973000      -0.37482952       0.72132184      -0.58749900
Zn       4.76224000       9.86671000      -2.87508000       0.50230574       0.28051460      -0.08848263
Zn       1.61139000       9.61915000      -8.13486000       0.59993097       0.00277246       0.74466776
Zn       4.83309000       9.73043000      -8.04553000       0.22924200       0.25103230       0.91603283
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.52558635 magmom=9.89e-05 free_energy=-279.52570735 stress="-0.01430293359826812 0.0009767782900355752 -0.0013943293648140595 0.0009767782900355752 0.01190204760975626 0.0005193852907331102 -0.0013943293648140595 0.0005193852907331102 0.0018900115572077134" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00670566       0.01603508       0.73409665
O        4.70901000       0.37493000      -1.99708000       0.00426815       0.04008302       0.73101679
O        1.56967000       0.37493000      -7.23145000      -0.00436184       0.02846842       0.71973479
O        4.70901000       0.37493000      -7.23163000      -0.00084460       0.02069083       0.72175692
O        3.13933000       1.37281000      -4.61426000      -0.00161211      -0.13330233       0.11015208
O        6.27867000       1.37281000      -4.61445000      -0.01113543      -0.09424049       0.11393447
O        3.13933000       1.37281000      -9.84882000       0.01721450      -0.09890830       0.09778488
O        6.27867000       1.37281000      -9.84900000      -0.01953746      -0.08216266       0.09410307
O        0.00000000       3.36856000      -1.99680000       0.03592216      -0.42906732       0.05295642
O        3.13934000       3.36856000      -1.99698000      -0.05235158      -0.51965032       0.07269156
O        0.00000000       3.36856000      -7.23136000      -0.14985606      -0.54488865      -0.00909655
O        3.13934000       3.36856000      -7.23154000       0.01453253      -0.55021847      -0.00277975
O        1.56967000       4.36645000      -4.61417000      -0.01078502      -0.12925460       0.11858800
O        4.70900000       4.36645000      -4.61435000      -0.13457387      -0.56539623       0.22906419
O        1.56967000       4.36645000      -9.84873000       0.06301709       0.49415557      -0.23271981
O        4.70900000       4.36645000      -9.84891000      -0.07668089      -0.30390772       0.31890703
O        1.60728000       6.32646000      -2.00704000      -0.77355628      -0.44525319      -0.42597100
O        4.66143000       6.14515000      -2.00904000      -0.58455645       1.13534352       0.62794085
O        1.46002000       6.17524000      -7.28709000       0.46670634       0.85108847       0.28941329
O        4.59256000       6.19865000      -7.10127000      -0.19137225      -0.44914127      -0.60497659
O        2.86644000       7.32554000      -4.51649000       1.05933477       0.11936928      -0.97192681
O        6.10513000       7.11156000      -4.76051000      -0.62229770       1.06474075       1.63601075
O        3.10236000       7.39934000      -9.87836000       0.34906719      -0.39633881       0.00555981
O        6.16871000       7.29489000      -9.88908000       0.26190696      -0.23258252      -0.38609400
O        6.21090000       9.02091000      -1.93595000       0.51028176      -0.48261020       1.07863096
O        3.15648000       9.28034000      -2.04254000       0.76292185      -0.45540722       1.34815384
O        0.00209000       8.84448000      -7.18654000       0.72347130       0.67913499      -0.17384699
O        3.13266000       9.10519000      -7.11603000       1.08979371      -0.75203266      -0.22282322
O        1.51202000      10.22152000      -4.48156000       0.49275321      -0.42446115      -1.00570654
O        4.91572000      10.25507000      -4.61120000      -1.03633672      -0.52469726      -0.68313675
O        1.58683000      10.15304000      -9.84805000       0.02021726      -0.27514995      -0.00833537
O        4.75377000      10.34381000      -9.69475000      -0.33170842      -0.02105095       0.04305820
Zn       1.56967000       0.37493000      -0.00603000       0.00444232       0.98395744      -1.41167767
Zn       4.70901000       0.37493000      -0.00622000      -0.00652024       0.97361618      -1.40622177
Zn       1.56967000       0.37493000      -5.24059000       0.00493623       0.98644022      -1.40813287
Zn       4.70901000       0.37493000      -5.24077000      -0.00560027       0.98399262      -1.41035273
Zn       3.13933000       1.37281000      -2.62340000      -0.00633878      -0.19371093       0.68018655
Zn       6.27867000       1.37281000      -2.62359000       0.00535050      -0.22028245       0.67411707
Zn       3.13933000       1.37281000      -7.85796000      -0.00290433      -0.18528667       0.70930892
Zn       6.27867000       1.37281000      -7.85814000      -0.00199804      -0.18900798       0.71261863
Zn       0.00000000       3.36856000      -0.00594000       0.21360457      -0.52306212      -0.28978745
Zn       3.13934000       3.36856000      -0.00613000      -0.22836377      -0.62233012      -0.30416751
Zn       0.00000000       3.36856000      -5.24050000       0.02079307      -0.47458998      -0.28496333
Zn       3.13934000       3.36856000      -5.24068000      -0.06820001      -0.57319956      -0.26630469
Zn       1.56967000       4.36645000      -2.62331000       0.08709084       0.24695176       0.09077612
Zn       4.70900000       4.36645000      -2.62350000      -0.04879557      -1.05842659      -0.26791958
Zn       1.56967000       4.36645000      -7.85787000       0.04849236      -0.73905900      -0.14049150
Zn       4.70900000       4.36645000      -7.85805000       0.00256952      -0.50095774       0.26389569
Zn       1.59616000       6.34627000      -0.09463000      -0.84873031      -0.25028155       0.70473914
Zn       4.60511000       6.18405000     -10.45458000       0.33310025       0.82845804      -0.48508264
Zn       1.40196000       6.25235000      -5.24707000       0.87378305      -0.48937592      -0.55858458
Zn       4.43341000       6.19776000      -5.16418000      -0.38790947       0.78117468       0.26801362
Zn       3.15004000       7.35029000      -2.62626000       0.04154196      -0.24226890       0.25105904
Zn       6.13922000       7.15336000      -2.65747000       1.03755246      -0.12045361      -0.57694132
Zn       3.13314000       7.06176000      -7.96495000      -0.95326431       0.47523692       0.54087150
Zn       6.08643000       7.02285000      -7.97773000       0.86295144       0.26102919       0.21967065
Zn       6.19208000       9.33795000     -10.42530000       0.75983153      -0.31626606       0.03373351
Zn       3.29062000       9.34259000     -10.44623000      -0.74789159       0.48435253      -0.41012808
Zn       0.09750000       9.06797000      -5.24014000      -0.05738339       0.52806594       0.32205302
Zn       3.17782000       9.42554000      -5.25462000      -0.02607843       0.40097614       1.60091351
Zn       1.48096000       9.78485000      -2.69462000       0.15961824       0.49719849      -0.38167637
Zn       4.82836000       9.84842000      -2.81340000      -1.13922277       0.84004916      -0.91655130
Zn       1.66416000       9.59808000      -8.06297000      -1.54600083       0.49670176      -0.75148141
Zn       4.78752000       9.73859000      -7.91384000      -0.24359268       0.39097045      -0.21763335
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.31767172 magmom=7.27e-05 free_energy=-279.31777823 stress="-0.017188571947984826 0.0015494149132949326 -0.000173108742444084 0.0015494149132949326 0.012567593758761706 -0.00040235495364931496 -0.000173108742444084 -0.00040235495364931496 0.0034386188004972293" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00178046       0.02653459       0.72554514
O        4.70901000       0.37493000      -1.99708000       0.00056955       0.02706606       0.72639931
O        1.56967000       0.37493000      -7.23145000      -0.00716668       0.02304155       0.72288405
O        4.70901000       0.37493000      -7.23163000       0.00460583       0.02191217       0.72329711
O        3.13933000       1.37281000      -4.61426000      -0.00535496      -0.13818185       0.11498435
O        6.27867000       1.37281000      -4.61445000      -0.00174866      -0.11668102       0.10977251
O        3.13933000       1.37281000      -9.84882000       0.01111798      -0.13662852       0.09565841
O        6.27867000       1.37281000      -9.84900000      -0.01056532      -0.11711636       0.10181645
O        0.00000000       3.36856000      -1.99680000      -0.10659357      -0.39744228       0.03377293
O        3.13934000       3.36856000      -1.99698000      -0.02397948      -0.38167789       0.04422707
O        0.00000000       3.36856000      -7.23136000      -0.07997052      -0.41899897       0.00413873
O        3.13934000       3.36856000      -7.23154000      -0.01620104      -0.54977338       0.01410370
O        1.56967000       4.36645000      -4.61417000      -0.06814346       0.15333367       0.03597216
O        4.70900000       4.36645000      -4.61435000      -0.05683299       0.05179904       0.13818527
O        1.56967000       4.36645000      -9.84873000       0.07324585       0.46086543      -0.07299590
O        4.70900000       4.36645000      -9.84891000      -0.03740782       0.27682111       0.02709173
O        1.43322000       6.29220000      -1.97994000       1.22090026      -0.49746741      -0.22842745
O        4.59741000       6.26798000      -2.03726000       0.48138583      -1.52333514       0.76059108
O        1.52909000       6.24131000      -7.25454000      -0.30469991      -0.38140961       0.02403079
O        4.55858000       6.23606000      -7.13535000       1.27743831      -0.93806981      -0.33485330
O        3.04060000       7.37293000      -4.59942000      -0.67077501      -0.42758841       0.57742306
O        6.12279000       7.22122000      -4.67692000       0.43861659      -0.51400012       0.66193264
O        3.15241000       7.31703000      -9.85776000       0.22846839       0.43027313      -0.45982857
O        6.24463000       7.29232000      -9.92780000      -0.25819712      -0.26725886      -0.06553768
O        6.18951000       8.86972000      -1.80353000       0.19173134       0.99403337      -0.90417475
O        3.22930000       9.20911000      -1.89181000      -0.80397184       0.20578125      -0.45570308
O        0.06547000       8.81203000      -7.27992000      -0.31368324       0.66376188       0.60582118
O        3.14741000       9.00493000      -7.06111000       0.29983133      -0.16160705      -0.52385471
O        1.46762000      10.01805000      -4.51068000      -0.51577445       0.91812382       1.06323386
O        4.74025000      10.12690000      -4.66016000       0.90987502       0.21269374       0.40224584
O        1.72954000      10.20283000      -9.79684000      -1.54992840      -0.19558768       0.03806272
O        4.76247000      10.36338000      -9.69172000       0.60035863      -0.53502032       1.00443084
Zn       1.56967000       0.37493000      -0.00603000       0.00360786       0.99294478      -1.39918249
Zn       4.70901000       0.37493000      -0.00622000      -0.00493305       0.98543462      -1.39931761
Zn       1.56967000       0.37493000      -5.24059000       0.00230572       0.98970366      -1.40529121
Zn       4.70901000       0.37493000      -5.24077000      -0.00281298       0.99025899      -1.40544964
Zn       3.13933000       1.37281000      -2.62340000       0.00078692      -0.21611877       0.67133812
Zn       6.27867000       1.37281000      -2.62359000      -0.00534744      -0.21674911       0.67129555
Zn       3.13933000       1.37281000      -7.85796000      -0.00440022      -0.17809339       0.69625426
Zn       6.27867000       1.37281000      -7.85814000       0.00067656      -0.21347025       0.68798555
Zn       0.00000000       3.36856000      -0.00594000       0.14674528      -0.42876019      -0.24255891
Zn       3.13934000       3.36856000      -0.00613000      -0.15385781      -0.52298408      -0.22264713
Zn       0.00000000       3.36856000      -5.24050000      -0.04114971      -0.46288237      -0.22870810
Zn       3.13934000       3.36856000      -5.24068000       0.00957396      -0.45604869      -0.25901279
Zn       1.56967000       4.36645000      -2.62331000       0.04848585       0.24564634       0.12583092
Zn       4.70900000       4.36645000      -2.62350000      -0.06428460      -0.36352659      -0.09632464
Zn       1.56967000       4.36645000      -7.85787000       0.05526811      -0.36237721      -0.04394963
Zn       4.70900000       4.36645000      -7.85805000      -0.05493580      -0.26598204       0.21122558
Zn       1.62159000       6.37618000      -0.03338000      -0.94661659      -0.68305646      -0.18577351
Zn       4.62427000       6.25532000      -0.07542000       0.87049722      -0.13017263       0.17714100
Zn       1.41948000       6.26682000      -5.28810000       1.02860993       0.17826993       0.31526870
Zn       4.52263000       6.29181000      -5.18749000      -0.48400768      -0.28261271      -0.01751002
Zn       3.17165000       7.28596000      -2.55198000      -2.10227834       0.99524754      -1.20082340
Zn       6.15022000       7.08087000      -2.72828000       0.71400684       0.51477750      -0.19105193
Zn       3.13011000       7.03067000      -7.99973000      -0.75642821       1.04471507       0.79180556
Zn       6.15581000       6.94822000      -8.04742000       0.08006403       0.42747218       0.57639884
Zn       6.25501000       9.33215000     -10.41253000       0.51617179       0.46590800       1.21838763
Zn       3.30149000       9.34923000     -10.38071000       0.09119718       0.03701846      -0.42538670
Zn       0.05488000       9.02697000      -5.26614000      -0.78576711       0.87816852      -0.56736013
Zn       3.07744000       9.43476000      -5.17732000       0.44690363      -0.90360885       0.20547683
Zn       1.38026000       9.81903000      -2.62318000       1.35909702      -0.45793615      -0.29760312
Zn       4.84652000       9.86850000      -2.79586000      -0.74918285      -0.13161492      -0.52875759
Zn       1.64669000       9.60083000      -8.02082000      -0.41600816       0.44966990      -0.61562699
Zn       4.73272000       9.76516000      -7.78067000       0.29264265       0.31256279      -1.32631849
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.08173241 magmom=0.0007046 free_energy=-279.08267379 stress="-0.015378174103987027 -0.0009284312607540454 0.0014449855652268922 -0.0009284312607540454 0.011136903577515992 0.0001238596715391542 0.0014449855652268922 0.0001238596715391542 -0.0024472904292175777" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00561977       0.00421760       0.72597279
O        4.70901000       0.37493000      -1.99708000       0.00178960       0.00416469       0.72677440
O        1.56967000       0.37493000      -7.23145000       0.00062733       0.00280745       0.72806679
O        4.70901000       0.37493000      -7.23163000      -0.00000612       0.02297950       0.72469147
O        3.13933000       1.37281000      -4.61426000      -0.00459392      -0.14689221       0.09366899
O        6.27867000       1.37281000      -4.61445000       0.00141487      -0.13670485       0.09753599
O        3.13933000       1.37281000      -9.84882000      -0.00643636      -0.15676410       0.11416014
O        6.27867000       1.37281000      -9.84900000       0.00837149      -0.13445013       0.10957551
O        0.00000000       3.36856000      -1.99680000      -0.04948816      -0.55069382       0.01473699
O        3.13934000       3.36856000      -1.99698000      -0.07024109      -0.59424521       0.02445339
O        0.00000000       3.36856000      -7.23136000       0.11656593      -0.54598586       0.02260460
O        3.13934000       3.36856000      -7.23154000      -0.10260500      -0.49240517       0.02321192
O        1.56967000       4.36645000      -4.61417000      -0.06308529       0.36710843      -0.12993389
O        4.70900000       4.36645000      -4.61435000      -0.03899046       0.46360262      -0.02761531
O        1.56967000       4.36645000      -9.84873000       0.07475805       0.60179337       0.10550253
O        4.70900000       4.36645000      -9.84891000      -0.00159559       0.36238267      -0.06842938
O        1.48899000       6.18069000      -2.00375000       0.44064091       0.83615451       0.49048947
O        4.59218000       6.15112000      -1.96596000       0.28650615       0.76521152      -1.54225692
O        1.54972000       6.25043000      -7.21808000      -0.03481297      -0.46370421      -0.31683229
O        4.73520000       6.12544000      -7.23634000      -0.82835056       1.27362825       0.80967815
O        3.08427000       7.34499000      -4.57617000      -0.73199175      -0.10798207       0.50380366
O        6.19971000       7.26535000      -4.53702000       0.26180048      -0.57803898      -2.46851764
O        3.23092000       7.32521000      -9.90815000      -0.72069854       0.36180419       0.36926780
O        6.27067000       7.25048000      -9.97354000      -0.09766504       0.60486891       0.56272164
O        6.20701000       8.90869000      -1.80744000      -0.91916204       0.41628365       0.05302674
O        3.15230000       9.18114000      -1.82444000       0.02523898       0.44006224      -0.79135690
O        0.06810000       8.91509000      -7.23736000      -0.28311526      -0.39309562       0.36748322
O        3.22676000       8.85975000      -7.08507000      -1.33797558       0.65766613       0.35233798
O        1.35618000       9.99839000      -4.38095000       0.35410985       0.69462971      -0.72680073
O        4.72235000      10.04655000      -4.65066000      -0.02890247       0.59802632       0.02255958
O        1.60230000      10.20910000      -9.75755000       1.28597991       0.35092953      -0.25433951
O        4.85842000      10.27567000      -9.50274000      -0.57786191      -0.10240767      -0.93045213
Zn       1.56967000       0.37493000      -0.00603000       0.00230202       1.00271330      -1.40486339
Zn       4.70901000       0.37493000      -0.00622000      -0.00352270       1.00766051      -1.40681862
Zn       1.56967000       0.37493000      -5.24059000       0.00051230       1.00365614      -1.39969960
Zn       4.70901000       0.37493000      -5.24077000      -0.00114452       1.00750900      -1.39558951
Zn       3.13933000       1.37281000      -2.62340000      -0.00062342      -0.13911455       0.70096461
Zn       6.27867000       1.37281000      -2.62359000      -0.00361489      -0.16221679       0.69215922
Zn       3.13933000       1.37281000      -7.85796000      -0.00623265      -0.18133592       0.67367380
Zn       6.27867000       1.37281000      -7.85814000       0.00589432      -0.17734536       0.67780308
Zn       0.00000000       3.36856000      -0.00594000      -0.06254289      -0.41147044      -0.26714983
Zn       3.13934000       3.36856000      -0.00613000       0.06061191      -0.44060641      -0.27900900
Zn       0.00000000       3.36856000      -5.24050000      -0.07524829      -0.44585465      -0.24137522
Zn       3.13934000       3.36856000      -5.24068000       0.05746284      -0.45137206      -0.22568272
Zn       1.56967000       4.36645000      -2.62331000       0.13779164      -0.65382357      -0.06477583
Zn       4.70900000       4.36645000      -2.62350000      -0.05816795      -1.02425141      -0.28827465
Zn       1.56967000       4.36645000      -7.85787000       0.04358536      -0.69189140      -0.03783296
Zn       4.70900000       4.36645000      -7.85805000      -0.08693092      -1.45831223      -0.35849175
Zn       1.59945000       6.36529000     -10.44976000       0.30948058      -0.95138891      -0.78214896
Zn       4.69127000       6.31775000      -0.14777000       0.48393234      -0.88357258       1.49156225
Zn       1.49699000       6.28381000      -5.31094000       0.48116008      -0.04048061       1.07980747
Zn       4.58841000       6.36833000      -5.21299000       0.03789971      -0.92935939      -0.50297344
Zn       3.09495000       7.26416000      -2.53523000      -0.49179231       0.17393201      -0.56688148
Zn       6.20386000       7.03066000      -2.78168000       0.00795672      -0.03681704       2.96046649
Zn       3.09396000       7.05225000      -7.99098000       0.96468214       0.32356459       0.43977316
Zn       6.23372000       6.90141000      -8.08733000      -0.03122217       1.14897108       0.25519656
Zn       0.06521000       9.34277000     -10.34270000      -0.96720191      -0.52848377      -0.12936519
Zn       3.31131000       9.36409000     -10.33553000       0.03905570       0.47178096       0.08854277
Zn       6.25277000       9.03259000      -5.31845000      -0.07647807       0.73008090       0.14088324
Zn       2.99595000       9.39835000      -5.08192000       0.08588323      -0.80749175      -0.41543505
Zn       1.35654000       9.83091000      -2.56532000       1.60060318      -0.23748457       0.33473851
Zn       4.81661000       9.88366000      -2.80817000      -0.68970916      -0.72960592       0.41484328
Zn       1.60232000       9.62987000      -8.01470000       0.84110496       0.04182497       0.41755681
Zn       4.69547000       9.81029000      -7.71869000       0.43990712       0.04563447      -0.38739314
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.12809173 magmom=0.0011975 free_energy=-279.12847054 stress="-0.016399065870079135 -0.0005959939482347489 -0.0006798325077644274 -0.0005959939482347489 0.01236278590815398 0.00047690511775067343 -0.0006798325077644274 0.00047690511775067343 0.0012347876097531434" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00602423       0.01882865       0.74188386
O        4.70901000       0.37493000      -1.99708000       0.00744659       0.02207887       0.74124407
O        1.56967000       0.37493000      -7.23145000       0.00147494       0.02313898       0.70978987
O        4.70901000       0.37493000      -7.23163000       0.00002108       0.01498934       0.70997580
O        3.13933000       1.37281000      -4.61426000      -0.00625107      -0.18327589       0.10698878
O        6.27867000       1.37281000      -4.61445000       0.00694775      -0.15064632       0.11631923
O        3.13933000       1.37281000      -9.84882000      -0.00465788      -0.09600239       0.10090017
O        6.27867000       1.37281000      -9.84900000       0.00811452      -0.10184185       0.09197213
O        0.00000000       3.36856000      -1.99680000       0.04685641      -0.42465326       0.09392696
O        3.13934000       3.36856000      -1.99698000      -0.02864356      -0.54140299       0.11026341
O        0.00000000       3.36856000      -7.23136000       0.01792568      -0.56155068      -0.06133567
O        3.13934000       3.36856000      -7.23154000       0.01337131      -0.49284035      -0.06169750
O        1.56967000       4.36645000      -4.61417000       0.03273027       0.15365570       0.07194268
O        4.70900000       4.36645000      -4.61435000      -0.08880097       0.39796471      -0.13838550
O        1.56967000       4.36645000      -9.84873000      -0.00284437       0.38453165       0.04233610
O        4.70900000       4.36645000      -9.84891000       0.06025785       0.71794414      -0.16282853
O        1.63369000       6.19454000      -1.91985000      -1.57462053      -0.32555415       0.23702585
O        4.67448000       6.18156000      -2.12000000      -0.61923441       1.02577500       0.85725458
O        1.56486000       6.16201000      -7.23954000       0.35432534       0.46750097       0.06002478
O        4.76906000       6.22394000      -7.20007000      -0.87100763       0.04544122      -0.42656941
O        2.99724000       7.29004000      -4.45405000       1.31453418       0.29978930      -0.90232539
O        0.04748000       7.17382000      -4.75838000      -0.85675576       0.57963831       1.68136117
O        3.18172000       7.39784000      -9.90591000       0.09426940      -0.71816159       0.05240193
O        0.00386000       7.32298000      -9.92275000       0.27929371       0.10536558      -0.42490738
O        6.06915000       9.04625000      -1.81881000       0.90709704      -0.56946890       0.76351770
O        3.07873000       9.23937000      -1.90767000       0.95180864      -0.36326669       0.77618695
O        0.01383000       8.95695000      -7.17292000       0.30173437      -0.29524878      -1.49330196
O        3.05259000       8.87199000      -7.04751000       0.60661020       0.94767203       0.42337989
O        1.29389000      10.14542000      -4.35768000       0.38816895      -0.30909422      -0.42592515
O        4.70668000      10.10164000      -4.63189000      -1.17173698       0.09993594      -0.48196090
O        1.68614000      10.28628000      -9.76115000      -0.01457137       0.02939692       0.17619443
O        4.85461000      10.16064000      -9.48937000      -0.14833260       0.53586449      -0.41844994
Zn       1.56967000       0.37493000      -0.00603000       0.00077699       0.98471534      -1.41081197
Zn       4.70901000       0.37493000      -0.00622000      -0.00163291       0.98911413      -1.41013940
Zn       1.56967000       0.37493000      -5.24059000       0.00409152       1.00298517      -1.39201226
Zn       4.70901000       0.37493000      -5.24077000      -0.00476398       1.00872266      -1.39376627
Zn       3.13933000       1.37281000      -2.62340000       0.00114789      -0.16540071       0.66267690
Zn       6.27867000       1.37281000      -2.62359000      -0.00052699      -0.21059696       0.65065711
Zn       3.13933000       1.37281000      -7.85796000       0.00220234      -0.18940814       0.70811268
Zn       6.27867000       1.37281000      -7.85814000      -0.00129019      -0.17774636       0.71176369
Zn       0.00000000       3.36856000      -0.00594000      -0.05017017      -0.56551787      -0.27524532
Zn       3.13934000       3.36856000      -0.00613000       0.05657213      -0.52021621      -0.32309637
Zn       0.00000000       3.36856000      -5.24050000      -0.10188271      -0.32457678      -0.20467857
Zn       3.13934000       3.36856000      -5.24068000       0.10488245      -0.38799568      -0.16145752
Zn       1.56967000       4.36645000      -2.62331000       0.12347789      -0.61116805      -0.19336905
Zn       4.70900000       4.36645000      -2.62350000      -0.15750278      -1.21391888      -0.46121864
Zn       1.56967000       4.36645000      -7.85787000       0.06146532      -1.26508422      -0.06956674
Zn       4.70900000       4.36645000      -7.85805000      -0.07318105      -0.44422841       0.10331511
Zn       1.58751000       6.29998000     -10.43504000       0.58197766      -0.29122822      -0.02999817
Zn       4.78584000       6.33525000      -0.15550000      -0.94138055      -0.49961381       0.26542251
Zn       1.61165000       6.29486000      -5.28243000       0.23847584      -1.10315531      -0.22989374
Zn       4.65351000       6.39712000      -5.26386000      -0.66346061      -0.73204871       0.48302194
Zn       2.98132000       7.26661000      -2.55489000       1.59110694       0.99048705       0.14554073
Zn       6.26606000       6.98840000      -2.71124000       0.58788109       1.15637379      -0.53151447
Zn       3.10330000       7.09794000      -7.95406000       0.81617745       0.12007460       0.03567717
Zn       0.03456000       6.91734000      -8.10468000      -0.44037386       0.95569994       1.35143846
Zn       0.11322000       9.33074000     -10.26938000      -0.38362983       0.00998836      -0.71866497
Zn       3.32330000       9.40307000     -10.29109000      -0.26531353      -0.11285436      -0.93463230
Zn       6.16130000       9.08455000      -5.35450000       0.72840479       0.57059028       2.13505513
Zn       2.91646000       9.31171000      -5.00240000       0.14307111       0.11426379      -0.22438174
Zn       1.41759000       9.82786000      -2.49379000      -0.47764599       0.21927979      -0.77506933
Zn       4.73905000       9.86277000      -2.80513000      -0.77256878       0.10454474      -0.22799590
Zn       1.59462000       9.66616000      -7.98967000      -0.12207903       0.36877911      -0.06917723
Zn       4.67622000       9.85778000      -7.67490000      -0.58381534      -0.51736380       0.11680553
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-278.82163015 magmom=-0.0001293 free_energy=-278.82282684 stress="-0.01605450162988672 5.2358366057116296e-05 -0.002076354246349517 5.2358366057116296e-05 0.015557823923029 0.0007958794451533667 -0.002076354246349517 0.0007958794451533667 0.0069300503239499035" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00558831       0.05392007       0.73129425
O        4.70901000       0.37493000      -1.99708000       0.00406885       0.04464148       0.73285750
O        1.56967000       0.37493000      -7.23145000      -0.00554472       0.04482989       0.71051453
O        4.70901000       0.37493000      -7.23163000       0.00745322       0.02290161       0.71375559
O        3.13933000       1.37281000      -4.61426000      -0.01174567      -0.16387765       0.11870796
O        6.27867000       1.37281000      -4.61445000       0.01595231      -0.11884760       0.12030093
O        3.13933000       1.37281000      -9.84882000      -0.00449061      -0.09452003       0.09144266
O        6.27867000       1.37281000      -9.84900000       0.00935925      -0.08990770       0.09201129
O        0.00000000       3.36856000      -1.99680000      -0.06771056      -0.29959804       0.07002953
O        3.13934000       3.36856000      -1.99698000       0.00927014      -0.35922338       0.08635656
O        0.00000000       3.36856000      -7.23136000      -0.05690992      -0.40569330      -0.03922691
O        3.13934000       3.36856000      -7.23154000       0.07491959      -0.50195664      -0.02544757
O        1.56967000       4.36645000      -4.61417000       0.09244894       0.02772794       0.21293754
O        4.70900000       4.36645000      -4.61435000      -0.05567499       0.33269049      -0.07555580
O        1.56967000       4.36645000      -9.84873000      -0.05378767      -0.41347217       0.21610082
O        4.70900000       4.36645000      -9.84891000       0.14345354       0.65352004      -0.16090024
O        1.52235000       6.18954000      -1.82623000       0.70892614      -0.40177687      -1.10130066
O        4.62468000       6.40631000      -2.13545000      -0.06509860      -1.32338304       0.80752470
O        1.63969000       6.16406000      -7.24722000      -0.32032554       0.38398280       0.46532290
O        4.64947000       6.34970000      -7.22207000       1.58319791      -1.41614580      -0.14241464
O        3.14534000       7.28593000      -4.49063000      -0.01018412       0.06421289      -0.11994359
O        0.05296000       7.17788000      -4.69915000       0.38626529       0.52581104       0.86859863
O        3.14066000       7.33958000      -9.88130000       0.53577081      -0.25521830       0.01411453
O        0.06564000       7.39370000      -9.92726000      -0.03491023      -1.30293791       0.08202866
O        6.07657000       9.09565000      -1.71340000       0.69776771       0.16697086      -1.18855880
O        3.15221000       9.23023000      -1.84815000      -0.81066495      -0.47769421       0.51515051
O        6.27492000       8.92872000      -7.33128000      -0.18720491      -0.07699950       1.25170526
O        2.99270000       9.07673000      -6.92081000       0.84709255      -0.37933630      -0.49928969
O        1.30752000      10.24044000      -4.43440000      -0.37119922      -0.70287080       0.98237265
O        4.48068000      10.18667000      -4.69894000       1.06666575      -0.28636988       0.57073249
O        1.78692000      10.39359000      -9.72621000      -1.24788528      -0.39891952       0.04563327
O        4.83648000      10.17106000      -9.55944000       0.42761728       0.52597980       1.17409385
Zn       1.56967000       0.37493000      -0.00603000      -0.00020663       0.97165862      -1.39892311
Zn       4.70901000       0.37493000      -0.00622000      -0.00066226       0.97324162      -1.40179167
Zn       1.56967000       0.37493000      -5.24059000       0.00705402       0.98195799      -1.39780832
Zn       4.70901000       0.37493000      -5.24077000      -0.00801665       0.98931452      -1.40256746
Zn       3.13933000       1.37281000      -2.62340000       0.00716625      -0.23040048       0.64905126
Zn       6.27867000       1.37281000      -2.62359000      -0.00969756      -0.26027440       0.64567413
Zn       3.13933000       1.37281000      -7.85796000       0.00683069      -0.19765989       0.71327452
Zn       6.27867000       1.37281000      -7.85814000      -0.00688234      -0.22759133       0.69904825
Zn       0.00000000       3.36856000      -0.00594000      -0.05003995      -0.58742947      -0.22404555
Zn       3.13934000       3.36856000      -0.00613000       0.06703237      -0.52357627      -0.26081345
Zn       0.00000000       3.36856000      -5.24050000      -0.13667579      -0.34167039      -0.19592790
Zn       3.13934000       3.36856000      -5.24068000       0.15448377      -0.46504366      -0.19952234
Zn       1.56967000       4.36645000      -2.62331000       0.12446615      -0.39244749      -0.10350057
Zn       4.70900000       4.36645000      -2.62350000      -0.16706235       0.37215196      -0.14067266
Zn       1.56967000       4.36645000      -7.85787000       0.06319041      -1.00410740      -0.04539842
Zn       4.70900000       4.36645000      -7.85805000      -0.09714681       0.19028814       0.20251017
Zn       1.60773000       6.21482000     -10.41764000       0.38203464       0.70510283       0.88912822
Zn       4.83781000       6.32583000      -0.14045000      -0.97893584       0.22443574       0.22020405
Zn       1.73699000       6.25431000      -5.25658000      -1.00023195      -0.21228681      -0.25736072
Zn       4.68976000       6.38255000      -5.29329000       0.11542157      -0.67856648       0.54786561
Zn       2.93631000       7.31364000      -2.56635000       0.79271251       0.17514524       0.46807433
Zn       0.07799000       7.00847000      -2.65121000      -1.09800343       1.67536656      -1.02176467
Zn       3.15428000       7.16172000      -7.91635000      -0.59960520       1.38984931      -0.69844064
Zn       0.09274000       6.99245000      -8.05417000      -0.77704044       0.74015697       0.91228991
Zn       0.13530000       9.31931000     -10.23192000       0.16518623       1.05683843      -0.22448504
Zn       3.31928000       9.43347000     -10.29554000      -0.31416665      -0.65352946      -0.62547185
Zn       6.10349000       9.17347000      -5.29284000       0.43949359       0.33489930       0.47449702
Zn       2.84017000       9.22379000      -4.93522000      -0.18813115       0.38274753      -0.62373350
Zn       1.46547000       9.83528000      -2.45571000      -1.11955083       0.30555628      -1.20228243
Zn       4.62823000       9.84143000      -2.81299000       1.30523430       0.30138369      -0.77541784
Zn       1.58543000       9.72764000      -7.96999000      -0.00739719       0.77092107      -0.54033055
Zn       4.62643000       9.87927000      -7.62703000      -0.37215746      -0.14487253      -1.00230747
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-278.88118427 magmom=0.0001269 free_energy=-278.88137179 stress="-0.010691867674018677 -0.0009270775523227509 0.0003642069060454986 -0.0009270775523227509 0.01469998829357528 0.0013273915137633745 0.0003642069060454986 0.0013273915137633745 0.003171044804949884" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00726427       0.03104035       0.72068814
O        4.70901000       0.37493000      -1.99708000       0.00468184       0.00899579       0.72388062
O        1.56967000       0.37493000      -7.23145000      -0.00237328       0.01764495       0.73039669
O        4.70901000       0.37493000      -7.23163000       0.00409069       0.02476412       0.72950385
O        3.13933000       1.37281000      -4.61426000      -0.00625250      -0.12453664       0.09644942
O        6.27867000       1.37281000      -4.61445000       0.01281688      -0.10151139       0.10160448
O        3.13933000       1.37281000      -9.84882000      -0.01606992      -0.12398666       0.11169860
O        6.27867000       1.37281000      -9.84900000       0.02215111      -0.12147502       0.10763271
O        0.00000000       3.36856000      -1.99680000      -0.10498745      -0.43744788       0.00137282
O        3.13934000       3.36856000      -1.99698000       0.01270028      -0.54037515       0.01762394
O        0.00000000       3.36856000      -7.23136000       0.11874586      -0.46149250       0.03913201
O        3.13934000       3.36856000      -7.23154000      -0.02352092      -0.48251193       0.04830166
O        1.56967000       4.36645000      -4.61417000       0.09079078      -0.11263585       0.12884730
O        4.70900000       4.36645000      -4.61435000       0.01545197       0.40973202      -0.05374531
O        1.56967000       4.36645000      -9.84873000      -0.01179240      -1.06828075       0.52137622
O        4.70900000       4.36645000      -9.84891000       0.11580187       0.22003948      -0.12213010
O        1.52393000       6.11128000      -1.90865000       0.69769347       0.99020937       0.35826677
O        4.55475000       6.37198000      -1.98924000       0.83676535      -0.69956418      -0.90343478
O        1.67061000       6.25303000      -7.17053000       0.20106912      -0.27729281      -0.33124417
O        4.77819000       6.22151000      -7.29154000      -0.39305586       0.41946587       0.65960807
O        3.29023000       7.31514000      -4.55563000      -1.07101119      -0.14197354       0.66433209
O        0.09851000       7.30386000      -4.47914000       0.00899461      -0.19045234      -1.92317982
O        3.21088000       7.23649000      -9.84684000       0.07541935       0.82603780       0.22968097
O        0.12328000       7.24903000      -9.92056000      -0.19318967       0.73042146       0.51963959
O        6.21040000       9.15174000      -1.79184000      -1.76279168      -0.36047222       0.46014413
O        3.11434000       9.14073000      -1.71561000      -0.05122697       0.64474367      -1.22252521
O        6.24375000       8.91920000      -7.25239000       0.42848322       1.06744796       1.22885983
O        3.06828000       9.20356000      -6.88323000      -1.49555370      -0.98248385      -0.29807200
O        1.27115000      10.19407000      -4.32480000       0.30238384       0.13268872      -0.23777996
O        4.43623000      10.21495000      -4.65918000       0.32713263      -0.10157900       0.20768307
O        1.65650000      10.42150000      -9.70202000       0.78489638      -0.20727952      -0.53430974
O        4.87627000      10.28427000      -9.42656000      -0.60243040      -0.43367758      -0.96434935
Zn       1.56967000       0.37493000      -0.00603000       0.00060200       0.98640976      -1.40319052
Zn       4.70901000       0.37493000      -0.00622000      -0.00262172       0.99734361      -1.40964711
Zn       1.56967000       0.37493000      -5.24059000       0.00442860       0.98590426      -1.40824900
Zn       4.70901000       0.37493000      -5.24077000      -0.00708359       0.99072707      -1.40652985
Zn       3.13933000       1.37281000      -2.62340000       0.00678965      -0.16847825       0.70357464
Zn       6.27867000       1.37281000      -2.62359000      -0.01149561      -0.20469972       0.69637966
Zn       3.13933000       1.37281000      -7.85796000       0.00160378      -0.19306856       0.68190341
Zn       6.27867000       1.37281000      -7.85814000      -0.00044867      -0.20223354       0.67752887
Zn       0.00000000       3.36856000      -0.00594000      -0.19782671      -0.50631799      -0.24717156
Zn       3.13934000       3.36856000      -0.00613000       0.22051321      -0.48444355      -0.28910494
Zn       0.00000000       3.36856000      -5.24050000      -0.10135087      -0.45204770      -0.27762527
Zn       3.13934000       3.36856000      -5.24068000       0.12843964      -0.61220716      -0.26390858
Zn       1.56967000       4.36645000      -2.62331000       0.12347811      -0.94600719      -0.19993885
Zn       4.70900000       4.36645000      -2.62350000      -0.16212651       0.55833736       0.17287025
Zn       1.56967000       4.36645000      -7.85787000       0.06283460      -0.19803350       0.18791444
Zn       4.70900000       4.36645000      -7.85805000      -0.08360416      -0.34822005      -0.18257518
Zn       1.65127000       6.16596000     -10.36486000       0.43376606       0.93480042      -0.63480759
Zn       4.83410000       6.32131000      -0.11059000      -0.47569127      -0.25938989       0.65621892
Zn       1.81219000       6.19836000      -5.24339000      -1.04580991       0.59391226       0.45414336
Zn       4.73814000       6.32670000      -5.29266000       1.29994468      -0.41808661       0.11858848
Zn       2.94433000       7.36891000      -2.55390000       0.72545234      -1.13551980       0.15101523
Zn       0.11341000       7.12076000      -2.63882000      -1.69139641       0.64495579       1.05467644
Zn       3.18885000       7.28842000      -7.90663000       0.27536784      -0.00454388       0.26163415
Zn       0.10923000       7.10503000      -7.95206000      -0.30644694       0.09738936      -0.06807398
Zn       0.15776000       9.35364000     -10.21331000      -1.09343523      -0.32843986      -0.65240955
Zn       3.30197000       9.43376000     -10.32617000       0.39032420       0.27374475       1.30393334
Zn       6.07146000       9.27762000      -5.19746000       0.18529499      -0.48561598      -0.14019386
Zn       2.75921000       9.15870000      -4.90339000       0.37208347       0.75566217      -0.84576325
Zn       1.45833000       9.86208000      -2.48565000       0.65241131       0.59736006      -0.50247597
Zn       4.57463000       9.83295000      -2.85491000       0.97965024      -0.24757807       0.83006078
Zn       1.57212000       9.82528000      -7.96983000      -0.21003284      -0.12283430       0.88993972
Zn       4.56566000       9.89257000      -7.63342000       1.20783666       0.34701597      -0.72466914
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.46624737 magmom=0.0004023 free_energy=-279.4665711 stress="-0.00844016223582633 -0.0008846107861019164 -0.0004734790722518575 -0.0008846107861019164 0.015555868164868931 0.0006452472945734298 -0.0004734790722518575 0.0006452472945734298 0.002980121690713414" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00464544       0.00230957       0.72812113
O        4.70901000       0.37493000      -1.99708000       0.00639164       0.00542914       0.72754774
O        1.56967000       0.37493000      -7.23145000       0.00097144       0.00350248       0.73027896
O        4.70901000       0.37493000      -7.23163000       0.00351678       0.01989102       0.72830533
O        3.13933000       1.37281000      -4.61426000      -0.00160760      -0.11849384       0.09127639
O        6.27867000       1.37281000      -4.61445000       0.01082824      -0.10377664       0.09878820
O        3.13933000       1.37281000      -9.84882000      -0.01303073      -0.13051337       0.11441941
O        6.27867000       1.37281000      -9.84900000       0.02099426      -0.10404898       0.10869202
O        0.00000000       3.36856000      -1.99680000       0.08838699      -0.50384331       0.01482953
O        3.13934000       3.36856000      -1.99698000      -0.05271857      -0.63214153       0.03303424
O        0.00000000       3.36856000      -7.23136000       0.18604837      -0.50674090       0.03843496
O        3.13934000       3.36856000      -7.23154000      -0.00985169      -0.48806437       0.04175273
O        1.56967000       4.36645000      -4.61417000       0.00639039      -0.37678441       0.23532305
O        4.70900000       4.36645000      -4.61435000       0.03465391       0.09264667      -0.01191876
O        1.56967000       4.36645000      -9.84873000       0.03357238      -0.85409398       0.43724220
O        4.70900000       4.36645000      -9.84891000       0.04198938       0.13563530       0.00513607
O        1.66304000       6.20539000      -1.93070000      -1.26643862      -0.00686465       0.53586509
O        4.66807000       6.19923000      -1.99907000       0.35355225       1.11681824      -0.08749033
O        1.72788000       6.29015000      -7.16269000       0.00654143      -0.26838836      -0.52217286
O        4.87123000       6.17389000      -7.22178000      -0.83228918       1.12397222       0.02308947
O        3.23432000       7.30456000      -4.49531000       0.40823495      -0.28958785      -0.09332885
O        0.15127000       7.37587000      -4.58012000      -0.27525222      -0.75709755       0.16748719
O        3.29181000       7.30749000      -9.78103000      -0.40911933       0.57525303      -0.47494176
O        0.13921000       7.23382000      -9.81074000      -0.09682305       0.84384843      -0.01937989
O        6.05763000       9.15737000      -1.81382000       0.53533845       0.02532844       0.62621561
O        3.04780000       9.17870000      -1.78221000       0.35634392       0.37225357       0.28220816
O        0.00231000       9.11213000      -6.96177000      -0.21691546       0.34096865      -1.94101905
O        2.92826000       9.14464000      -6.93445000       0.99762300       0.06530156       0.04971786
O        1.28512000      10.18525000      -4.29122000       0.20542078       0.94880967      -0.89155166
O        4.46138000      10.23483000      -4.59994000      -0.99239381       0.19150644      -0.60108765
O        1.66114000      10.39588000      -9.76360000       0.22236737      -0.22814875       0.41819141
O        4.80280000      10.31562000      -9.46984000       0.22785238      -0.32554768      -0.43061247
Zn       1.56967000       0.37493000      -0.00603000       0.00302531       0.98872284      -1.41339526
Zn       4.70901000       0.37493000      -0.00622000      -0.00460631       1.00014157      -1.41409080
Zn       1.56967000       0.37493000      -5.24059000       0.00204488       0.99087792      -1.40675566
Zn       4.70901000       0.37493000      -5.24077000      -0.00364779       0.99631683      -1.40520055
Zn       3.13933000       1.37281000      -2.62340000      -0.00122668      -0.13847001       0.71627971
Zn       6.27867000       1.37281000      -2.62359000       0.00121708      -0.17181651       0.70611502
Zn       3.13933000       1.37281000      -7.85796000       0.00113553      -0.18389306       0.68609307
Zn       6.27867000       1.37281000      -7.85814000       0.00320796      -0.18038703       0.68990269
Zn       0.00000000       3.36856000      -0.00594000      -0.19046785      -0.49238549      -0.30919073
Zn       3.13934000       3.36856000      -0.00613000       0.21557941      -0.54474873      -0.34368976
Zn       0.00000000       3.36856000      -5.24050000      -0.07478854      -0.51534519      -0.30412951
Zn       3.13934000       3.36856000      -5.24068000       0.12211533      -0.61751047      -0.28773024
Zn       1.56967000       4.36645000      -2.62331000       0.02606420      -0.16615938       0.14435835
Zn       4.70900000       4.36645000      -2.62350000      -0.06739434      -0.13401681       0.02402562
Zn       1.56967000       4.36645000      -7.85787000       0.05222279       0.19772318       0.33466405
Zn       4.70900000       4.36645000      -7.85805000      -0.09443664      -0.38288110      -0.20206212
Zn       1.71672000       6.17408000     -10.34234000       0.11143492       1.25553267      -0.65564225
Zn       4.80452000       6.30435000      -0.05081000       0.21577975      -0.23775048       0.14342536
Zn       1.82418000       6.17612000      -5.21095000      -0.98443982       0.85446931       0.01502478
Zn       4.84743000       6.25399000      -5.27999000       0.29424038       0.60332038       0.77997835
Zn       2.99762000       7.36467000      -2.53352000       1.49839234      -0.74454515      -0.08361058
Zn       0.05406000       7.26736000      -2.59145000      -0.49033886      -0.53191308      -0.01432233
Zn       3.22800000       7.41412000      -7.88593000       0.18885856      -1.17194773       0.82527011
Zn       0.10608000       7.22328000      -7.84877000       0.15828250       0.14082726       0.35902795
Zn       0.12347000       9.37349000     -10.23004000      -0.99494104      -0.52698838      -0.58556606
Zn       3.30219000       9.44126000     -10.30206000      -0.09054316      -0.24297986      -0.06065869
Zn       6.05345000       9.35330000      -5.10844000       0.12867977      -0.63692843       0.50812729
Zn       2.70235000       9.13479000      -4.91944000       1.18691997       0.42924460      -0.81185669
Zn       1.46685000       9.91235000      -2.52738000      -0.63939302      -0.02100207       1.10252130
Zn       4.57920000       9.81368000      -2.85176000       0.23007484       0.06399379       0.95334301
Zn       1.54368000       9.91925000      -7.93524000      -0.95867659       0.23594208      -0.25427280
Zn       4.55984000       9.91495000      -7.67103000       0.57969250      -0.28478175       0.40156390
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.6044459 magmom=8.5e-06 free_energy=-279.6045871 stress="-0.009911659185284251 -0.001600292918217572 -0.0006788439401000152 -0.001600292918217572 0.018320313059707334 0.0004533676565803999 -0.0006788439401000152 0.0004533676565803999 0.009081422042430544" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00605090       0.01696718       0.72463606
O        4.70901000       0.37493000      -1.99708000      -0.00257052       0.02812663       0.72454329
O        1.56967000       0.37493000      -7.23145000      -0.00322919       0.02586419       0.72476643
O        4.70901000       0.37493000      -7.23163000       0.00689386       0.01725620       0.72556118
O        3.13933000       1.37281000      -4.61426000       0.00090829      -0.09702372       0.10848697
O        6.27867000       1.37281000      -4.61445000       0.01086900      -0.10869188       0.09823745
O        3.13933000       1.37281000      -9.84882000       0.00622866      -0.09777756       0.09823791
O        6.27867000       1.37281000      -9.84900000       0.00476380      -0.09609110       0.10857154
O        0.00000000       3.36856000      -1.99680000       0.08271719      -0.49960650       0.02321480
O        3.13934000       3.36856000      -1.99698000      -0.00695305      -0.39829084       0.01261756
O        0.00000000       3.36856000      -7.23136000       0.02689179      -0.40085737       0.03673788
O        3.13934000       3.36856000      -7.23154000       0.11446582      -0.50182447       0.05429657
O        1.56967000       4.36645000      -4.61417000      -0.01994905      -0.40261753       0.30840298
O        4.70900000       4.36645000      -4.61435000       0.05372154      -0.20579194       0.07446693
O        1.56967000       4.36645000      -9.84873000       0.10797941      -0.16801565       0.14049263
O        4.70900000       4.36645000      -9.84891000       0.00468843       0.25295974       0.09355325
O        1.57411000       6.32503000      -1.85449000      -0.07863572      -0.40056981      -0.49914606
O        4.82493000       6.23683000      -2.03499000      -1.15590676       0.07157731       0.80369111
O        1.77127000       6.26803000      -7.24799000      -0.60129347       0.00241137       0.37563907
O        4.78551000       6.34088000      -7.15955000       0.05080079      -0.46177954      -0.54782561
O        3.24080000       7.24534000      -4.45176000       0.31876048       0.21599878      -0.38928384
O        0.15153000       7.31898000      -4.67955000       0.15524450       0.51311243       1.04697821
O        3.29147000       7.47140000      -9.80484000      -0.01891735      -0.95145816      -0.21638687
O        0.12819000       7.38187000      -9.71240000      -0.07713795      -0.53638057      -0.38055073
O        5.99723000       9.15806000      -1.71458000       1.18065640       0.40990456      -0.88540056
O        3.04832000       9.28081000      -1.81701000      -0.06197507      -0.55327382       0.32575329
O        6.26961000       9.36463000      -7.00105000      -0.42208951      -0.76639915       0.26216509
O        2.94454000       9.11721000      -6.97398000       0.34739842       1.13044864       0.05077821
O        1.33952000      10.34970000      -4.40236000      -0.28409904      -0.23641346       0.84408377
O        4.32986000      10.26864000      -4.63470000       0.63713096      -0.50185634       0.66115373
O        1.69903000      10.33723000      -9.75018000      -0.81285785       0.01350825       0.20582866
O        4.78805000      10.29355000      -9.58169000       0.40963131       0.39378216       1.01701393
Zn       1.56967000       0.37493000      -0.00603000       0.00259738       0.98367966      -1.41032482
Zn       4.70901000       0.37493000      -0.00622000      -0.00287502       0.98312403      -1.40799204
Zn       1.56967000       0.37493000      -5.24059000      -0.00051836       0.98206691      -1.40787231
Zn       4.70901000       0.37493000      -5.24077000       0.00018386       0.98490109      -1.41105692
Zn       3.13933000       1.37281000      -2.62340000      -0.00052809      -0.21376405       0.68742109
Zn       6.27867000       1.37281000      -2.62359000       0.00289841      -0.17950545       0.69790352
Zn       3.13933000       1.37281000      -7.85796000       0.00553909      -0.17866490       0.69654857
Zn       6.27867000       1.37281000      -7.85814000      -0.00097132      -0.21541463       0.68712424
Zn       0.00000000       3.36856000      -0.00594000       0.02260100      -0.44136838      -0.32197802
Zn       3.13934000       3.36856000      -0.00613000       0.00376087      -0.54697010      -0.26942899
Zn       0.00000000       3.36856000      -5.24050000      -0.02709696      -0.57600048      -0.27450053
Zn       3.13934000       3.36856000      -5.24068000       0.08617836      -0.54087439      -0.32371585
Zn       1.56967000       4.36645000      -2.62331000      -0.06920412       0.52258514       0.37910433
Zn       4.70900000       4.36645000      -2.62350000       0.01507321       0.00767270       0.05965240
Zn       1.56967000       4.36645000      -7.85787000       0.06107759       0.37483223       0.20865714
Zn       4.70900000       4.36645000      -7.85805000      -0.04319793       0.55657751       0.23219358
Zn       1.78014000       6.24753000     -10.35365000      -0.64718724       1.07607787       0.21150745
Zn       4.78795000       6.28114000     -10.45373000       0.51482678       0.69986443       0.13871101
Zn       1.78372000       6.20077000      -5.18286000      -0.40317792       0.68424857      -0.68621262
Zn       4.96144000       6.21514000      -5.23043000      -0.88359604       0.48258146       0.37719128
Zn       3.11796000       7.31759000      -2.51542000       0.32134506      -0.33743806       0.38348367
Zn       6.25434000       7.37582000      -2.54282000       0.93868829      -0.47952998      -0.65041754
Zn       3.27495000       7.46360000      -7.83164000      -0.08072859      -1.52611663      -0.18929188
Zn       0.11074000       7.33517000      -7.74041000       0.31436224      -0.11711660       0.04748515
Zn       0.04403000       9.36436000     -10.27184000       0.37727368      -0.08671858       0.57301656
Zn       3.29610000       9.43474000     -10.28013000      -0.53741301      -0.23973233      -0.65135611
Zn       6.04226000       9.38842000      -5.01129000      -0.01095235      -0.08408625      -0.41493576
Zn       2.71080000       9.13678000      -4.97638000       0.79710842       0.14908167      -0.37632971
Zn       1.44778000       9.96196000      -2.52460000      -0.73195093       0.15414928      -0.44878149
Zn       4.59654000       9.80337000      -2.80931000      -0.20882647       0.84855282      -0.71294002
Zn       1.47773000      10.01441000      -7.91279000       0.41577529       0.28026828      -0.62219580
Zn       4.58748000       9.92552000      -7.69374000      -0.21125219       0.28583908      -0.53198442
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.57766067 magmom=-0.0011959 free_energy=-279.57826566 stress="-0.011566984444415632 -0.0010965673741530108 -0.0001220027164685488 -0.0010965673741530108 0.02060265580677234 0.002600938146207158 -0.0001220027164685488 0.002600938146207158 0.006076773748663604" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00638293       0.02647450       0.71129601
O        4.70901000       0.37493000      -1.99708000      -0.00714198       0.02367759       0.71160113
O        1.56967000       0.37493000      -7.23145000      -0.00295934       0.03182646       0.73282897
O        4.70901000       0.37493000      -7.23163000       0.00352046       0.02772139       0.73503533
O        3.13933000       1.37281000      -4.61426000       0.00904964      -0.07012944       0.10438992
O        6.27867000       1.37281000      -4.61445000       0.00214506      -0.09952106       0.09269358
O        3.13933000       1.37281000      -9.84882000       0.01320139      -0.13209652       0.10379711
O        6.27867000       1.37281000      -9.84900000      -0.00391076      -0.12681881       0.11475236
O        0.00000000       3.36856000      -1.99680000      -0.05408900      -0.46452250      -0.03711106
O        3.13934000       3.36856000      -1.99698000       0.03622106      -0.32734751      -0.04979279
O        0.00000000       3.36856000      -7.23136000      -0.05230222      -0.35397643       0.09944775
O        3.13934000       3.36856000      -7.23154000       0.12840043      -0.43676372       0.10665267
O        1.56967000       4.36645000      -4.61417000      -0.00362585      -0.00802684       0.15177769
O        4.70900000       4.36645000      -4.61435000       0.13399261      -0.11718281       0.18646371
O        1.56967000       4.36645000      -9.84873000       0.17060039       0.33341975       0.05332813
O        4.70900000       4.36645000      -9.84891000       0.01378465       0.18998108       0.18780051
O        1.46646000       6.33643000      -1.87185000       0.96456427      -0.32461712      -0.43677178
O        4.75900000       6.30658000      -1.90944000       0.30147589      -0.85960215       0.06845156
O        1.69321000       6.26372000      -7.24924000      -0.04676107       0.46699448       0.53014948
O        4.74436000       6.39142000      -7.18868000       1.06644532      -1.02601129       0.47405602
O        3.30888000       7.23324000      -4.48915000      -0.28169543       0.15144449      -0.08639312
O        0.16907000       7.36091000      -4.55363000      -0.10389828       0.36571416       0.16939841
O        3.28548000       7.44978000      -9.85912000       0.26737543      -0.16468893       0.89031544
O        0.10218000       7.41528000      -9.69454000       0.00742458      -0.62948958       0.03894836
O        6.16896000       9.24601000      -1.78170000      -1.12884301       0.04156427       0.12355035
O        3.04592000       9.27057000      -1.78767000       0.05994075      -0.34055545      -0.31010488
O        6.21760000       9.42065000      -7.01486000       0.76960011      -1.10116399       1.22836620
O        3.02610000       9.28435000      -7.00436000      -1.04337581      -0.43723495      -0.09824567
O        1.33978000      10.45029000      -4.35971000       0.10329378      -0.95443949      -0.33881991
O        4.32925000      10.21706000      -4.55600000       0.52460077       0.11828008      -0.30320088
O        1.59915000      10.28918000      -9.72017000       0.42193945       0.18185430      -0.68701959
O        4.82467000      10.34273000      -9.51836000      -0.70262052       0.11868938      -0.84413928
Zn       1.56967000       0.37493000      -0.00603000       0.00033035       0.99312712      -1.39824459
Zn       4.70901000       0.37493000      -0.00622000      -0.00304940       0.98591568      -1.39791229
Zn       1.56967000       0.37493000      -5.24059000      -0.00590603       0.97881625      -1.40894979
Zn       4.70901000       0.37493000      -5.24077000       0.00293409       0.97584230      -1.41127414
Zn       3.13933000       1.37281000      -2.62340000      -0.00044614      -0.22597110       0.69633591
Zn       6.27867000       1.37281000      -2.62359000      -0.00253053      -0.18094326       0.70652920
Zn       3.13933000       1.37281000      -7.85796000       0.00301763      -0.19327191       0.66828373
Zn       6.27867000       1.37281000      -7.85814000      -0.00302346      -0.22069954       0.66222416
Zn       0.00000000       3.36856000      -0.00594000       0.12921093      -0.31911538      -0.26299920
Zn       3.13934000       3.36856000      -0.00613000      -0.10883248      -0.40866672      -0.20032568
Zn       0.00000000       3.36856000      -5.24050000       0.08135803      -0.64282422      -0.28549381
Zn       3.13934000       3.36856000      -5.24068000      -0.03298558      -0.50803235      -0.33550987
Zn       1.56967000       4.36645000      -2.62331000      -0.12828114       0.73151484       0.45107002
Zn       4.70900000       4.36645000      -2.62350000       0.07634619       0.30887407       0.33088865
Zn       1.56967000       4.36645000      -7.85787000       0.00950760       0.26479884      -0.03561468
Zn       4.70900000       4.36645000      -7.85805000      -0.01321755       0.56386943       0.17755017
Zn       1.79809000       6.36660000     -10.35838000      -1.46599832      -0.12289597      -0.13898593
Zn       4.80274000       6.29331000     -10.38784000       0.75150564       0.45351377       0.32927972
Zn       1.72665000       6.25876000      -5.19180000       0.24777389       0.26383997      -0.23017557
Zn       5.01593000       6.20988000      -5.16758000      -1.09171700       0.69754585      -0.34853268
Zn       3.24072000       7.25982000      -2.48458000      -1.62556399       0.34021454      -0.14333271
Zn       6.23044000       7.43950000      -2.53286000       0.75634317      -0.98865022      -0.12878411
Zn       3.30302000       7.43417000      -7.79032000      -1.12112768      -0.07595572      -0.42019529
Zn       0.12942000       7.42715000      -7.64470000      -0.09811486      -0.17093500      -0.65049715
Zn       6.26690000       9.34769000     -10.28392000       0.22568619      -0.17357530       0.32446112
Zn       3.26557000       9.42033000     -10.29072000      -0.14627443       0.53858285       0.02475879
Zn       6.03529000       9.41287000      -4.94356000       0.66312221       0.17098798      -0.95976296
Zn       2.76060000       9.14865000      -5.04613000      -0.00296938       0.51079931       0.25808793
Zn       1.39952000      10.01266000      -2.53981000       1.41550421       0.41393344      -0.42987628
Zn       4.60037000       9.83512000      -2.79612000      -0.28551298       0.32236042       0.95671518
Zn       1.43495000      10.11160000      -7.91907000       0.51222705      -0.10241145       0.36342078
Zn       4.59918000       9.95096000      -7.73836000      -0.31205195       0.71595814      -0.18664033
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.417098 magmom=0.0003718 free_energy=-279.41811943 stress="-0.008981450948157539 -0.00047797850752410634 -0.00015559542360287575 -0.00047797850752410634 0.022744214343737353 0.00025088492415979214 -0.00015559542360287575 0.00025088492415979214 0.006155164762718775" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00419768      -0.00538915       0.71345226
O        4.70901000       0.37493000      -1.99708000      -0.00261840       0.00445249       0.71377005
O        1.56967000       0.37493000      -7.23145000       0.00765554       0.00684100       0.73703196
O        4.70901000       0.37493000      -7.23163000      -0.00492131       0.01627595       0.73525389
O        3.13933000       1.37281000      -4.61426000       0.01571055      -0.09399213       0.08825403
O        6.27867000       1.37281000      -4.61445000      -0.00346301      -0.11933988       0.09138380
O        3.13933000       1.37281000      -9.84882000       0.01177800      -0.17529229       0.11843622
O        6.27867000       1.37281000      -9.84900000      -0.00313802      -0.18286015       0.11497903
O        0.00000000       3.36856000      -1.99680000      -0.00526749      -0.53424105      -0.04228763
O        3.13934000       3.36856000      -1.99698000       0.01111149      -0.46815735      -0.05780531
O        0.00000000       3.36856000      -7.23136000       0.08276884      -0.45616611       0.11435676
O        3.13934000       3.36856000      -7.23154000       0.02372219      -0.34120442       0.10247049
O        1.56967000       4.36645000      -4.61417000      -0.02157315       0.41959872      -0.00763309
O        4.70900000       4.36645000      -4.61435000       0.19047065       0.08349781       0.32057783
O        1.56967000       4.36645000      -9.84873000       0.14979187       0.70931853       0.15448762
O        4.70900000       4.36645000      -9.84891000       0.03268094       0.10912246       0.32410673
O        1.56075000       6.29168000      -1.98349000       0.09373442       0.39382550       0.67827592
O        4.72445000       6.19820000      -1.75759000       0.88289982       0.35275178      -0.97289326
O        1.61043000       6.35175000      -7.13907000       0.95917629      -0.31051758      -0.52137135
O        4.89526000       6.24929000      -7.13837000      -0.61674429       0.70651780       0.00428715
O        3.32348000       7.26657000      -4.55029000      -0.28979417       0.16496576       0.33442536
O        0.16936000       7.48821000      -4.39287000      -0.25532511      -0.75409142      -1.31783691
O        3.32320000       7.38380000      -9.72219000      -0.37287325       0.66190053       0.15528750
O        0.08882000       7.33423000      -9.66793000       0.46739800       0.94017689       0.28058087
O        6.13091000       9.34503000      -1.82975000       0.12194452      -0.50283352       1.04539192
O        3.04406000       9.17743000      -1.80980000      -0.30763352       0.11280831       0.02419488
O        0.00353000       9.26428000      -6.81892000      -0.49453919       1.17264237      -1.96781621
O        2.93020000       9.39890000      -7.06423000       0.66447839      -0.68473781      -0.12121879
O        1.37577000      10.35790000      -4.38624000       0.73003020       0.12663898      -0.50309413
O        4.43211000      10.19324000      -4.53096000      -0.87389292       0.64676601      -0.17433738
O        1.55182000      10.28461000      -9.80194000      -0.03254481       0.19956266       0.53826146
O        4.72776000      10.42845000      -9.59960000       0.23623040      -0.32468616      -0.12950377
Zn       1.56967000       0.37493000      -0.00603000      -0.00166293       1.01606055      -1.39647434
Zn       4.70901000       0.37493000      -0.00622000       0.00056525       1.01162604      -1.39608650
Zn       1.56967000       0.37493000      -5.24059000      -0.00944639       1.00160022      -1.40233822
Zn       4.70901000       0.37493000      -5.24077000       0.00771160       0.99648984      -1.39872747
Zn       3.13933000       1.37281000      -2.62340000      -0.00306808      -0.15690311       0.71294079
Zn       6.27867000       1.37281000      -2.62359000       0.00249466      -0.13868966       0.71034466
Zn       3.13933000       1.37281000      -7.85796000      -0.00365966      -0.19731171       0.64354974
Zn       6.27867000       1.37281000      -7.85814000       0.00640689      -0.16639682       0.65652732
Zn       0.00000000       3.36856000      -0.00594000       0.08882058      -0.26391127      -0.24302863
Zn       3.13934000       3.36856000      -0.00613000      -0.07363803      -0.26012107      -0.22828779
Zn       0.00000000       3.36856000      -5.24050000       0.12269154      -0.56851171      -0.29740648
Zn       3.13934000       3.36856000      -5.24068000      -0.09097977      -0.42163811      -0.28563933
Zn       1.56967000       4.36645000      -2.62331000      -0.06237192       0.35950436       0.28761687
Zn       4.70900000       4.36645000      -2.62350000       0.04996824       0.03389094       0.37419039
Zn       1.56967000       4.36645000      -7.85787000      -0.06776936       0.40170369      -0.01909391
Zn       4.70900000       4.36645000      -7.85805000       0.09025128       0.21623836       0.07178445
Zn       1.73315000       6.48980000     -10.37205000      -0.58831324      -0.99512962      -0.55464313
Zn       4.86230000       6.32860000     -10.29711000      -0.01374264      -0.72363380       0.13277315
Zn       1.67630000       6.33788000      -5.21296000       0.25437630      -0.18575333       0.95510872
Zn       5.00871000       6.24509000      -5.11729000      -0.62471096       0.64191073      -0.23911367
Zn       3.28414000       7.21328000      -2.46043000      -1.14520300       0.28014413      -0.73586803
Zn       6.25459000       7.44908000      -2.52532000       0.25883725      -1.23933798       1.19914484
Zn       3.27788000       7.38019000      -7.76543000      -0.10948308      -0.60245653       0.61918560
Zn       0.14319000       7.51132000      -7.57896000      -0.55179147      -0.96670577      -0.87645200
Zn       6.22182000       9.31836000     -10.27508000      -0.08593606      -0.06109699      -0.04569575
Zn       3.22040000       9.42938000     -10.30739000      -0.22620276      -0.15084199      -0.15693225
Zn       6.06750000       9.44361000      -4.92313000       0.67301491      -0.36911350      -0.12224016
Zn       2.82019000       9.18964000      -5.10656000       0.26604231       0.27549910       0.55481678
Zn       1.42538000      10.08910000      -2.57851000       1.08431938      -0.29615318       0.42144183
Zn       4.58436000       9.89264000      -2.73356000      -0.80560445       0.33088580       0.18956554
Zn       1.41743000      10.21085000      -7.91584000      -0.34791114      -0.46961500      -0.27027924
Zn       4.59803000      10.01310000      -7.79350000       0.50454356      -0.20638716       0.56584830
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.18820675 magmom=3.95e-05 free_energy=-279.19003946 stress="-0.007967721563447746 -0.001860675378293474 0.0010687173921842812 -0.001860675378293474 0.023050847222798272 -0.0008806609281912199 0.0010687173921842812 -0.0008806609281912199 0.010874099006201152" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00744774      -0.01087066       0.72131681
O        4.70901000       0.37493000      -1.99708000      -0.00318408       0.00887198       0.71956026
O        1.56967000       0.37493000      -7.23145000       0.01090066       0.00462187       0.72930418
O        4.70901000       0.37493000      -7.23163000      -0.00550332       0.01536982       0.72660649
O        3.13933000       1.37281000      -4.61426000       0.01135602      -0.13339263       0.09507853
O        6.27867000       1.37281000      -4.61445000      -0.00369261      -0.14958021       0.09728706
O        3.13933000       1.37281000      -9.84882000       0.02274534      -0.14803590       0.11225939
O        6.27867000       1.37281000      -9.84900000      -0.01388189      -0.17487620       0.10896174
O        0.00000000       3.36856000      -1.99680000       0.11686593      -0.55474738      -0.00176142
O        3.13934000       3.36856000      -1.99698000       0.03247887      -0.43397475      -0.01124836
O        0.00000000       3.36856000      -7.23136000       0.13678489      -0.49570762       0.06849563
O        3.13934000       3.36856000      -7.23154000       0.03048995      -0.34050067       0.05373019
O        1.56967000       4.36645000      -4.61417000      -0.03303541       0.67762782       0.07491727
O        4.70900000       4.36645000      -4.61435000       0.13654768       0.34646587       0.31783903
O        1.56967000       4.36645000      -9.84873000       0.02948626       0.80820859       0.14279464
O        4.70900000       4.36645000      -9.84891000       0.08937297       0.30127640       0.37431357
O        1.68492000       6.30341000      -1.96240000      -1.10215632      -0.15386183       0.76564233
O        4.89326000       6.15177000      -1.77417000      -0.40343386       1.15032592      -0.15734851
O        1.69514000       6.38957000      -7.11296000      -0.78225055      -0.84684929      -0.16583277
O        4.95912000       6.21887000      -7.07231000      -0.65030216       0.79231937      -0.36237894
O        3.27376000       7.33779000      -4.54181000       0.04545950      -0.12674850       0.43798750
O        0.10703000       7.48404000      -4.45038000       0.08026589      -0.10017021       0.25299342
O        3.30727000       7.43928000      -9.57169000      -0.06957804      -0.20921157      -1.80134762
O        0.15016000       7.42401000      -9.57554000      -0.46165818       0.23842063      -0.01231037
O        6.06384000       9.33309000      -1.69241000       1.00333270      -0.15190862      -1.73388721
O        2.98031000       9.09628000      -1.83691000      -0.02124742       0.48442414       0.19195094
O        6.25182000       9.34034000      -6.95098000      -0.56759774       1.12484560      -0.16185348
O        2.93623000       9.36785000      -7.15361000       0.59197439      -0.15945241       0.21659536
O        1.53284000      10.28282000      -4.49632000      -1.12237065       1.02255624       1.13168021
O        4.42791000      10.30570000      -4.54114000       0.91096730       0.00855795       0.92787792
O        1.49984000      10.32993000      -9.80353000      -0.08593569       0.09801075       0.20866218
O        4.65782000      10.46247000      -9.73513000       0.40158931      -0.34220462       0.89761784
Zn       1.56967000       0.37493000      -0.00603000      -0.00701681       1.01794353      -1.39718784
Zn       4.70901000       0.37493000      -0.00622000       0.00554879       1.00755853      -1.39356408
Zn       1.56967000       0.37493000      -5.24059000      -0.00872616       1.00895424      -1.39622631
Zn       4.70901000       0.37493000      -5.24077000       0.00751714       1.00489379      -1.39251948
Zn       3.13933000       1.37281000      -2.62340000      -0.00396412      -0.16185628       0.68927337
Zn       6.27867000       1.37281000      -2.62359000       0.00815203      -0.13115937       0.69312111
Zn       3.13933000       1.37281000      -7.85796000      -0.00673889      -0.19193137       0.65662293
Zn       6.27867000       1.37281000      -7.85814000       0.01157751      -0.14968272       0.66794724
Zn       0.00000000       3.36856000      -0.00594000       0.16708745      -0.31680983      -0.25983052
Zn       3.13934000       3.36856000      -0.00613000      -0.16067557      -0.22010868      -0.23963956
Zn       0.00000000       3.36856000      -5.24050000       0.07485097      -0.42053832      -0.27232649
Zn       3.13934000       3.36856000      -5.24068000      -0.06000412      -0.31186968      -0.24612011
Zn       1.56967000       4.36645000      -2.62331000      -0.05639133       0.12638309       0.17480532
Zn       4.70900000       4.36645000      -2.62350000       0.05654751      -0.19472900       0.18514272
Zn       1.56967000       4.36645000      -7.85787000      -0.05192989       0.45337494       0.01943854
Zn       4.70900000       4.36645000      -7.85805000       0.11417189       0.18047885       0.27368535
Zn       1.62363000       6.57322000     -10.41919000       1.17623691      -1.11201706      -0.01773793
Zn       4.93147000       6.33469000     -10.18413000      -0.89346695      -0.30517128      -0.40229325
Zn       1.63416000       6.41993000      -5.18646000       0.30268439      -0.68164739       0.69839374
Zn       4.95620000       6.32346000      -5.07562000      -0.91736040      -0.30250516      -0.34998869
Zn       3.26772000       7.17966000      -2.47694000       0.79792937       0.24063981      -0.64639170
Zn       0.02280000       7.38802000      -2.45878000       0.24976135      -0.21527452       0.05400489
Zn       3.23874000       7.28776000      -7.69809000       0.92870093       0.29661748       0.65237414
Zn       0.13128000       7.54629000      -7.55486000      -0.06084586      -1.43982568      -0.36234092
Zn       6.16654000       9.28395000     -10.26083000       0.08776565       0.80786573       0.67757990
Zn       3.15243000       9.43399000     -10.33264000      -0.34776952      -0.23106916       0.32031368
Zn       6.13888000       9.46358000      -4.91668000      -0.48671263       0.10873261      -0.44663182
Zn       2.91116000       9.24908000      -5.15223000       1.11423760      -0.63006897      -0.50762856
Zn       1.52663000      10.16467000      -2.61003000      -0.58689988      -0.92150682       0.17806900
Zn       4.52353000       9.97797000      -2.64439000       0.01924363       0.00369534      -0.77649111
Zn       1.38467000      10.29824000      -7.92447000       0.42235386      -0.67801771      -0.34030849
Zn       4.62170000      10.07808000      -7.83121000      -0.22810231      -0.19115886      -0.45904889
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-278.75942779 magmom=0.0001678 free_energy=-278.75989202 stress="-0.00934402361490257 -0.0012448435422832006 0.00038789039356328125 -0.0012448435422832006 0.025771468934169584 0.0020404388926656843 0.00038789039356328125 0.0020404388926656843 0.00830644403820775" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00930240       0.01208848       0.71925226
O        4.70901000       0.37493000      -1.99708000      -0.00871884       0.01870442       0.71750309
O        1.56967000       0.37493000      -7.23145000       0.00632030       0.02526284       0.72403324
O        4.70901000       0.37493000      -7.23163000      -0.00620598       0.01839342       0.72687067
O        3.13933000       1.37281000      -4.61426000       0.00601408      -0.12751745       0.09891343
O        6.27867000       1.37281000      -4.61445000      -0.00358073      -0.13652357       0.09649965
O        3.13933000       1.37281000      -9.84882000       0.03590338      -0.12333629       0.10723363
O        6.27867000       1.37281000      -9.84900000      -0.02934759      -0.16610729       0.10926638
O        0.00000000       3.36856000      -1.99680000       0.02652736      -0.48112508       0.00662157
O        3.13934000       3.36856000      -1.99698000       0.10185950      -0.31515903       0.00132102
O        0.00000000       3.36856000      -7.23136000      -0.06122924      -0.39044118       0.06341493
O        3.13934000       3.36856000      -7.23154000       0.15987751      -0.31757002       0.04949729
O        1.56967000       4.36645000      -4.61417000       0.01464594       0.75070037       0.24199568
O        4.70900000       4.36645000      -4.61435000       0.04980918       0.63181002       0.20686165
O        1.56967000       4.36645000      -9.84873000      -0.07731432       0.58859265       0.16065866
O        4.70900000       4.36645000      -9.84891000       0.16994694       0.42800998       0.41550347
O        1.63501000       6.29129000      -1.82027000       0.46855255      -0.56995056      -1.38786954
O        4.94191000       6.28947000      -1.83122000      -1.69958726      -0.92004710       0.52036132
O        1.64522000       6.25823000      -7.12799000      -0.45596123       0.28264841       0.41752304
O        4.87556000       6.34848000      -7.07409000      -0.02714162      -0.45349540      -0.03089321
O        3.22248000       7.38581000      -4.45103000      -0.02744410      -0.07417433      -0.49419456
O        0.06261000       7.45343000      -4.49436000       0.19620484       0.43585982       0.38122120
O        3.26375000       7.44698000      -9.73234000       0.08028644      -0.60704450       0.40038730
O        0.14445000       7.54965000      -9.48993000      -0.28730086      -1.18630549      -0.67053717
O        6.21101000       9.28659000      -1.83286000      -0.28115995       0.19987864      -0.03080594
O        2.92622000       9.10556000      -1.82213000       0.97362425       0.07427559       0.18548510
O        6.15814000       9.61044000      -7.10821000       1.31156969      -1.50216033       2.11615393
O        3.05841000       9.27812000      -7.19062000      -0.77968672      -0.07585728       0.46495797
O        1.53779000      10.38738000      -4.44252000       0.33468366      -0.12507327      -0.87810038
O        4.56183000      10.42651000      -4.39378000      -0.08840220      -0.53198538      -0.68057646
O        1.43846000      10.40197000      -9.77324000       0.45699061      -0.05513779      -0.66135717
O        4.65180000      10.42798000      -9.72047000      -0.55487511       0.07171311      -0.66223515
Zn       1.56967000       0.37493000      -0.00603000      -0.01243048       1.01256742      -1.39901963
Zn       4.70901000       0.37493000      -0.00622000       0.00864764       0.99092686      -1.39467298
Zn       1.56967000       0.37493000      -5.24059000      -0.00653787       1.00012831      -1.39531013
Zn       4.70901000       0.37493000      -5.24077000       0.00324400       0.99618324      -1.39739177
Zn       3.13933000       1.37281000      -2.62340000      -0.00103667      -0.20610099       0.67393448
Zn       6.27867000       1.37281000      -2.62359000       0.00260761      -0.16162121       0.68731632
Zn       3.13933000       1.37281000      -7.85796000      -0.00190745      -0.21081116       0.65952260
Zn       6.27867000       1.37281000      -7.85814000       0.00243649      -0.18038849       0.66054636
Zn       0.00000000       3.36856000      -0.00594000       0.32762053      -0.34483435      -0.24727174
Zn       3.13934000       3.36856000      -0.00613000      -0.32532715      -0.19874620      -0.22180411
Zn       0.00000000       3.36856000      -5.24050000       0.07023957      -0.35759188      -0.24707638
Zn       3.13934000       3.36856000      -5.24068000      -0.06685981      -0.31276648      -0.22868874
Zn       1.56967000       4.36645000      -2.62331000      -0.07345799       0.15291456       0.22826503
Zn       4.70900000       4.36645000      -2.62350000       0.16094616       0.27572234       0.34933964
Zn       1.56967000       4.36645000      -7.85787000      -0.06967899       0.21171275      -0.13888855
Zn       4.70900000       4.36645000      -7.85805000       0.11930113       0.15201192       0.44057879
Zn       1.56720000       6.60079000     -10.46050000       1.04729711      -0.54055117       1.70053939
Zn       4.95405000       6.32460000     -10.08955000      -1.05112202       0.34621893      -0.85060508
Zn       1.60788000       6.46735000      -5.12013000       0.22581278      -1.01956463      -0.14962138
Zn       4.85116000       6.39053000      -5.05254000      -0.54210666      -0.77646873      -0.29655380
Zn       3.27966000       7.15742000      -2.52285000       0.07390137       0.32177436       0.76855939
Zn       0.09168000       7.32038000      -2.38559000       0.49833456       1.51126457      -0.96222238
Zn       3.24301000       7.20908000      -7.60331000      -0.19765124       1.05444679      -1.28873247
Zn       0.11329000       7.51150000      -7.55118000       0.24169496       0.09336390       0.31874243
Zn       6.11399000       9.29440000     -10.22649000       0.41784893       1.22667981      -1.07608395
Zn       3.06400000       9.42772000     -10.34146000      -0.06909207       0.04960210       0.62082650
Zn       6.19183000       9.48855000      -4.93126000      -0.27987136       0.29425879      -0.40277287
Zn       3.05608000       9.29377000      -5.21493000       0.13911429       0.97840649       0.57957011
Zn       1.60085000      10.19262000      -2.62741000      -1.17315387      -0.69106223       0.46705593
Zn       4.45858000      10.06496000      -2.58731000       0.88179412      -0.77120531       0.42848712
Zn       1.37454000      10.35213000      -7.95056000       1.14951828      -0.60677650       0.20953698
Zn       4.62395000      10.14003000      -7.89577000      -1.51428879       0.33137980      -0.53107201
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-278.5762042 magmom=-0.0001444 free_energy=-278.57867881 stress="-0.00851240054494746 0.0007153367582081747 0.0001769257872820909 0.0007153367582081747 0.02632619445472812 -0.00023257689892762167 0.0001769257872820909 -0.00023257689892762167 0.012155744764441392" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00170035      -0.00334394       0.72439849
O        4.70901000       0.37493000      -1.99708000      -0.00168480      -0.01133346       0.72224526
O        1.56967000       0.37493000      -7.23145000       0.00798784       0.02844086       0.72000630
O        4.70901000       0.37493000      -7.23163000      -0.00923555       0.01279122       0.72379369
O        3.13933000       1.37281000      -4.61426000       0.00659778      -0.14226067       0.08304702
O        6.27867000       1.37281000      -4.61445000      -0.00578942      -0.14197010       0.09131531
O        3.13933000       1.37281000      -9.84882000       0.02993547      -0.15016759       0.12314153
O        6.27867000       1.37281000      -9.84900000      -0.02539544      -0.16989359       0.11535377
O        0.00000000       3.36856000      -1.99680000      -0.04682510      -0.54126462       0.02039379
O        3.13934000       3.36856000      -1.99698000       0.09069604      -0.54361549       0.02299219
O        0.00000000       3.36856000      -7.23136000      -0.15640578      -0.44022648       0.04344861
O        3.13934000       3.36856000      -7.23154000       0.15538143      -0.26640586       0.02944655
O        1.56967000       4.36645000      -4.61417000       0.04096882       0.62233771       0.19707579
O        4.70900000       4.36645000      -4.61435000      -0.00412480       0.74063220       0.13489459
O        1.56967000       4.36645000      -9.84873000      -0.08564409       0.65741823       0.19914544
O        4.70900000       4.36645000      -9.84891000       0.16154682       0.31586290       0.53323494
O        1.64341000       6.18350000      -1.90494000       0.08055819       0.68266436       0.21277157
O        4.73458000       6.27402000      -1.78466000       1.66610309      -0.45834395       0.25382258
O        1.49710000       6.19251000      -7.05534000       0.98287325       0.92061231      -0.09160835
O        4.81123000       6.37539000      -7.08091000       0.51973039      -0.81579534       0.17514399
O        3.17152000       7.42186000      -4.46091000       0.00820903       0.32197558      -0.35284755
O        0.04931000       7.49753000      -4.45334000      -0.36019546      -0.33954314       0.02837545
O        3.23626000       7.34861000      -9.81730000      -0.10767844       0.55306149       1.20689205
O        0.07266000       7.46931000      -9.54198000       0.22796753       0.62952714      -0.14129614
O        0.01335000       9.28242000      -1.99070000      -0.76438034       0.15669875       1.39666579
O        3.05145000       9.14531000      -1.77445000      -0.49088020      -0.17036040      -0.06833951
O        6.24933000       9.60185000      -6.91384000      -0.56693216      -0.35588897      -1.69980646
O        3.04190000       9.19535000      -7.15628000      -0.03662905       0.66533585      -0.65606935
O        1.59436000      10.47884000      -4.50818000       0.67428189      -0.50903685       0.24020853
O        4.67447000      10.43749000      -4.35751000      -0.78310427      -0.17286219      -0.16847379
O        1.45124000      10.46488000      -9.84338000      -0.46823175      -0.04684579       0.53880784
O        4.55634000      10.41267000      -9.80917000       0.18946391       0.32112590       0.04704223
Zn       1.56967000       0.37493000      -0.00603000      -0.00991886       1.01829132      -1.40475977
Zn       4.70901000       0.37493000      -0.00622000       0.00684784       0.99899557      -1.40185608
Zn       1.56967000       0.37493000      -5.24059000      -0.00351024       1.01144109      -1.38293118
Zn       4.70901000       0.37493000      -5.24077000       0.00090834       1.00542515      -1.38646349
Zn       3.13933000       1.37281000      -2.62340000      -0.00059014      -0.12322392       0.69680162
Zn       6.27867000       1.37281000      -2.62359000      -0.00011429      -0.12564738       0.69622075
Zn       3.13933000       1.37281000      -7.85796000       0.00128452      -0.21639983       0.64848994
Zn       6.27867000       1.37281000      -7.85814000      -0.00357164      -0.16239439       0.65871020
Zn       0.00000000       3.36856000      -0.00594000       0.28988772      -0.33040106      -0.28360698
Zn       3.13934000       3.36856000      -0.00613000      -0.28394435      -0.18448994      -0.31433302
Zn       0.00000000       3.36856000      -5.24050000       0.09621751      -0.29303266      -0.24073522
Zn       3.13934000       3.36856000      -5.24068000      -0.09764012      -0.32175396      -0.18290406
Zn       1.56967000       4.36645000      -2.62331000      -0.05568703      -0.40364598       0.02802676
Zn       4.70900000       4.36645000      -2.62350000       0.08163402       0.35079195       0.43838034
Zn       1.56967000       4.36645000      -7.85787000      -0.10319358       0.01765792      -0.16322689
Zn       4.70900000       4.36645000      -7.85805000       0.13312811       0.01740240       0.41052154
Zn       1.57475000       6.58616000     -10.42452000       0.62970220      -1.29364373       0.15522358
Zn       4.91352000       6.32702000     -10.05103000      -1.21303231      -0.43899354      -1.37970650
Zn       1.59332000       6.45451000      -5.06293000      -0.36275809      -0.92217456      -0.12826549
Zn       4.72667000       6.41187000      -5.04709000       0.77410752      -0.57209484      -0.05239479
Zn       3.29377000       7.15822000      -2.53309000      -0.82324170       0.78104427       0.34419370
Zn       0.16773000       7.32356000      -2.36489000      -1.18439864       0.27689170      -0.74239707
Zn       3.23216000       7.19372000      -7.58189000      -1.65999514       0.67649970      -1.25411721
Zn       0.10807000       7.47798000      -7.53341000      -0.00567090       0.38792877       0.06172313
Zn       6.09008000       9.36541000     -10.24440000       0.79387838       0.13658131      -1.13075784
Zn       2.97619000       9.41655000     -10.31749000       0.14959436      -0.85777241       0.17900575
Zn       6.22947000       9.52570000      -4.96526000       0.55255348       0.01217064       0.56962222
Zn       3.20297000       9.38246000      -5.24280000      -0.47615100       0.93898449       1.35940175
Zn       1.61111000      10.17809000      -2.62928000      -0.33879016      -0.45470847      -0.80569354
Zn       4.44820000      10.10682000      -2.52370000       1.60716583      -0.36602496      -0.74100951
Zn       1.42259000      10.36350000      -7.96718000       0.18740597      -1.02666309       0.35862672
Zn       4.56548000      10.20312000      -7.97157000       0.38702722      -0.88636764       0.98498854
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.26636091 magmom=-6.98e-05 free_energy=-279.26863148 stress="-0.006465583616385273 -0.001171943901579618 1.9185962147326324e-06 -0.001171943901579618 0.0271485248101306 -0.0013670862697436762 1.9185962147326324e-06 -0.0013670862697436762 0.014990089487142765" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00251735      -0.01423285       0.72840575
O        4.70901000       0.37493000      -1.99708000      -0.00040841      -0.00715339       0.72680747
O        1.56967000       0.37493000      -7.23145000       0.00743479       0.00383430       0.72268147
O        4.70901000       0.37493000      -7.23163000      -0.00730631       0.01310434       0.72281453
O        3.13933000       1.37281000      -4.61426000      -0.00133374      -0.12479840       0.08463481
O        6.27867000       1.37281000      -4.61445000      -0.00219664      -0.12766714       0.09080002
O        3.13933000       1.37281000      -9.84882000       0.01397290      -0.13963302       0.11917500
O        6.27867000       1.37281000      -9.84900000      -0.01161100      -0.14046646       0.11347157
O        0.00000000       3.36856000      -1.99680000       0.08697963      -0.61325697       0.02497168
O        3.13934000       3.36856000      -1.99698000       0.00704654      -0.59489608       0.03525688
O        0.00000000       3.36856000      -7.23136000       0.05649018      -0.48851258       0.03447888
O        3.13934000       3.36856000      -7.23154000      -0.01155735      -0.34025860       0.02594675
O        1.56967000       4.36645000      -4.61417000       0.01421280       0.49229333       0.17832674
O        4.70900000       4.36645000      -4.61435000      -0.09155975       0.60097216       0.26627673
O        1.56967000       4.36645000      -9.84873000      -0.01113421       0.85285368       0.21089668
O        4.70900000       4.36645000      -9.84891000       0.03345339      -0.07567347       0.56588706
O        1.68669000       6.20701000      -1.98686000      -0.18545573       0.60093557       0.96661700
O        4.79123000       6.17190000      -1.69544000       0.24842354       0.94670784      -0.77754105
O        1.55284000       6.31199000      -6.99654000       0.22615578      -0.53442475      -0.33922280
O        4.82808000       6.23613000      -7.06128000      -0.52399260       0.66681945      -0.26807947
O        3.11969000       7.52050000      -4.55152000       0.10158248      -0.18208279       0.56191759
O        6.24299000       7.48063000      -4.39656000       0.10087578      -0.12570567      -0.19403186
O        3.18246000       7.34945000      -9.63068000      -0.08547497       0.55478390       0.04715775
O        0.03816000       7.47797000      -9.64536000       0.20478789       0.21696870       0.22551361
O        6.22609000       9.32431000      -1.86446000       0.55261154       0.11256911      -0.04783015
O        3.09662000       9.14752000      -1.74203000      -0.79750681      -0.04559221      -0.49693890
O        6.24483000       9.47412000      -7.00268000      -0.68065706       0.19826198      -0.67590234
O        3.00349000       9.25325000      -7.22358000       0.46883592       0.56895718       0.52737371
O        1.77750000      10.46702000      -4.54499000      -1.28662225      -0.19054865       0.74226326
O        4.67288000      10.42067000      -4.36118000       1.45314100       0.73625616       0.75464328
O        1.38847000      10.52295000      -9.82368000       0.15039682      -0.10598737       0.26600206
O        4.48193000      10.46537000      -9.90611000       0.29365209      -0.18613724       0.80388461
Zn       1.56967000       0.37493000      -0.00603000      -0.00548719       1.00798765      -1.41114894
Zn       4.70901000       0.37493000      -0.00622000       0.00296323       1.00138099      -1.40831648
Zn       1.56967000       0.37493000      -5.24059000      -0.00189806       1.00517119      -1.39248242
Zn       4.70901000       0.37493000      -5.24077000       0.00010301       1.00612780      -1.39092490
Zn       3.13933000       1.37281000      -2.62340000      -0.00307684      -0.11631369       0.70422657
Zn       6.27867000       1.37281000      -2.62359000       0.00471528      -0.11416630       0.70553780
Zn       3.13933000       1.37281000      -7.85796000      -0.00461149      -0.19911160       0.66177430
Zn       6.27867000       1.37281000      -7.85814000       0.00452555      -0.15334336       0.67401160
Zn       0.00000000       3.36856000      -0.00594000       0.10284581      -0.32939672      -0.33607729
Zn       3.13934000       3.36856000      -0.00613000      -0.09990848      -0.29219709      -0.34528163
Zn       0.00000000       3.36856000      -5.24050000      -0.00229446      -0.30502442      -0.28427359
Zn       3.13934000       3.36856000      -5.24068000      -0.00313762      -0.36157341      -0.22969576
Zn       1.56967000       4.36645000      -2.62331000      -0.06989697      -0.47451937       0.11971785
Zn       4.70900000       4.36645000      -2.62350000       0.08732939       0.26368399       0.39725753
Zn       1.56967000       4.36645000      -7.85787000      -0.11965626       0.34321933       0.19691496
Zn       4.70900000       4.36645000      -7.85805000       0.12150922       0.08134451       0.38905097
Zn       1.62026000       6.49428000     -10.36298000      -0.35152612      -1.03454997      -0.25416159
Zn       4.79929000       6.31158000     -10.09156000      -0.04269851       0.13793380      -0.99217758
Zn       1.55767000       6.38574000      -5.00616000      -0.38916519      -0.08660750      -0.00334024
Zn       4.62868000       6.39969000      -5.04696000       0.82081152      -0.35895934      -0.23199647
Zn       3.27543000       7.20082000      -2.51684000       0.62254970       0.36199987      -0.00918515
Zn       0.18591000       7.35112000      -2.38856000      -1.36032199      -0.07484245      -0.26536598
Zn       3.13438000       7.21844000      -7.63290000       0.53207313       0.21990071      -0.09619632
Zn       0.09925000       7.46469000      -7.51176000      -0.65462614       0.22650602      -0.58826482
Zn       6.10684000       9.45931000     -10.33391000      -0.03915705      -0.19695451      -0.00654920
Zn       2.88700000       9.35884000     -10.27567000       0.38119765      -0.22141263       0.14587324
Zn       0.02285000       9.56989000      -4.97546000       0.58852745      -0.11942958      -0.10211956
Zn       3.33304000       9.53028000      -5.20725000      -1.45332097      -1.02302648      -0.74460904
Zn       1.59517000      10.12906000      -2.67118000      -0.12031040      -0.65843808      -0.33488652
Zn       4.53015000      10.12624000      -2.48935000       0.69239277      -0.34978699      -0.52666561
Zn       1.49298000      10.31385000      -7.96461000      -0.39490930      -0.86828624       0.31639649
Zn       4.51496000      10.22430000      -8.00844000       0.82870574      -0.84560614      -0.10370055
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-278.8198299 magmom=0.0003188 free_energy=-278.82036676 stress="-0.005454002802535465 -0.0005589510159952522 0.00017008081784637162 -0.0005589510159952522 0.02714915615750321 0.002246517832848407 0.00017008081784637162 0.002246517832848407 0.007440710921151397" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00606461       0.01234098       0.72925966
O        4.70901000       0.37493000      -1.99708000      -0.00313699       0.02404108       0.72697508
O        1.56967000       0.37493000      -7.23145000       0.00236194       0.00726584       0.72685973
O        4.70901000       0.37493000      -7.23163000      -0.00166916       0.02113579       0.72608358
O        3.13933000       1.37281000      -4.61426000      -0.01060734      -0.09448966       0.10811399
O        6.27867000       1.37281000      -4.61445000       0.00458945      -0.09695333       0.10399475
O        3.13933000       1.37281000      -9.84882000       0.00305312      -0.09445381       0.09822892
O        6.27867000       1.37281000      -9.84900000      -0.00257433      -0.07987880       0.09999836
O        0.00000000       3.36856000      -1.99680000       0.14774514      -0.52243975       0.04169688
O        3.13934000       3.36856000      -1.99698000      -0.00490488      -0.38821499       0.04566480
O        0.00000000       3.36856000      -7.23136000       0.11571060      -0.51373970       0.02890586
O        3.13934000       3.36856000      -7.23154000      -0.07443042      -0.47996058       0.02850812
O        1.56967000       4.36645000      -4.61417000       0.00107246       0.14302453       0.40910481
O        4.70900000       4.36645000      -4.61435000      -0.13130555       0.41311139       0.32849167
O        1.56967000       4.36645000      -9.84873000       0.07839750       0.50723463       0.27103829
O        4.70900000       4.36645000      -9.84891000      -0.10382057      -0.02141601       0.37172952
O        1.69456000       6.33978000      -1.87623000      -0.05049258      -0.78658209       0.12741045
O        4.92255000       6.23043000      -1.74785000      -1.05088830       0.30057591      -0.46659869
O        1.62207000       6.32294000      -6.98222000      -1.25514637      -0.80437666       0.12148279
O        4.75664000       6.21615000      -7.08731000      -0.12992131       0.75943627      -0.06236975
O        3.09088000       7.57852000      -4.53810000       0.11332072      -0.64783382       0.38754249
O        6.17786000       7.42839000      -4.38737000       0.45631757       0.13545169      -0.52918843
O        3.11844000       7.45502000      -9.50114000       0.29030461      -0.46631583      -2.21935340
O        0.04935000       7.52372000      -9.70343000      -0.14745762      -0.82601942       0.22065910
O        6.25427000       9.37702000      -1.78205000       0.63570479      -0.51558474      -1.56377500
O        2.99745000       9.14464000      -1.78998000       0.90663532       0.44414188       0.18443434
O        6.11541000       9.39030000      -7.25094000       0.50058754       0.47101123       1.48235838
O        3.05140000       9.41230000      -7.17045000      -0.00238971      -0.52608720       1.36768353
O        1.75073000      10.41852000      -4.47449000       0.17261248       0.46975715      -1.06862817
O        4.87419000      10.52166000      -4.26977000      -0.44503574      -0.00845497      -0.86601991
O        1.35134000      10.56154000      -9.74520000       0.60739274      -0.20379169      -0.34536056
O        4.46674000      10.48523000      -9.86539000      -0.17068823      -0.45123105      -0.54932419
Zn       1.56967000       0.37493000      -0.00603000       0.00030265       0.98649373      -1.40996121
Zn       4.70901000       0.37493000      -0.00622000      -0.00178500       0.98655116      -1.40779877
Zn       1.56967000       0.37493000      -5.24059000      -0.00051674       0.98425098      -1.41291951
Zn       4.70901000       0.37493000      -5.24077000      -0.00009147       0.99117513      -1.41081732
Zn       3.13933000       1.37281000      -2.62340000      -0.00103860      -0.19957950       0.68376133
Zn       6.27867000       1.37281000      -2.62359000       0.00539831      -0.16805597       0.69507221
Zn       3.13933000       1.37281000      -7.85796000      -0.00513334      -0.17779584       0.69777846
Zn       6.27867000       1.37281000      -7.85814000       0.00586871      -0.16691012       0.70407669
Zn       0.00000000       3.36856000      -0.00594000      -0.00931192      -0.37156298      -0.34861724
Zn       3.13934000       3.36856000      -0.00613000       0.00623118      -0.46583988      -0.30190882
Zn       0.00000000       3.36856000      -5.24050000      -0.10228461      -0.37099511      -0.33992171
Zn       3.13934000       3.36856000      -5.24068000       0.09049586      -0.40917329      -0.32442290
Zn       1.56967000       4.36645000      -2.62331000      -0.02267410       0.36069678       0.46744544
Zn       4.70900000       4.36645000      -2.62350000       0.13941435       0.47064766       0.37376194
Zn       1.56967000       4.36645000      -7.85787000      -0.06958387       0.47205986       0.45337253
Zn       4.70900000       4.36645000      -7.85805000       0.08140091       0.27366444       0.42533540
Zn       1.64926000       6.34971000     -10.31284000      -0.92832079       0.34424682      -0.09791037
Zn       4.67820000       6.30571000     -10.18706000       0.88735779       1.06179877      -0.36369451
Zn       1.50211000       6.31233000      -4.95256000       0.04920643       0.89104424      -0.40585335
Zn       4.57309000       6.36944000      -5.06016000       0.41046791       0.11611478      -0.38583214
Zn       3.28225000       7.26727000      -2.50235000       0.55400374       0.16943942      -0.23706651
Zn       0.13229000       7.37780000      -2.42734000      -0.52519306       0.07470403       0.20608545
Zn       3.06173000       7.26131000      -7.68144000       1.30986940       0.42133044       1.55178635
Zn       0.05901000       7.46005000      -7.52145000      -0.47510001      -0.54908755      -0.92266355
Zn       6.12449000       9.54559000     -10.41380000      -0.39614736      -0.18177522       1.93436952
Zn       2.81807000       9.28933000     -10.22907000       0.57137574       0.94684328      -0.51616453
Zn       0.12401000       9.60477000      -4.98761000      -0.50124366      -0.77804224      -1.04229906
Zn       3.40009000       9.64125000      -5.19297000      -0.39016485      -0.41532291       0.13540368
Zn       1.57087000      10.04406000      -2.72445000      -0.13962774      -0.41964852       1.22793541
Zn       4.64984000      10.12519000      -2.47954000      -0.99399634      -0.58822982       0.44595669
Zn       1.53851000      10.21822000      -7.94492000      -1.06545817      -0.26512896       0.17545428
Zn       4.51121000      10.20170000      -8.04723000       1.05887714      -0.20461787      -0.31535089
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.14780617 magmom=3.05e-05 free_energy=-279.14794478 stress="-0.007421396003184021 0.0009797972455846736 3.8248916632799744e-05 0.0009797972455846736 0.02594702729418332 0.0007425492137102591 3.8248916632799744e-05 0.0007425492137102591 0.011895325722880504" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00253227       0.01894329       0.72756567
O        4.70901000       0.37493000      -1.99708000       0.00067655       0.01570549       0.72863832
O        1.56967000       0.37493000      -7.23145000       0.00254799       0.02456328       0.72292687
O        4.70901000       0.37493000      -7.23163000      -0.00224001       0.01055411       0.72429772
O        3.13933000       1.37281000      -4.61426000      -0.00867205      -0.10157635       0.10597112
O        6.27867000       1.37281000      -4.61445000       0.00459298      -0.10885945       0.10649205
O        3.13933000       1.37281000      -9.84882000      -0.00492950      -0.09996809       0.10094994
O        6.27867000       1.37281000      -9.84900000       0.00626612      -0.08672482       0.09835054
O        0.00000000       3.36856000      -1.99680000       0.03169919      -0.44610903       0.05396067
O        3.13934000       3.36856000      -1.99698000       0.06608525      -0.41002873       0.05308135
O        0.00000000       3.36856000      -7.23136000      -0.08864621      -0.49983498       0.01310301
O        3.13934000       3.36856000      -7.23154000       0.01555066      -0.43439079       0.01778842
O        1.56967000       4.36645000      -4.61417000       0.01657904      -0.16586233       0.47703106
O        4.70900000       4.36645000      -4.61435000      -0.08768946       0.37937335       0.19033568
O        1.56967000       4.36645000      -9.84873000       0.06087020      -0.37963028       0.47466593
O        4.70900000       4.36645000      -9.84891000      -0.11726054       0.38601261       0.20293740
O        1.68327000       6.31732000      -1.77449000      -0.24788324      -0.21166779      -1.11187860
O        4.82942000       6.33577000      -1.88028000      -0.21056965      -0.87195577       0.44031724
O        1.47401000       6.20226000      -6.97885000       0.46141723       0.75899391      -0.62030427
O        4.65787000       6.34669000      -7.12819000       0.03977806      -0.36953150       0.04488742
O        3.08714000       7.49752000      -4.45265000      -0.09645197      -0.32461277      -0.31939626
O        6.20779000       7.41399000      -4.47787000      -0.08314094       0.33190438       0.00238650
O        3.11397000       7.44188000      -9.72859000      -0.16608614      -0.47633999       1.07455642
O        0.02772000       7.41876000      -9.70276000      -0.21770179       0.00408130       0.22753275
O        0.07841000       9.31647000      -1.92422000      -1.14035004      -0.51025449       1.61360871
O        3.08616000       9.23158000      -1.80482000       0.45675197       0.19384989       0.21576092
O        6.10470000       9.40757000      -7.17742000       0.59314641       0.07496515       0.74262171
O        3.09414000       9.45692000      -6.95518000      -0.24081846      -0.55671465      -2.34882388
O        1.74878000      10.47013000      -4.55003000       0.50243601       0.13816815       0.58998633
O        4.97812000      10.61141000      -4.30968000      -0.88733487      -0.68569211       0.14608361
O        1.43161000      10.55126000      -9.73533000      -0.28348195      -0.24700840       0.06899149
O        4.43308000      10.41479000      -9.91825000       0.21112866      -0.12114169      -0.06203149
Zn       1.56967000       0.37493000      -0.00603000       0.00324971       0.98371967      -1.40902452
Zn       4.70901000       0.37493000      -0.00622000      -0.00245096       0.98607228      -1.41011482
Zn       1.56967000       0.37493000      -5.24059000       0.00036264       0.98656405      -1.40725218
Zn       4.70901000       0.37493000      -5.24077000       0.00124395       0.98948865      -1.41045574
Zn       3.13933000       1.37281000      -2.62340000       0.00515658      -0.19397765       0.68337792
Zn       6.27867000       1.37281000      -2.62359000      -0.00033128      -0.18685642       0.68522731
Zn       3.13933000       1.37281000      -7.85796000       0.00521759      -0.18931571       0.69413698
Zn       6.27867000       1.37281000      -7.85814000      -0.00621578      -0.17255493       0.70378628
Zn       0.00000000       3.36856000      -0.00594000      -0.06166594      -0.39365679      -0.32654526
Zn       3.13934000       3.36856000      -0.00613000       0.05828412      -0.49802527      -0.31274319
Zn       0.00000000       3.36856000      -5.24050000      -0.05223943      -0.37918489      -0.32315441
Zn       3.13934000       3.36856000      -5.24068000       0.03763944      -0.40438446      -0.29617905
Zn       1.56967000       4.36645000      -2.62331000       0.03810204       0.65216249       0.54311976
Zn       4.70900000       4.36645000      -2.62350000       0.08566924       0.53378037       0.31746553
Zn       1.56967000       4.36645000      -7.85787000      -0.09014637       0.32994051       0.45640009
Zn       4.70900000       4.36645000      -7.85805000       0.05299948       0.52185085       0.36709605
Zn       1.62495000       6.24386000     -10.27721000      -0.95997375       1.04519801      -0.26726617
Zn       4.62339000       6.35018000     -10.29034000       1.31855255       0.24511826      -0.34493876
Zn       1.45814000       6.29416000      -4.92783000       0.47028662       0.81320255      -0.52117226
Zn       4.55092000       6.34891000      -5.09049000       0.48012082       0.28983466      -0.15714266
Zn       3.31095000       7.33198000      -2.50067000      -0.97115996       0.06690395      -0.01797760
Zn       0.06203000       7.39984000      -2.45396000       0.61081397      -0.68943908      -0.12814468
Zn       3.05948000       7.31643000      -7.65924000      -0.32037009       0.01385045       0.09669499
Zn       0.00038000       7.43111000      -7.57796000      -0.13881794      -0.33015846      -0.81281767
Zn       6.12277000       9.60316000     -10.39921000       0.22437904      -0.65971846       0.28366454
Zn       2.79062000       9.27732000     -10.21838000       0.68675855       0.58016766      -1.11075450
Zn       0.18156000       9.59231000      -5.05178000      -0.98051490      -0.69264696      -0.77119454
Zn       3.43372000       9.70939000      -5.16692000       0.31463174       0.16996164       1.94742644
Zn       1.55714000       9.95678000      -2.73241000       1.65624006       0.82266157      -1.17169795
Zn       4.70337000      10.09568000      -2.46093000      -0.85297774       0.11259263      -0.91874294
Zn       1.52712000      10.11962000      -7.91491000      -0.37521746      -0.17797164       0.43765279
Zn       4.55678000      10.16583000      -8.09114000       0.17357171      -0.40439041       0.39887583
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.20819022 magmom=0.000247 free_energy=-279.20889439 stress="-0.010444412558987705 0.0012211925230958907 7.442075265114243e-05 0.0012211925230958907 0.024024321120589408 -0.0002294400974447174 7.442075265114243e-05 -0.0002294400974447174 0.010292983704733884" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00165704       0.00286291       0.72482034
O        4.70901000       0.37493000      -1.99708000       0.00243738      -0.00378210       0.72669914
O        1.56967000       0.37493000      -7.23145000       0.00159025       0.02212036       0.72470684
O        4.70901000       0.37493000      -7.23163000      -0.00418644       0.01435159       0.72757299
O        3.13933000       1.37281000      -4.61426000      -0.00563351      -0.12377847       0.08845109
O        6.27867000       1.37281000      -4.61445000       0.00052274      -0.11674668       0.09461104
O        3.13933000       1.37281000      -9.84882000      -0.01757099      -0.14354258       0.11637477
O        6.27867000       1.37281000      -9.84900000       0.01668597      -0.13523788       0.11054634
O        0.00000000       3.36856000      -1.99680000      -0.01454551      -0.48352150       0.03368000
O        3.13934000       3.36856000      -1.99698000       0.02750913      -0.55333970       0.03683614
O        0.00000000       3.36856000      -7.23136000      -0.12077497      -0.43441555       0.02698660
O        3.13934000       3.36856000      -7.23154000      -0.00376283      -0.38532891       0.03055204
O        1.56967000       4.36645000      -4.61417000      -0.07413773       0.07631636       0.21912400
O        4.70900000       4.36645000      -4.61435000      -0.00348854       0.45603709       0.06682588
O        1.56967000       4.36645000      -9.84873000       0.01777962      -0.86912169       0.45186635
O        4.70900000       4.36645000      -9.84891000      -0.07618873       0.46539093       0.16258595
O        1.61593000       6.25149000      -1.88965000      -0.19287225       0.58997997      -0.09075060
O        4.70242000       6.26376000      -1.92464000       0.79241769      -0.02109901       0.12759735
O        1.41429000       6.23507000      -7.08989000       0.76179098       0.56050129       0.20197346
O        4.58816000       6.39731000      -7.14803000       0.52757835      -0.84924214       0.32673055
O        3.06546000       7.35640000      -4.43468000      -0.01720419       0.61517404      -0.31937975
O        6.22014000       7.48042000      -4.56519000      -0.38105320       0.26353562       0.53949581
O        3.06843000       7.34626000      -9.76541000      -0.27338221       0.58596532       0.72093671
O        6.24102000       7.31247000      -9.65619000       0.08410926       0.60648907      -0.29757619
O        0.03226000       9.19068000      -1.80035000       0.73306964       0.80439045      -0.35365190
O        3.21717000       9.33473000      -1.76295000      -1.69081312      -0.80748000      -0.15753549
O        6.20253000       9.44210000      -6.97489000      -1.04904919      -0.26030412      -2.07420597
O        3.11176000       9.37756000      -7.10394000       0.56196740      -0.10114001       0.55068298
O        1.82039000      10.55350000      -4.53215000      -1.02672981      -0.50315169       0.26767698
O        4.92421000      10.56756000      -4.32687000       1.32939505       0.02259653       0.61095900
O        1.44941000      10.49222000      -9.70908000      -0.46785414      -0.05362742       0.44014495
O        4.44753000      10.32745000      -9.97462000       0.14639660       0.45446689       0.97001909
Zn       1.56967000       0.37493000      -0.00603000       0.00131684       0.99632240      -1.40856725
Zn       4.70901000       0.37493000      -0.00622000      -0.00182777       1.00648467      -1.41075012
Zn       1.56967000       0.37493000      -5.24059000      -0.00196767       1.00090974      -1.39499833
Zn       4.70901000       0.37493000      -5.24077000       0.00231161       1.00123573      -1.39880856
Zn       3.13933000       1.37281000      -2.62340000       0.00280714      -0.14135798       0.70554618
Zn       6.27867000       1.37281000      -2.62359000      -0.00210445      -0.15422922       0.69827652
Zn       3.13933000       1.37281000      -7.85796000       0.00758434      -0.19435355       0.66909771
Zn       6.27867000       1.37281000      -7.85814000      -0.01147705      -0.17740254       0.67683635
Zn       0.00000000       3.36856000      -0.00594000      -0.17948281      -0.40048644      -0.30661154
Zn       3.13934000       3.36856000      -0.00613000       0.17355444      -0.42473784      -0.32129982
Zn       0.00000000       3.36856000      -5.24050000      -0.00976276      -0.38849189      -0.28545290
Zn       3.13934000       3.36856000      -5.24068000      -0.00504043      -0.39129136      -0.26099476
Zn       1.56967000       4.36645000      -2.62331000       0.05414854       0.36803848       0.36767943
Zn       4.70900000       4.36645000      -2.62350000      -0.01498799       0.15780300       0.21287660
Zn       1.56967000       4.36645000      -7.85787000      -0.05915591       0.31884334       0.43311526
Zn       4.70900000       4.36645000      -7.85805000      -0.01334230       0.53951437       0.12255362
Zn       1.54671000       6.20216000     -10.26291000      -0.49786118       1.30681728      -0.83455040
Zn       4.64413000       6.40771000     -10.40841000       0.54874177      -0.43949064       0.25837683
Zn       1.44161000       6.32036000      -4.93664000       0.39738792       0.04117048      -0.85394394
Zn       4.55833000       6.34338000      -5.13081000       0.60114520       0.02161564      -0.12805004
Zn       3.28563000       7.39865000      -2.50124000      -1.23748450      -0.29514104       0.10459389
Zn       0.02241000       7.37791000      -2.48689000       0.29312717      -1.30080857      -0.29642859
Zn       3.04205000       7.37199000      -7.62796000      -0.83690684      -0.20791273      -0.47533398
Zn       6.21287000       7.38224000      -7.67847000      -0.05668415      -0.21391668      -0.15395602
Zn       6.13331000       9.62040000     -10.36059000       0.65135541      -0.82487530       0.04173946
Zn       2.80499000       9.29288000     -10.26873000       0.61254008      -0.60569369      -0.46655318
Zn       0.18657000       9.54227000      -5.14775000       0.00145158       0.11445987       1.75498880
Zn       3.47146000       9.77242000      -5.06586000      -1.20858541      -0.95320626      -1.17076043
Zn       1.61424000       9.90438000      -2.78184000      -0.04367325       0.00443317       0.27717785
Zn       4.71645000      10.07433000      -2.49267000       0.87504361       0.57489041      -0.93820503
Zn       1.49047000      10.01654000      -7.86795000       0.03094689       0.39012134      -0.44114952
Zn       4.61720000      10.10784000      -8.11452000       0.34453624      -0.42458315       0.41819944
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-278.85145591 magmom=-4.82e-05 free_energy=-278.85211045 stress="-0.00998328756165058 -0.0005537656388700688 -0.0009162202162624393 -0.0005537656388700688 0.022670471350320683 0.0022455337028969833 -0.0009162202162624393 0.0022455337028969833 0.0025060239413524717" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00151564       0.00248962       0.72392747
O        4.70901000       0.37493000      -1.99708000       0.00015473       0.01216974       0.72349291
O        1.56967000       0.37493000      -7.23145000      -0.00074544       0.01504305       0.72965701
O        4.70901000       0.37493000      -7.23163000       0.00117327       0.01721074       0.72630076
O        3.13933000       1.37281000      -4.61426000      -0.00416034      -0.11952122       0.09494391
O        6.27867000       1.37281000      -4.61445000       0.00028237      -0.12010850       0.09587302
O        3.13933000       1.37281000      -9.84882000      -0.02412640      -0.13966544       0.11170124
O        6.27867000       1.37281000      -9.84900000       0.02175790      -0.15111371       0.11224836
O        0.00000000       3.36856000      -1.99680000       0.04694609      -0.49309914       0.03165965
O        3.13934000       3.36856000      -1.99698000      -0.07283595      -0.48753349       0.02374796
O        0.00000000       3.36856000      -7.23136000       0.05638845      -0.38203536       0.02536867
O        3.13934000       3.36856000      -7.23154000      -0.12722002      -0.40918269       0.03344859
O        1.56967000       4.36645000      -4.61417000      -0.16654474       0.43654464       0.02481961
O        4.70900000       4.36645000      -4.61435000       0.04343143       0.42541308       0.13195857
O        1.56967000       4.36645000      -9.84873000      -0.05722650      -0.24477926       0.23979199
O        4.70900000       4.36645000      -9.84891000      -0.02332590       0.50877794       0.04960988
O        1.52208000       6.29259000      -2.04443000       0.98598921      -0.11783771       0.97196274
O        4.71893000       6.19115000      -1.94164000      -0.45080880       1.17269885      -0.40195031
O        1.49769000       6.38316000      -7.16441000      -0.98864676      -0.97955587       0.83265965
O        4.61450000       6.27231000      -7.11379000      -0.06727814       0.12724192      -0.43489739
O        3.05082000       7.34000000      -4.48241000       0.39920855       0.79875651       0.18985225
O        6.15982000       7.59397000      -4.54590000       0.21917936      -0.83562222       0.11005697
O        2.97178000       7.35313000      -9.64989000       0.53041506       0.00351750      -0.88700956
O        6.18286000       7.33400000      -9.68703000       0.17354401       0.60986224      -0.80648741
O        0.08928000       9.20112000      -1.73226000      -0.11585491       0.13944049      -1.20317174
O        3.08751000       9.29603000      -1.77785000       1.52206599      -0.19150255      -0.37997220
O        6.10831000       9.41407000      -7.10514000       0.52450558      -0.93904123       1.05430058
O        3.20488000       9.28300000      -7.18914000      -0.75562719       0.88888729       1.69850188
O        1.71123000      10.54495000      -4.48839000       0.42765793      -0.20598308      -1.19563765
O        5.07144000      10.50694000      -4.27312000      -0.76207414       0.42894141      -1.29214693
O        1.39725000      10.41852000      -9.59974000       0.95850447       0.15512557      -0.55087809
O        4.48810000      10.32988000      -9.87024000      -0.42575971       0.26466395      -0.96607200
Zn       1.56967000       0.37493000      -0.00603000      -0.00073141       0.99535023      -1.40473296
Zn       4.70901000       0.37493000      -0.00622000       0.00189462       1.01192819      -1.40633528
Zn       1.56967000       0.37493000      -5.24059000      -0.00259505       0.99890008      -1.40077736
Zn       4.70901000       0.37493000      -5.24077000       0.00405103       1.00108032      -1.39928099
Zn       3.13933000       1.37281000      -2.62340000      -0.00145843      -0.15985490       0.70062338
Zn       6.27867000       1.37281000      -2.62359000       0.00228167      -0.16141697       0.69710280
Zn       3.13933000       1.37281000      -7.85796000       0.00061918      -0.18421806       0.67283283
Zn       6.27867000       1.37281000      -7.85814000      -0.00152562      -0.19116100       0.66857187
Zn       0.00000000       3.36856000      -0.00594000      -0.26345341      -0.44405981      -0.27352338
Zn       3.13934000       3.36856000      -0.00613000       0.25363949      -0.35960605      -0.27467148
Zn       0.00000000       3.36856000      -5.24050000      -0.03076126      -0.40213371      -0.26191842
Zn       3.13934000       3.36856000      -5.24068000       0.02119739      -0.37090785      -0.27494387
Zn       1.56967000       4.36645000      -2.62331000       0.06372159       0.15610625       0.22464059
Zn       4.70900000       4.36645000      -2.62350000      -0.05213901      -0.37465173      -0.02842688
Zn       1.56967000       4.36645000      -7.85787000       0.01515507       0.52107955       0.46478644
Zn       4.70900000       4.36645000      -7.85805000      -0.07035719       0.41525592      -0.00311354
Zn       1.43438000       6.23416000     -10.29407000       0.41723825       0.81327949      -0.62347379
Zn       4.69716000       6.44603000      -0.04845000      -0.94720665      -0.52718582       1.21140429
Zn       1.44475000       6.35605000      -4.99686000      -0.09839787       0.03935573      -0.75574351
Zn       4.60008000       6.34121000      -5.17935000       0.20711972       0.11685328       0.41670536
Zn       3.18596000       7.44787000      -2.49867000      -0.30641142      -1.45587432      -0.28856958
Zn       6.27395000       7.28873000      -2.53955000      -0.45685654       0.53634375      -0.30200190
Zn       2.98591000       7.41562000      -7.62036000       1.04121274      -0.60236558      -0.52391448
Zn       6.13768000       7.31465000      -7.79314000       0.05077100      -0.26626904       0.81810390
Zn       6.17628000       9.58877000     -10.31627000      -0.22354732      -0.73383444      -0.40250434
Zn       2.85552000       9.28335000     -10.34456000       0.12411673       0.12899422       1.11295991
Zn       0.18597000       9.48801000      -5.17446000       0.00783470      -0.21841248       0.18382671
Zn       3.45505000       9.79525000      -5.00445000      -0.68815691      -0.46181394      -1.14858044
Zn       1.67663000       9.85243000      -2.82165000      -1.67032800       0.19057186       0.76521774
Zn       4.76477000      10.07175000      -2.56232000       0.14341058      -0.77534116       1.76402548
Zn       1.46124000       9.92385000      -7.83503000       1.26221177       0.17862141       0.23757377
Zn       4.70037000      10.02265000      -8.11231000      -0.67303452       0.39518348       0.21647677
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.48213126 magmom=-0.0001247 free_energy=-279.48239117 stress="-0.009756188292271454 -0.0005989053376155718 -3.9624270617742874e-05 -0.0005989053376155718 0.02242444594657763 0.0003867413442162244 -3.9624270617742874e-05 0.0003867413442162244 0.008819104652110525" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00505925       0.03033166       0.72410481
O        4.70901000       0.37493000      -1.99708000       0.00494972       0.02740777       0.72598431
O        1.56967000       0.37493000      -7.23145000      -0.00128558       0.01050648       0.72645700
O        4.70901000       0.37493000      -7.23163000      -0.00111277       0.03010712       0.72345644
O        3.13933000       1.37281000      -4.61426000      -0.00093411      -0.11425423       0.11378183
O        6.27867000       1.37281000      -4.61445000      -0.00303771      -0.12222917       0.11942766
O        3.13933000       1.37281000      -9.84882000      -0.01888148      -0.11720017       0.09470535
O        6.27867000       1.37281000      -9.84900000       0.01250570      -0.12305815       0.09106274
O        0.00000000       3.36856000      -1.99680000      -0.00210953      -0.28931598       0.04127305
O        3.13934000       3.36856000      -1.99698000      -0.01313589      -0.37577309       0.04797126
O        0.00000000       3.36856000      -7.23136000       0.06513620      -0.44914972       0.00739933
O        3.13934000       3.36856000      -7.23154000      -0.16790557      -0.47031495       0.00792951
O        1.56967000       4.36645000      -4.61417000      -0.11911439       0.61557598       0.12002512
O        4.70900000       4.36645000      -4.61435000       0.03352537       0.47651269       0.15031066
O        1.56967000       4.36645000      -9.84873000      -0.22028344       0.58992498       0.12148994
O        4.70900000       4.36645000      -9.84891000       0.06970153       0.75479247      -0.18148794
O        1.58823000       6.32104000      -1.99556000      -0.76711031      -0.68093839       0.82277798
O        4.65126000       6.33012000      -2.03172000      -0.27736626      -0.66396729       0.33657701
O        1.42245000       6.35900000      -7.08301000      -0.02524272      -0.36551648      -0.65014025
O        4.62718000       6.16684000      -7.15587000      -0.69848565       1.03656043      -0.13690765
O        3.10763000       7.48747000      -4.51350000      -0.19538207      -0.39598989      -0.28014283
O        6.14138000       7.53537000      -4.50592000       0.48933185      -0.75750771      -0.65348197
O        2.97880000       7.36800000      -9.68779000       0.33723861      -0.33751232      -0.25305336
O        6.15929000       7.50166000      -9.86613000       0.02718755      -0.14123743       0.62802553
O        0.14063000       9.25222000      -1.88631000      -0.22291679      -0.55999730       0.94068102
O        3.21491000       9.22254000      -1.86868000       0.13368305       0.70235280       0.25192990
O        6.12140000       9.15883000      -7.10501000       0.29253022      -0.33587273       0.00405906
O        3.17761000       9.34607000      -6.93799000       0.14628108      -0.19383511      -1.03395689
O        1.67249000      10.47542000      -4.63931000       0.23701687      -0.05404594       0.89941262
O        5.07691000      10.53216000      -4.40643000      -1.22084238      -0.17545070       0.44791944
O        1.51110000      10.36224000      -9.58711000      -0.25326386      -0.15991464      -0.14447217
O        4.47302000      10.39048000      -9.90197000       0.80404776      -0.36876473       0.25254889
Zn       1.56967000       0.37493000      -0.00603000      -0.00357429       0.98522053      -1.39315011
Zn       4.70901000       0.37493000      -0.00622000       0.00327257       0.99783234      -1.39636146
Zn       1.56967000       0.37493000      -5.24059000      -0.00106304       0.99151619      -1.41001839
Zn       4.70901000       0.37493000      -5.24077000       0.00062994       0.99134100      -1.40603608
Zn       3.13933000       1.37281000      -2.62340000       0.00037736      -0.20078198       0.67079684
Zn       6.27867000       1.37281000      -2.62359000      -0.00072638      -0.23286428       0.65886440
Zn       3.13933000       1.37281000      -7.85796000      -0.00542699      -0.17710129       0.69734294
Zn       6.27867000       1.37281000      -7.85814000       0.00210405      -0.17821419       0.69152641
Zn       0.00000000       3.36856000      -0.00594000      -0.18538634      -0.48784524      -0.19650803
Zn       3.13934000       3.36856000      -0.00613000       0.16918085      -0.33273298      -0.24679797
Zn       0.00000000       3.36856000      -5.24050000       0.00478385      -0.38313941      -0.27034564
Zn       3.13934000       3.36856000      -5.24068000      -0.01155778      -0.34188474      -0.26989525
Zn       1.56967000       4.36645000      -2.62331000       0.11843328       0.23442570       0.08869617
Zn       4.70900000       4.36645000      -2.62350000      -0.12096867       0.12793036       0.04406988
Zn       1.56967000       4.36645000      -7.85787000       0.01757965       0.41368179       0.41107552
Zn       4.70900000       4.36645000      -7.85805000      -0.07459801      -0.34187132      -0.18162878
Zn       1.33869000       6.31634000     -10.36778000       1.27365281      -0.13959091      -0.40515828
Zn       4.70171000       6.45455000      -0.10127000      -1.31973937      -0.65966903       0.83620059
Zn       1.44872000       6.39855000      -5.10419000       0.53880145       0.18490720       0.21448041
Zn       4.65690000       6.34673000      -5.20879000      -0.43901853       0.30097222       0.63052511
Zn       3.05923000       7.41967000      -2.51464000       0.49713321      -0.76882462      -0.97813544
Zn       6.22938000       7.21351000      -2.61189000       0.53486721       0.78954536       0.21956975
Zn       2.97214000       7.42936000      -7.64153000       0.56933736      -0.50577005      -0.12264710
Zn       6.06099000       7.22767000      -7.87805000       0.57317873       0.09540246       0.24042999
Zn       6.21642000       9.51421000     -10.29168000      -0.16710148       0.24517898      -0.91322944
Zn       2.92065000       9.27611000     -10.37451000       0.21698205       0.19203277       0.28594835
Zn       0.18460000       9.41592000      -5.17650000      -0.54653308      -0.17475053       0.15608441
Zn       3.39406000       9.78670000      -5.00900000       0.55350806      -0.40510023      -0.39269631
Zn       1.65922000       9.81085000      -2.83183000      -0.14053497       0.86169396      -0.74521796
Zn       4.83148000      10.03551000      -2.56762000      -0.05889491       0.20172547      -0.68004416
Zn       1.49422000       9.83659000      -7.79049000       0.78131088       0.38671584      -0.00357575
Zn       4.74449000       9.95281000      -8.10519000      -1.21967522       0.30779238       0.10016795
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-278.99397914 magmom=0.000179 free_energy=-278.99482194 stress="-0.011062859325178339 0.00017830732036106865 0.0008073287571467227 0.00017830732036106865 0.021296639731868447 -0.0012966376571908096 0.0008073287571467227 -0.0012966376571908096 0.007359800141205506" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00678824       0.03758812       0.71613765
O        4.70901000       0.37493000      -1.99708000       0.00479819       0.02827291       0.71894089
O        1.56967000       0.37493000      -7.23145000      -0.00531528       0.01528521       0.72866637
O        4.70901000       0.37493000      -7.23163000       0.00034757       0.01183061       0.72930005
O        3.13933000       1.37281000      -4.61426000       0.00386986      -0.12305080       0.11304969
O        6.27867000       1.37281000      -4.61445000      -0.00501851      -0.13646372       0.11713202
O        3.13933000       1.37281000      -9.84882000      -0.00494378      -0.14783210       0.09387045
O        6.27867000       1.37281000      -9.84900000      -0.00159554      -0.15139909       0.09151041
O        0.00000000       3.36856000      -1.99680000      -0.10192432      -0.27643798      -0.00828975
O        3.13934000       3.36856000      -1.99698000       0.02516959      -0.39813889       0.00851655
O        0.00000000       3.36856000      -7.23136000      -0.15200501      -0.46269280       0.04390338
O        3.13934000       3.36856000      -7.23154000      -0.07082311      -0.49251216       0.04150940
O        1.56967000       4.36645000      -4.61417000      -0.00647035       0.74102517       0.19676712
O        4.70900000       4.36645000      -4.61435000       0.00209728       0.66852944       0.02450617
O        1.56967000       4.36645000      -9.84873000      -0.26371044       0.64365295       0.09477815
O        4.70900000       4.36645000      -9.84891000       0.10384287       0.82395610      -0.18283988
O        1.53955000       6.22936000      -1.82058000      -0.48377343       0.23693756      -1.88548630
O        4.55365000       6.35388000      -2.06171000       0.62298899      -0.70663609       0.22570494
O        1.32705000       6.24251000      -7.12858000       0.82540785       0.34160708      -0.87440182
O        4.49711000       6.25338000      -7.22150000      -0.16577464      -0.17343968       0.50255713
O        3.12589000       7.55439000      -4.58157000      -0.33663916      -0.71711441       0.08411619
O        6.22017000       7.34662000      -4.57336000      -0.12104393       0.79016918       0.28512700
O        3.05100000       7.32679000      -9.78112000      -0.38388631       0.16940710       0.51910599
O        6.14089000       7.58609000      -9.91858000      -0.21111489      -1.69757837       0.79298648
O        0.15727000       9.19027000      -1.88142000       0.19803617      -0.52746557       0.33248778
O        3.34237000       9.24607000      -1.89620000      -1.76126482      -0.22567596       0.05329366
O        6.24164000       8.86714000      -7.06171000      -0.54218411       1.81502913      -0.62115962
O        3.17433000       9.37732000      -6.91162000       1.09240490      -0.65209520      -1.39077222
O        1.65429000      10.40703000      -4.63364000      -0.67994076       0.25826229       0.31442583
O        4.89109000      10.53548000      -4.46290000       1.62363480      -0.22895621       0.74796940
O        1.57978000      10.28855000      -9.60274000      -0.54558529      -0.13683358       0.54865113
O        4.59726000      10.38438000      -9.90596000       0.14699783      -0.24113406       0.62562350
Zn       1.56967000       0.37493000      -0.00603000      -0.00424211       1.00343676      -1.38560482
Zn       4.70901000       0.37493000      -0.00622000       0.00282205       1.00469496      -1.38808682
Zn       1.56967000       0.37493000      -5.24059000       0.00204267       0.99949614      -1.40850857
Zn       4.70901000       0.37493000      -5.24077000      -0.00376542       0.99486127      -1.40909585
Zn       3.13933000       1.37281000      -2.62340000       0.00100766      -0.19283965       0.67082722
Zn       6.27867000       1.37281000      -2.62359000      -0.00446754      -0.23032194       0.66080388
Zn       3.13933000       1.37281000      -7.85796000      -0.00225019      -0.15846464       0.68763944
Zn       6.27867000       1.37281000      -7.85814000      -0.00574159      -0.17060020       0.67715324
Zn       0.00000000       3.36856000      -0.00594000      -0.01006371      -0.40770176      -0.14284111
Zn       3.13934000       3.36856000      -0.00613000      -0.01073728      -0.27485248      -0.20220122
Zn       0.00000000       3.36856000      -5.24050000       0.06451253      -0.37651079      -0.27582501
Zn       3.13934000       3.36856000      -5.24068000      -0.06796338      -0.35500775      -0.27700652
Zn       1.56967000       4.36645000      -2.62331000       0.09282998      -0.06603462       0.01202857
Zn       4.70900000       4.36645000      -2.62350000      -0.13972372       0.10798760       0.07765671
Zn       1.56967000       4.36645000      -7.85787000       0.07263870       0.18033420       0.11360124
Zn       4.70900000       4.36645000      -7.85805000      -0.13803131      -0.13665786      -0.04857001
Zn       1.31330000       6.38957000     -10.44973000       1.04554413      -0.38471445       1.48241834
Zn       4.63936000       6.42785000      -0.10407000      -0.52176398      -0.55222454       0.55030089
Zn       1.48293000       6.44238000      -5.19782000       1.32197661      -0.76691247      -0.00141140
Zn       4.68541000       6.36288000      -5.20682000      -0.98797475      -0.31983880      -0.04920285
Zn       2.96043000       7.35291000      -2.57822000       0.36554491       0.09051847      -0.54726424
Zn       6.20647000       7.18331000      -2.66641000       0.29460838       0.28869718       0.87546790
Zn       2.99209000       7.41331000      -7.67255000      -0.45742345      -0.61976218      -0.42488248
Zn       6.01985000       7.14747000      -7.94456000       0.74389770      -0.19544741      -0.24191437
Zn       6.24645000       9.46008000     -10.31560000       0.39521003       0.92959546      -0.65846364
Zn       2.99644000       9.27827000     -10.38562000       0.51066557       0.10750336      -0.18770824
Zn       0.15410000       9.34189000      -5.17055000      -1.03780634       0.28108443       0.21453554
Zn       3.35882000       9.75204000      -5.03217000      -0.20622604      -0.95350791      -0.23861725
Zn       1.62874000       9.81394000      -2.87077000       0.76350460       0.31454582       0.53643381
Zn       4.89437000      10.01087000      -2.59980000      -0.01704532       0.53716383      -1.02673858
Zn       1.56219000       9.77305000      -7.75083000      -0.74627047       0.50429580      -1.03427870
Zn       4.71849000       9.90517000      -8.09615000      -0.11510295      -0.26891204       0.60166712
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.42012615 magmom=0.0001613 free_energy=-279.42216073 stress="-0.011961359522541848 0.0014213992330401632 0.0009250665817729551 0.0014213992330401632 0.019360221143728727 0.0009487443520683784 0.0009250665817729551 0.0009487443520683784 0.0021981409192211826" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00275588       0.01345632       0.71677013
O        4.70901000       0.37493000      -1.99708000      -0.00088684       0.00781500       0.71759534
O        1.56967000       0.37493000      -7.23145000      -0.01033303       0.01568140       0.73067558
O        4.70901000       0.37493000      -7.23163000       0.00632251       0.00646377       0.73181430
O        3.13933000       1.37281000      -4.61426000       0.00569447      -0.13562933       0.10394104
O        6.27867000       1.37281000      -4.61445000      -0.00419904      -0.13930458       0.09715250
O        3.13933000       1.37281000      -9.84882000       0.00318399      -0.18170495       0.10569446
O        6.27867000       1.37281000      -9.84900000      -0.00795926      -0.18070758       0.11417812
O        0.00000000       3.36856000      -1.99680000      -0.11499488      -0.49101746      -0.01935939
O        3.13934000       3.36856000      -1.99698000      -0.05179099      -0.46647787      -0.01057506
O        0.00000000       3.36856000      -7.23136000      -0.18020451      -0.38600011       0.05223639
O        3.13934000       3.36856000      -7.23154000      -0.04156217      -0.50774981       0.04922818
O        1.56967000       4.36645000      -4.61417000       0.06259677       0.82849353      -0.11599781
O        4.70900000       4.36645000      -4.61435000      -0.01436402       0.66276561      -0.04963850
O        1.56967000       4.36645000      -9.84873000      -0.15874301       0.60981849      -0.13522906
O        4.70900000       4.36645000      -9.84891000      -0.02982753       0.63805345      -0.00120601
O        1.38781000       6.18929000      -1.96656000       0.99948106       0.53974300       0.28189046
O        4.56601000       6.24324000      -2.04185000      -0.34305270       0.71593815      -0.11643455
O        1.40290000       6.22624000      -7.33123000       0.03707059       0.75377581       0.90879093
O        4.39781000       6.28892000      -7.16863000       1.52943559      -0.89019752       0.23521137
O        3.08119000       7.48111000      -4.63006000       0.32337083       0.35490350       0.24991374
O        6.27005000       7.31989000      -4.60073000      -0.32447457       0.46871639      -0.01813943
O        3.03541000       7.32474000      -9.77162000      -0.44076114       0.36848503      -0.09756170
O        6.08441000       7.36672000      -9.83021000      -0.00497110       0.42411103      -1.05956921
O        0.18599000       9.03360000      -1.81355000      -0.62753095       0.56456193      -0.78713253
O        3.15491000       9.24555000      -1.92000000       1.07947833      -0.19002646      -0.07066399
O        6.23831000       8.94860000      -7.14615000      -0.16894339       0.51835670       0.45091625
O        3.32076000       9.26349000      -7.12246000      -1.91316462      -0.54431685       2.34396093
O        1.53840000      10.40613000      -4.59081000       0.88032897       0.02915898      -0.88212144
O        4.96193000      10.47725000      -4.40682000      -0.66161540      -0.08331389      -1.16548786
O        1.55175000      10.19229000      -9.53779000       0.64474242       0.11370779      -0.91681934
O        4.73602000      10.33530000      -9.80817000      -0.92090712       0.16319042      -0.87161161
Zn       1.56967000       0.37493000      -0.00603000       0.00042491       1.01617522      -1.39057154
Zn       4.70901000       0.37493000      -0.00622000       0.00004174       1.01138221      -1.39004364
Zn       1.56967000       0.37493000      -5.24059000       0.00453892       1.00802276      -1.39665895
Zn       4.70901000       0.37493000      -5.24077000      -0.00474992       1.00287919      -1.39817173
Zn       3.13933000       1.37281000      -2.62340000      -0.00190719      -0.16320187       0.68815045
Zn       6.27867000       1.37281000      -2.62359000      -0.00291797      -0.16267271       0.69278022
Zn       3.13933000       1.37281000      -7.85796000      -0.00167726      -0.14886978       0.67138926
Zn       6.27867000       1.37281000      -7.85814000      -0.00499712      -0.19483093       0.65336179
Zn       0.00000000       3.36856000      -0.00594000       0.07652373      -0.33900891      -0.20401599
Zn       3.13934000       3.36856000      -0.00613000      -0.09721960      -0.30912471      -0.19565314
Zn       0.00000000       3.36856000      -5.24050000       0.06064045      -0.37150095      -0.22691957
Zn       3.13934000       3.36856000      -5.24068000      -0.06141408      -0.39386185      -0.26689053
Zn       1.56967000       4.36645000      -2.62331000       0.07323934      -0.60099487      -0.11344301
Zn       4.70900000       4.36645000      -2.62350000      -0.02892642      -0.35309850       0.01072393
Zn       1.56967000       4.36645000      -7.85787000       0.18449883      -0.42144932      -0.18823262
Zn       4.70900000       4.36645000      -7.85805000      -0.22557708       0.00349438       0.03028027
Zn       1.35355000       6.43090000     -10.46186000       0.92763013      -0.94867037       0.27619227
Zn       4.55031000       6.36935000      -0.07664000      -0.12708502      -0.76024800       0.14062380
Zn       1.57766000       6.44035000      -5.28494000      -0.10129252      -1.23859310      -0.55103582
Zn       4.66214000       6.36137000      -5.20456000      -0.23548471      -0.51551291       0.02293711
Zn       2.89652000       7.29224000      -2.66546000       0.81610231      -0.26433597       0.33734186
Zn       6.19995000       7.17378000      -2.67101000      -0.77444211       0.26306154       0.35437441
Zn       2.98132000       7.36859000      -7.72802000      -0.69040008      -0.19884626      -0.82502653
Zn       6.02036000       7.06761000      -8.00486000       0.14697720       0.07680793       1.58753411
Zn       0.01522000       9.44833000     -10.37145000       0.34178411      -0.44725558      -0.02274162
Zn       3.09001000       9.28822000     -10.40150000       0.08128082       0.44810263       0.27590920
Zn       0.07214000       9.28417000      -5.15693000      -0.35523941      -0.21577271      -0.69536827
Zn       3.32403000       9.67401000      -5.06496000      -0.29460629      -0.32692601      -0.54818941
Zn       1.63747000       9.83369000      -2.87396000      -0.29284293       0.12925876       0.94960901
Zn       4.94624000      10.00661000      -2.66893000      -0.51061911      -0.97645226       1.60393514
Zn       1.59158000       9.74064000      -7.76112000      -0.50752873       0.17929899       0.05766543
Zn       4.69941000       9.85303000      -8.06257000       2.05658170       0.61199405      -0.51226811
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.54684994 magmom=0.0004675 free_energy=-279.54720791 stress="-0.013892598694197598 0.00011092818837367472 -0.0005045692088531068 0.00011092818837367472 0.016302420320525004 -0.0009030303658266939 -0.0005045692088531068 -0.0009030303658266939 0.005097579276822762" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00430186       0.01422814       0.72802333
O        4.70901000       0.37493000      -1.99708000       0.00176219       0.01265727       0.72803707
O        1.56967000       0.37493000      -7.23145000      -0.00515159       0.01634928       0.72469933
O        4.70901000       0.37493000      -7.23163000       0.00253053       0.03785933       0.72106542
O        3.13933000       1.37281000      -4.61426000       0.00534198      -0.14115122       0.09834892
O        6.27867000       1.37281000      -4.61445000      -0.00332440      -0.13582953       0.09636030
O        3.13933000       1.37281000      -9.84882000       0.00279587      -0.14522687       0.11150203
O        6.27867000       1.37281000      -9.84900000      -0.01186872      -0.11417191       0.11374747
O        0.00000000       3.36856000      -1.99680000      -0.08570385      -0.46069083       0.03538008
O        3.13934000       3.36856000      -1.99698000      -0.08004824      -0.48317419       0.05044503
O        0.00000000       3.36856000      -7.23136000       0.02113637      -0.35921287      -0.01091031
O        3.13934000       3.36856000      -7.23154000      -0.13889724      -0.43467584       0.00066255
O        1.56967000       4.36645000      -4.61417000       0.10067345       0.73091606      -0.35106024
O        4.70900000       4.36645000      -4.61435000      -0.03173716       0.36071181       0.07070773
O        1.56967000       4.36645000      -9.84873000      -0.04477719       0.64626429      -0.08128033
O        4.70900000       4.36645000      -9.84891000      -0.20286397       0.28789895       0.07889996
O        1.43421000       6.23872000      -2.09169000      -0.09018375      -0.35979126       1.48201138
O        4.52388000       6.25890000      -2.03920000      -0.08543055       0.14329701       0.09095978
O        1.46852000       6.31957000      -7.34872000      -0.93624033      -1.00208823       0.71285520
O        4.57148000       6.16374000      -7.09974000      -0.61862382       0.54796792      -0.87680825
O        3.09414000       7.45661000      -4.63071000       0.14544924      -0.03746568      -0.20167959
O        6.25258000       7.37656000      -4.61897000       0.23964363      -1.02165010      -0.09915797
O        2.94751000       7.39174000      -9.77581000       0.78135861      -0.23170226      -0.28214251
O        6.03505000       7.20960000      -9.90863000       0.40866474       0.82313661       0.20241406
O        0.10187000       9.00053000      -1.88818000       0.47055148       0.68984357       0.17231707
O        3.17110000       9.19866000      -1.95094000       0.72442420      -0.04627191      -0.03283010
O        6.20049000       9.15368000      -7.14277000       0.41674655      -0.95769987       0.31125778
O        3.21242000       9.07661000      -6.97012000       0.35308486       0.49719497      -1.36178649
O        1.58101000      10.39789000      -4.69096000      -0.21961129      -0.61675687       0.83964509
O        4.92007000      10.40604000      -4.51188000      -0.91025616       0.08601587       0.59167549
O        1.63302000      10.12030000      -9.62618000      -0.21442095       0.24129278       0.19176907
O        4.70413000      10.31036000      -9.85887000       0.58302764      -0.03197997       0.26027644
Zn       1.56967000       0.37493000      -0.00603000       0.00536410       0.99701920      -1.40658425
Zn       4.70901000       0.37493000      -0.00622000      -0.00501156       0.99309811      -1.40700638
Zn       1.56967000       0.37493000      -5.24059000       0.00424183       0.99949947      -1.39565729
Zn       4.70901000       0.37493000      -5.24077000      -0.00475438       0.99758007      -1.39105944
Zn       3.13933000       1.37281000      -2.62340000      -0.00207658      -0.17356468       0.68622358
Zn       6.27867000       1.37281000      -2.62359000      -0.00274127      -0.18418979       0.68590676
Zn       3.13933000       1.37281000      -7.85796000      -0.01102296      -0.19649167       0.67461065
Zn       6.27867000       1.37281000      -7.85814000       0.00753804      -0.22047813       0.66991901
Zn       0.00000000       3.36856000      -0.00594000       0.07966780      -0.38935757      -0.27302925
Zn       3.13934000       3.36856000      -0.00613000      -0.10445125      -0.48956938      -0.25762663
Zn       0.00000000       3.36856000      -5.24050000       0.01429474      -0.35458087      -0.19279305
Zn       3.13934000       3.36856000      -5.24068000      -0.01563033      -0.44660086      -0.19919783
Zn       1.56967000       4.36645000      -2.62331000       0.02732543      -0.39343157      -0.07099988
Zn       4.70900000       4.36645000      -2.62350000      -0.03003138      -0.12098193       0.00809058
Zn       1.56967000       4.36645000      -7.85787000       0.07427310      -0.26984205      -0.10439364
Zn       4.70900000       4.36645000      -7.85805000      -0.11431665      -0.52482908      -0.01929174
Zn       1.43979000       6.41957000     -10.44993000      -0.27469377      -1.04498007      -0.61927080
Zn       4.45390000       6.27276000      -0.04280000      -0.10371737      -0.22338381      -0.27053624
Zn       1.66786000       6.37383000      -5.39249000      -1.00348818      -0.34013617       0.82733588
Zn       4.62533000       6.33346000      -5.19553000       0.44808980      -0.13696512       0.71598945
Zn       2.88306000       7.22527000      -2.73428000       1.35432183       0.66345741       0.36503127
Zn       6.15257000       7.17865000      -2.65560000      -0.64684094      -0.10102063      -0.17932878
Zn       2.95014000       7.31401000      -7.82240000       1.71458054       0.10030310      -0.11507575
Zn       6.03311000       6.99768000      -7.99263000       0.27830340       0.90273562       0.22608004
Zn       0.07684000       9.41918000     -10.42882000      -0.40171974      -0.32811563       0.22409276
Zn       3.18528000       9.31915000     -10.40928000      -0.29696183      -0.09711819      -0.62947874
Zn       6.25572000       9.22354000      -5.17832000       0.79156060       0.63527223      -0.17448968
Zn       3.27256000       9.57722000      -5.12238000       0.04943112       0.06189728       0.64551059
Zn       1.63293000       9.86370000      -2.83671000      -0.11538162       0.32399685      -0.81265398
Zn       4.96479000       9.95930000      -2.67436000      -1.46586533      -0.07654153      -0.43692761
Zn       1.58980000       9.72426000      -7.77949000       0.16374665       0.47252911      -0.44160519
Zn       4.75605000       9.82539000      -8.04390000      -0.98778408       0.40869581      -0.44718923
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.43747041 magmom=0.0003684 free_energy=-279.43756665 stress="-0.013813805346222664 0.00016809345892559912 -0.000431047901357568 0.00016809345892559912 0.015557866677366512 -0.0008602557995833165 -0.000431047901357568 -0.0008602557995833165 0.0022715164188220316" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00518732       0.02671628       0.72855496
O        4.70901000       0.37493000      -1.99708000       0.00392562       0.01828442       0.73030228
O        1.56967000       0.37493000      -7.23145000      -0.00046666       0.01657669       0.72401549
O        4.70901000       0.37493000      -7.23163000      -0.00247990       0.03391246       0.72164710
O        3.13933000       1.37281000      -4.61426000       0.00769462      -0.13443693       0.10584707
O        6.27867000       1.37281000      -4.61445000      -0.00432008      -0.11248758       0.10896296
O        3.13933000       1.37281000      -9.84882000       0.00575253      -0.12110342       0.10358899
O        6.27867000       1.37281000      -9.84900000      -0.01419807      -0.08616890       0.09956870
O        0.00000000       3.36856000      -1.99680000      -0.13739620      -0.39401985       0.03185621
O        3.13934000       3.36856000      -1.99698000      -0.00730623      -0.48311775       0.06392644
O        0.00000000       3.36856000      -7.23136000      -0.02172010      -0.51043188      -0.00613197
O        3.13934000       3.36856000      -7.23154000      -0.12916343      -0.48980144       0.00741152
O        1.56967000       4.36645000      -4.61417000       0.17648083       0.48102532      -0.13388713
O        4.70900000       4.36645000      -4.61435000      -0.07209977       0.09920659       0.15008346
O        1.56967000       4.36645000      -9.84873000       0.05741834       0.34811798       0.09172607
O        4.70900000       4.36645000      -9.84891000      -0.15604041      -0.23070141       0.11402893
O        1.48564000       6.23375000      -1.91871000      -0.54274076       0.10789057      -0.91208670
O        4.47406000       6.30200000      -2.01491000       0.58504308      -0.83890234       0.09027081
O        1.39538000       6.24728000      -7.25613000       0.73949862      -0.14169178      -1.30091016
O        4.60655000       6.14513000      -7.17306000      -1.37253997       0.64254765       0.34757894
O        3.13351000       7.42741000      -4.66727000      -0.46714047      -0.31505855      -0.15431356
O        0.00228000       7.24621000      -4.64999000       0.17022042      -0.05530837       0.40133859
O        3.00841000       7.41230000      -9.83527000       0.23506527      -0.35085807       0.02133554
O        6.06631000       7.22997000      -9.97305000       0.15355955       0.14427322       0.81558136
O        0.12693000       9.10277000      -1.93992000       0.52395502      -0.22655871       0.16640891
O        3.32848000       9.13848000      -1.97989000      -1.54790036       0.02649270       0.08676713
O        6.23341000       9.16602000      -7.09298000      -0.10637617      -0.71062614      -0.69985943
O        3.13513000       8.98423000      -7.04211000       1.14251800       0.77000046      -0.71953539
O        1.57533000      10.27316000      -4.64119000      -0.88486764      -0.07210770      -0.11920762
O        4.72128000      10.35517000      -4.52652000       1.19439091       0.07070778       0.36500310
O        1.67836000      10.10958000      -9.69334000      -0.19020258       0.22437744       0.48889498
O        4.78577000      10.29858000      -9.87034000       0.40946816       0.10359660       0.52893734
Zn       1.56967000       0.37493000      -0.00603000       0.00733157       0.98879695      -1.40486629
Zn       4.70901000       0.37493000      -0.00622000      -0.00606730       0.98300500      -1.40695621
Zn       1.56967000       0.37493000      -5.24059000       0.00476626       0.99223086      -1.40598273
Zn       4.70901000       0.37493000      -5.24077000      -0.00481860       0.98925746      -1.40137092
Zn       3.13933000       1.37281000      -2.62340000       0.00175159      -0.19124001       0.68067540
Zn       6.27867000       1.37281000      -2.62359000      -0.00564945      -0.20924123       0.67760216
Zn       3.13933000       1.37281000      -7.85796000      -0.01088189      -0.19847237       0.69079360
Zn       6.27867000       1.37281000      -7.85814000       0.00706549      -0.19083066       0.69978317
Zn       0.00000000       3.36856000      -0.00594000       0.12183277      -0.41664230      -0.28793938
Zn       3.13934000       3.36856000      -0.00613000      -0.17260369      -0.65129961      -0.27398490
Zn       0.00000000       3.36856000      -5.24050000       0.02831541      -0.38624140      -0.25412642
Zn       3.13934000       3.36856000      -5.24068000      -0.02582697      -0.53384633      -0.21740999
Zn       1.56967000       4.36645000      -2.62331000      -0.02244563       0.08070974       0.03807845
Zn       4.70900000       4.36645000      -2.62350000      -0.04371268       0.06832499       0.09372130
Zn       1.56967000       4.36645000      -7.85787000       0.03589786      -0.47696662      -0.14048521
Zn       4.70900000       4.36645000      -7.85805000      -0.03307202      -0.84311461      -0.00737240
Zn       1.51265000       6.35016000     -10.46761000      -0.95856890      -0.27268815       0.25319311
Zn       4.35993000       6.16595000      -0.02343000       1.14579361       0.79522859      -0.27604249
Zn       1.70345000       6.28414000      -5.44684000      -0.68445914       0.18987765       2.28172066
Zn       4.61407000       6.29393000      -5.15604000       0.74110014      -0.20338706      -0.37512777
Zn       2.93729000       7.19228000      -2.78050000      -0.09559412       0.70501421       0.61670426
Zn       6.07310000       7.18165000      -2.64747000       0.89489547      -0.05716633       0.05591479
Zn       2.99654000       7.25474000      -7.92202000       0.48548574      -0.61525465       0.51168174
Zn       6.06396000       6.98258000      -7.96465000       0.39039676       1.44932731      -1.08450278
Zn       0.11925000       9.36806000      -0.00340000      -0.30446005      -0.49970317       0.43387519
Zn       3.26229000       9.34513000     -10.45070000      -0.41875653      -0.13378263      -0.61371994
Zn       6.19870000       9.19452000      -5.20428000       0.38752196       0.56073972       1.02855106
Zn       3.22004000       9.47795000      -5.15185000      -0.44959610      -0.50322711      -0.16833189
Zn       1.62390000       9.90807000      -2.83543000       0.90407263      -0.33971338       0.29072584
Zn       4.90143000       9.90610000      -2.69625000      -0.67684695       0.49787995      -0.88135206
Zn       1.59294000       9.73340000      -7.82193000      -0.15981140       0.53540935      -0.96980468
Zn       4.77666000       9.82154000      -8.05160000      -0.82590067       0.04667045      -0.23134957
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.12464566 magmom=0.0006721 free_energy=-279.1251848 stress="-0.01214760734698645 0.0013559283550868802 0.00026848141111010277 0.0013559283550868802 0.012215826448788984 0.0011393675867573865 0.00026848141111010277 0.0011393675867573865 -0.00022812179709469398" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00173858       0.01978985       0.73192561
O        4.70901000       0.37493000      -1.99708000      -0.00316216       0.02432415       0.73252730
O        1.56967000       0.37493000      -7.23145000      -0.01056398       0.02264322       0.72059582
O        4.70901000       0.37493000      -7.23163000       0.00365767       0.01128596       0.72250593
O        3.13933000       1.37281000      -4.61426000       0.00567097      -0.13626713       0.11603691
O        6.27867000       1.37281000      -4.61445000      -0.00307027      -0.08162454       0.10643495
O        3.13933000       1.37281000      -9.84882000       0.00751484      -0.10047679       0.09212382
O        6.27867000       1.37281000      -9.84900000      -0.01474707      -0.07118013       0.10138543
O        0.00000000       3.36856000      -1.99680000      -0.12087948      -0.50651921       0.03604459
O        3.13934000       3.36856000      -1.99698000      -0.05153512      -0.50056712       0.06681062
O        0.00000000       3.36856000      -7.23136000      -0.19214914      -0.52471555      -0.00160974
O        3.13934000       3.36856000      -7.23154000      -0.04745966      -0.63962997       0.01262476
O        1.56967000       4.36645000      -4.61417000       0.19015320      -0.10600695       0.02573032
O        4.70900000       4.36645000      -4.61435000      -0.10306877      -0.38518236       0.18568018
O        1.56967000       4.36645000      -9.84873000       0.09620371      -0.11320486      -0.02419624
O        4.70900000       4.36645000      -9.84891000       0.06056289      -0.75476151       0.32868237
O        1.41399000       6.24070000      -1.91969000       0.44899186       0.16282444      -1.12759486
O        4.52615000       6.19328000      -1.97852000      -0.26725736       0.35932140      -0.25879783
O        1.44511000       6.15265000      -7.35628000       0.23682506       1.29559734       0.61605201
O        4.41409000       6.24259000      -7.19233000       2.29235202      -1.25355375       0.76908987
O        3.08951000       7.34023000      -4.73267000       0.24240150       0.32871840       0.50748570
O        0.06111000       7.07982000      -4.59881000      -0.49931499       0.85930762       0.08042406
O        3.12154000       7.37703000      -9.90780000      -0.92330981       0.40318974      -0.19618987
O        6.14946000       7.29558000      -9.87891000       0.09152251      -0.48640828      -0.60793462
O        0.22023000       9.16400000      -1.94827000      -1.88008068      -0.48035677      -0.27687064
O        3.20484000       9.08954000      -2.00208000       0.08152102       0.12617378       0.09708069
O        6.27092000       9.00200000      -7.15377000       0.07400652      -0.08054396       0.15504718
O        3.27439000       9.05618000      -7.29570000      -1.13650453      -0.03055068       1.75623031
O        1.41259000      10.11962000      -4.62302000       1.34228536       0.48114724      -0.53788056
O        4.69853000      10.31348000      -4.50125000      -0.30281367      -0.10495537      -1.28124728
O        1.69210000      10.15612000      -9.69382000       0.55547525       0.06194098      -1.17554569
O        4.95974000      10.32008000      -9.80412000      -0.98087796       0.02819996      -1.17048867
Zn       1.56967000       0.37493000      -0.00603000       0.00576044       0.98265477      -1.41307839
Zn       4.70901000       0.37493000      -0.00622000      -0.00660880       0.97383693      -1.41219752
Zn       1.56967000       0.37493000      -5.24059000       0.00655843       0.98701672      -1.41162328
Zn       4.70901000       0.37493000      -5.24077000      -0.00827334       0.98361797      -1.41246809
Zn       3.13933000       1.37281000      -2.62340000      -0.00186227      -0.20504102       0.68044625
Zn       6.27867000       1.37281000      -2.62359000      -0.00441560      -0.19117192       0.69019952
Zn       3.13933000       1.37281000      -7.85796000      -0.00423590      -0.16478582       0.71936119
Zn       6.27867000       1.37281000      -7.85814000      -0.00372958      -0.20190527       0.71175257
Zn       0.00000000       3.36856000      -0.00594000       0.14373834      -0.49673432      -0.34983857
Zn       3.13934000       3.36856000      -0.00613000      -0.22588305      -0.80989420      -0.30054013
Zn       0.00000000       3.36856000      -5.24050000       0.02196397      -0.46946160      -0.27452611
Zn       3.13934000       3.36856000      -5.24068000      -0.01034217      -0.61786594      -0.29856687
Zn       1.56967000       4.36645000      -2.62331000      -0.08559940       0.21949767       0.12373936
Zn       4.70900000       4.36645000      -2.62350000       0.09402052      -0.54843506      -0.05941618
Zn       1.56967000       4.36645000      -7.85787000       0.14331430      -1.29822581      -0.26309028
Zn       4.70900000       4.36645000      -7.85805000      -0.06638378       0.00880637       0.38789432
Zn       1.53694000       6.25726000      -0.00241000      -0.92704251       0.70146982       0.39210297
Zn       4.32425000       6.09016000      -0.02036000       1.82951000       0.96954956      -0.35385857
Zn       1.69423000       6.19185000      -5.39291000      -1.06052268       0.15696964       0.05160052
Zn       4.64524000       6.24028000      -5.13248000       0.56876736       0.24259683      -0.95381854
Zn       3.00178000       7.19637000      -2.79400000      -0.61249039      -0.14397099       0.85510726
Zn       6.03688000       7.18087000      -2.63605000       1.38261768       0.24141286       0.16615925
Zn       3.07629000       7.16653000      -8.00541000      -1.29684121       0.99454431       0.03510275
Zn       6.11480000       7.04677000      -7.98518000      -0.36264530       0.61176059       0.49830519
Zn       0.14911000       9.28227000      -0.02426000       0.18532039      -0.29947598       0.70163512
Zn       3.32117000       9.36570000      -0.05685000      -0.17748870       0.42827011       0.87437631
Zn       6.16050000       9.19236000      -5.18767000      -0.23374451      -0.69044987      -0.46556495
Zn       3.14247000       9.34846000      -5.18576000      -0.23315513       0.10366685      -0.81211710
Zn       1.66685000       9.94149000      -2.82175000       0.47179668       0.04888485       0.00142374
Zn       4.79117000       9.87019000      -2.75786000       0.76639803      -0.30621593       1.17513571
Zn       1.58901000       9.77051000      -7.91535000      -0.27725251      -0.22147341       0.35204306
Zn       4.75030000       9.82131000      -8.07237000       0.78813949       0.18259216       0.06215708
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.31764507 magmom=0.0003102 free_energy=-279.31799413 stress="-0.011592279789182156 0.0024321947901438257 -0.000292880637445387 0.0024321947901438257 0.009756357075161237 -0.0014293849880648566 -0.000292880637445387 -0.0014293849880648566 0.0065591209568098075" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00193247       0.01243106       0.74666649
O        4.70901000       0.37493000      -1.99708000      -0.00168379       0.02529069       0.74435367
O        1.56967000       0.37493000      -7.23145000      -0.00571521       0.01475021       0.71380780
O        4.70901000       0.37493000      -7.23163000       0.00421529       0.03071736       0.71118558
O        3.13933000       1.37281000      -4.61426000      -0.00022676      -0.13627217       0.11267769
O        6.27867000       1.37281000      -4.61445000       0.00282552      -0.09286707       0.10607417
O        3.13933000       1.37281000      -9.84882000       0.00511520      -0.05464326       0.09635909
O        6.27867000       1.37281000      -9.84900000      -0.01104655      -0.02916353       0.10338419
O        0.00000000       3.36856000      -1.99680000      -0.05585868      -0.54232906       0.11184767
O        3.13934000       3.36856000      -1.99698000      -0.11766300      -0.57221298       0.12422419
O        0.00000000       3.36856000      -7.23136000       0.02548482      -0.50480205      -0.05317803
O        3.13934000       3.36856000      -7.23154000      -0.09761376      -0.60695537      -0.03778933
O        1.56967000       4.36645000      -4.61417000       0.08076023      -1.05290910       0.11724298
O        4.70900000       4.36645000      -4.61435000      -0.08731842      -0.93745105       0.32587283
O        1.56967000       4.36645000      -9.84873000       0.08848308      -0.35177014      -0.00484573
O        4.70900000       4.36645000      -9.84891000       0.09981486      -0.96280339       0.47638043
O        1.43698000       6.27248000      -2.14806000       0.39864724      -0.51021659       1.37663035
O        4.54188000       6.15582000      -1.98527000      -0.06146339       0.71521545      -0.00567329
O        1.55593000       6.27329000      -7.36619000      -0.43998558      -0.59150218       0.68517016
O        4.59271000       6.16426000      -7.10789000       0.27157121       0.45571012      -1.21427198
O        3.08430000       7.29658000      -4.70292000       0.36596997      -0.43847655       0.09741226
O        0.02528000       7.09765000      -4.53965000      -0.08692815       0.74890992      -0.74463915
O        3.07059000       7.39571000     -10.01345000       0.06880420      -0.37255840       0.36835115
O        6.24272000       7.26097000      -9.90169000      -0.62872338      -0.41879395      -0.57274327
O        6.26186000       9.14111000      -2.01849000       0.98553478      -0.05541563       0.28656634
O        3.08263000       9.05688000      -1.98780000       1.03482553       0.06587744       0.09450280
O        0.03513000       8.85994000      -7.20259000      -0.16909489       1.95988259       0.22247632
O        3.21921000       9.13982000      -7.21968000      -0.15627484      -0.34973117      -0.52863188
O        1.47947000      10.06943000      -4.70345000      -0.43517452       0.56212663       0.90316442
O        4.63948000      10.24620000      -4.66886000      -0.37897235      -0.31343303       0.80180809
O        1.78888000      10.21456000      -9.87695000      -1.00205978      -0.20666235       0.60410605
O        4.94391000      10.33497000      -9.92857000       0.01111604      -0.48127237       0.52833855
Zn       1.56967000       0.37493000      -0.00603000       0.00536949       0.96704495      -1.42672479
Zn       4.70901000       0.37493000      -0.00622000      -0.00515053       0.96229058      -1.42542067
Zn       1.56967000       0.37493000      -5.24059000       0.00456364       0.98149529      -1.40468465
Zn       4.70901000       0.37493000      -5.24077000      -0.00534773       0.98489282      -1.40187240
Zn       3.13933000       1.37281000      -2.62340000      -0.00287040      -0.19280207       0.68229223
Zn       6.27867000       1.37281000      -2.62359000      -0.00182886      -0.18794977       0.68685894
Zn       3.13933000       1.37281000      -7.85796000      -0.00812967      -0.18256447       0.73272415
Zn       6.27867000       1.37281000      -7.85814000       0.00630322      -0.21263311       0.72737517
Zn       0.00000000       3.36856000      -0.00594000       0.07468258      -0.64556582      -0.41321507
Zn       3.13934000       3.36856000      -0.00613000      -0.15256687      -0.88812890      -0.38377756
Zn       0.00000000       3.36856000      -5.24050000      -0.06577409      -0.53662788      -0.24756760
Zn       3.13934000       3.36856000      -5.24068000       0.07859691      -0.59956848      -0.27630025
Zn       1.56967000       4.36645000      -2.62331000      -0.05145190       0.13490683       0.11436141
Zn       4.70900000       4.36645000      -2.62350000       0.11072899      -0.72237810      -0.23492214
Zn       1.56967000       4.36645000      -7.85787000       0.00049823      -0.15609149       0.19349829
Zn       4.70900000       4.36645000      -7.85805000       0.02313538      -0.22247126       0.34248719
Zn       1.50925000       6.19911000     -10.45699000      -0.30050731       0.87018267      -1.02994982
Zn       4.38704000       6.07454000      -0.03714000       1.01896405       1.74805657      -0.29596761
Zn       1.62817000       6.11385000      -5.32187000      -0.47565147       1.57441594      -0.36498784
Zn       4.70814000       6.19987000      -5.15828000      -0.19592277       0.92265147      -0.29039806
Zn       3.03529000       7.19606000      -2.76214000      -0.25481128      -0.08172455       0.22618098
Zn       6.07257000       7.19336000      -2.61509000       0.52587677       0.33509874       0.16635757
Zn       3.11146000       7.11577000      -8.07737000       0.53246673       0.87932125       0.71649410
Zn       6.15019000       7.14406000      -7.98629000      -0.15549542      -0.92436403       0.37374183
Zn       0.18796000       9.17877000      -0.01044000       0.11722561       0.51176566      -0.06468380
Zn       3.37240000       9.40643000      -0.09339000       0.00020338      -0.07048630       0.53644143
Zn       6.11591000       9.15575000      -5.18669000       0.55657872      -0.49262631      -0.30761651
Zn       3.05154000       9.21558000      -5.26565000       0.71652358       0.09318770      -0.26358501
Zn       1.72228000       9.97400000      -2.81040000      -1.81547708      -0.09776857      -1.09660161
Zn       4.71343000       9.82440000      -2.78234000      -0.30972570       0.47918857      -1.08256941
Zn       1.57015000       9.80064000      -8.00899000       0.04400122      -0.20487138      -0.52493047
Zn       4.76140000       9.82993000      -8.09721000       0.27956016      -0.03454664      -0.25986868
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.57725709 magmom=0.00022 free_energy=-279.57901456 stress="-0.011727736172194182 -0.0006040369316566176 -0.00037459257750267636 -0.0006040369316566176 0.010243906506265754 -0.0005105848065561786 -0.00037459257750267636 -0.0005105848065561786 0.003792858191230948" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00338118       0.02793333       0.73106673
O        4.70901000       0.37493000      -1.99708000       0.00225874       0.02125373       0.73180285
O        1.56967000       0.37493000      -7.23145000       0.00679434       0.01643399       0.72091319
O        4.70901000       0.37493000      -7.23163000      -0.00300228       0.03845741       0.71840883
O        3.13933000       1.37281000      -4.61426000      -0.00269065      -0.07838520       0.10063582
O        6.27867000       1.37281000      -4.61445000       0.00451997      -0.10544569       0.10787830
O        3.13933000       1.37281000      -9.84882000      -0.00210389      -0.08484830       0.10845778
O        6.27867000       1.37281000      -9.84900000      -0.00361051      -0.05328119       0.09994501
O        0.00000000       3.36856000      -1.99680000      -0.07952687      -0.47325000       0.06718373
O        3.13934000       3.36856000      -1.99698000      -0.03504833      -0.55215778       0.06523219
O        0.00000000       3.36856000      -7.23136000       0.12962878      -0.57223122       0.00765481
O        3.13934000       3.36856000      -7.23154000      -0.02632541      -0.43199410      -0.00333365
O        1.56967000       4.36645000      -4.61417000      -0.03545224      -1.08923001       0.22950283
O        4.70900000       4.36645000      -4.61435000       0.02741430      -0.60178627       0.20841578
O        1.56967000       4.36645000      -9.84873000       0.06535163      -0.37529514       0.16663537
O        4.70900000       4.36645000      -9.84891000      -0.08453559      -0.50024766       0.18413531
O        1.51716000       6.21958000      -2.10308000      -0.63147220       0.07049128       0.81101616
O        4.55909000       6.24888000      -2.00360000       0.62843311      -0.64832533      -0.21938635
O        1.58618000       6.31630000      -7.24202000       0.00510756      -0.50673668      -0.54763814
O        4.85805000       6.15126000      -7.21033000      -1.80444331       0.48953213       0.07304612
O        3.14945000       7.18801000      -4.65418000      -0.41168373      -0.03858057      -0.36130488
O        6.25259000       7.26811000      -4.60982000       0.56518232      -0.75406166       0.25577192
O        3.01954000       7.35728000     -10.03585000       0.38735811      -0.24971731       0.51815591
O        6.18730000       7.16191000     -10.02769000      -0.52822492       0.55319928       0.97937901
O        6.20553000       9.10817000      -2.03063000       1.02883404       0.45228998       0.29382632
O        3.13721000       9.05861000      -1.96698000      -0.71249961       0.24702691      -0.13467929
O        0.03411000       9.07551000      -7.21842000      -0.35045536       0.03588289      -0.10271325
O        3.09515000       9.12940000      -7.24643000       1.21070241      -0.36540554      -1.33578026
O        1.50455000      10.14239000      -4.63281000      -0.73447447      -0.20572367      -0.93600212
O        4.51997000      10.12326000      -4.70096000       0.47884871      -0.04245967       0.19149084
O        1.70987000      10.22799000      -9.96572000       0.03164284      -0.17612435       0.35769154
O        4.93655000      10.27210000      -9.95489000       0.71085149       0.00498153       0.64607944
Zn       1.56967000       0.37493000      -0.00603000       0.00349312       0.97047105      -1.41553121
Zn       4.70901000       0.37493000      -0.00622000      -0.00274730       0.96979754      -1.41771460
Zn       1.56967000       0.37493000      -5.24059000      -0.00379201       0.97417447      -1.40818874
Zn       4.70901000       0.37493000      -5.24077000       0.00385683       0.97826818      -1.40467219
Zn       3.13933000       1.37281000      -2.62340000       0.00214024      -0.19509698       0.69765466
Zn       6.27867000       1.37281000      -2.62359000      -0.00472082      -0.21069066       0.68777522
Zn       3.13933000       1.37281000      -7.85796000      -0.00394520      -0.22562024       0.69642971
Zn       6.27867000       1.37281000      -7.85814000       0.00797041      -0.19283714       0.71293664
Zn       0.00000000       3.36856000      -0.00594000      -0.01120120      -0.62515038      -0.32284190
Zn       3.13934000       3.36856000      -0.00613000      -0.03248396      -0.70732501      -0.33239670
Zn       0.00000000       3.36856000      -5.24050000      -0.06807120      -0.63578926      -0.29205059
Zn       3.13934000       3.36856000      -5.24068000       0.06562607      -0.57440889      -0.26392004
Zn       1.56967000       4.36645000      -2.62331000       0.01681107      -0.31102756       0.04304187
Zn       4.70900000       4.36645000      -2.62350000      -0.01396350      -0.06611104       0.02699954
Zn       1.56967000       4.36645000      -7.85787000      -0.06346951       0.23478435       0.23558800
Zn       4.70900000       4.36645000      -7.85805000      -0.01005973      -0.67844066      -0.01694657
Zn       1.46836000       6.18639000      -0.02716000       0.52988936       0.35091760      -0.85452409
Zn       4.50879000       6.14901000      -0.06892000       0.27147513       0.89412338       0.05496727
Zn       1.53659000       6.12080000      -5.27275000       0.09641867       1.77457628      -0.13417767
Zn       4.75936000       6.20621000      -5.20573000      -0.42535537       0.43473798      -0.38066676
Zn       3.05112000       7.19357000      -2.71699000      -0.23089070       0.40767240      -0.06886167
Zn       6.14398000       7.22048000      -2.58854000       0.53335354       0.06798553      -0.25651108
Zn       3.15675000       7.11761000      -8.11126000       0.14128905       0.46298281       1.00460860
Zn       6.18251000       7.20312000      -7.96621000       1.30050174       0.44877492      -0.47845658
Zn       0.22999000       9.10342000      -0.00003000      -0.49003501       0.45249934      -0.79453176
Zn       3.41031000       9.44018000      -0.09707000      -1.22228205      -0.43316389       0.22340253
Zn       6.09662000       9.09658000      -5.20391000       0.65885986       1.24337142       0.00054277
Zn       2.99279000       9.09213000      -5.34920000      -0.05451893       0.29935241       0.68186557
Zn       1.69154000       9.99432000      -2.84572000      -0.89552560      -0.77520657       0.74680544
Zn       4.63075000       9.80288000      -2.85480000       0.69312887       0.36937189      -0.73215335
Zn       1.55480000       9.81931000      -8.12314000       0.19596599       0.28369434      -0.38858965
Zn       4.79384000       9.84112000      -8.13497000      -0.82171565      -0.03888273       0.41662946
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.52988874 magmom=0.0002316 free_energy=-279.52998909 stress="-0.012910452394238308 -0.0014240556193241389 -0.00038803112711105166 -0.0014240556193241389 0.01234829952775204 -0.0012298569361323688 -0.00038803112711105166 -0.0012298569361323688 -0.0006336244062112831" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00249013       0.02967715       0.72104341
O        4.70901000       0.37493000      -1.99708000      -0.00172356       0.02226018       0.72198787
O        1.56967000       0.37493000      -7.23145000       0.00410641       0.01675002       0.72975289
O        4.70901000       0.37493000      -7.23163000      -0.00106668       0.01542400       0.73062604
O        3.13933000       1.37281000      -4.61426000      -0.00066590      -0.08543289       0.10837617
O        6.27867000       1.37281000      -4.61445000       0.00280153      -0.13338295       0.10820770
O        3.13933000       1.37281000      -9.84882000      -0.00663422      -0.13196785       0.10343377
O        6.27867000       1.37281000      -9.84900000       0.00342032      -0.12381887       0.10339022
O        0.00000000       3.36856000      -1.99680000      -0.04560824      -0.47036956       0.01528220
O        3.13934000       3.36856000      -1.99698000      -0.01539274      -0.42557844      -0.00512722
O        0.00000000       3.36856000      -7.23136000       0.00876348      -0.51370125       0.05495377
O        3.13934000       3.36856000      -7.23154000       0.03112907      -0.45769644       0.04160084
O        1.56967000       4.36645000      -4.61417000      -0.09153258      -0.32341249       0.20142155
O        4.70900000       4.36645000      -4.61435000       0.11249046      -0.12879579      -0.02468088
O        1.56967000       4.36645000      -9.84873000      -0.05576926      -0.19588844       0.15008839
O        4.70900000       4.36645000      -9.84891000      -0.08064594       0.05309604      -0.11615337
O        1.49196000       6.18949000      -1.93257000       0.30297093       0.47966390      -1.91395041
O        4.67555000       6.24232000      -2.06590000      -0.32645916       0.11947872      -0.01348184
O        1.59307000       6.25651000      -7.22282000      -0.26741899       0.34151705      -0.51320022
O        4.76037000       6.25441000      -7.31623000      -0.07202259      -0.03140378       0.73570524
O        3.13253000       7.09242000      -4.66392000      -0.21396790       0.77399158       0.25104533
O        0.02147000       7.28587000      -4.62632000      -0.51693144      -0.36223281       0.73630577
O        3.04216000       7.27455000      -9.97290000      -0.10316568       0.20820987      -0.66390099
O        6.09770000       7.19869000      -9.94605000       1.70510583       0.68392627       0.71972908
O        0.08591000       9.15420000      -1.99076000      -1.20326622       0.04975276      -0.65067206
O        3.08877000       9.11147000      -1.97647000       0.23837952      -0.06193760      -0.18302553
O        0.00796000       9.30841000      -7.22083000       0.98231594      -1.17187775       0.29548274
O        3.19068000       9.05020000      -7.50473000      -0.75252521       0.15484214       1.46762856
O        1.38586000      10.17916000      -4.70499000       0.88392886      -0.54032685      -0.05867923
O        4.48734000      10.00413000      -4.72323000      -0.09362142       0.20135156      -1.03828784
O        1.64425000      10.22541000      -9.99841000       1.11090274       0.33365265      -0.86150462
O        5.03459000      10.21011000      -9.89909000      -0.67870142       0.13160165      -1.19880677
Zn       1.56967000       0.37493000      -0.00603000       0.00012646       0.99427405      -1.39824032
Zn       4.70901000       0.37493000      -0.00622000       0.00180689       0.99702543      -1.39944115
Zn       1.56967000       0.37493000      -5.24059000      -0.00560085       0.99058542      -1.40833081
Zn       4.70901000       0.37493000      -5.24077000       0.00675876       0.99116804      -1.40917604
Zn       3.13933000       1.37281000      -2.62340000       0.00192883      -0.20794563       0.68919481
Zn       6.27867000       1.37281000      -2.62359000      -0.00171721      -0.19532286       0.68796226
Zn       3.13933000       1.37281000      -7.85796000       0.00387106      -0.19168832       0.68326866
Zn       6.27867000       1.37281000      -7.85814000      -0.00040311      -0.18330660       0.68723644
Zn       0.00000000       3.36856000      -0.00594000      -0.06599813      -0.53195189      -0.21939389
Zn       3.13934000       3.36856000      -0.00613000       0.04989193      -0.49753975      -0.21311377
Zn       0.00000000       3.36856000      -5.24050000      -0.01788508      -0.61192139      -0.27212750
Zn       3.13934000       3.36856000      -5.24068000       0.01124094      -0.46993430      -0.28587301
Zn       1.56967000       4.36645000      -2.62331000       0.00495105      -0.48205505      -0.10860198
Zn       4.70900000       4.36645000      -2.62350000       0.01500439      -0.34695180      -0.05469311
Zn       1.56967000       4.36645000      -7.85787000      -0.02209265       0.07726673       0.08146244
Zn       4.70900000       4.36645000      -7.85805000       0.04152122      -0.23991593      -0.06425617
Zn       1.45377000       6.19687000      -0.09638000       0.34347544       0.32931063       1.78069983
Zn       4.62669000       6.25984000      -0.09976000      -1.17494384      -0.76906366      -0.08507142
Zn       1.45811000       6.21532000      -5.23819000       0.84859944      -0.23721462      -0.57428459
Zn       4.78410000       6.23494000      -5.26968000      -0.46270430      -0.15486193      -0.39659200
Zn       3.05478000       7.20627000      -2.67664000      -0.00407042      -0.14639980       0.00205005
Zn       6.23875000       7.25159000      -2.57631000       0.20214862       0.29911804      -0.48640915
Zn       3.20823000       7.14302000      -8.08768000      -0.56556483      -0.13553279       0.71186612
Zn       6.27387000       7.26847000      -7.96737000       0.63638544       0.03340685       0.35958436
Zn       0.24250000       9.05687000      -0.02968000      -0.64225544       0.38446429      -0.42655534
Zn       3.39132000       9.45024000      -0.08367000      -0.44131291      -0.07824818       0.51988158
Zn       6.11543000       9.10452000      -5.22597000       0.42899683       1.14553148      -0.50821836
Zn       2.94104000       8.99493000      -5.39918000      -0.28501869       0.77969997      -0.20585417
Zn       1.60872000       9.97548000      -2.85651000      -0.37453118      -0.09033208      -0.54744316
Zn       4.58442000       9.80119000      -2.94997000       1.12961570      -0.27648385       1.32719622
Zn       1.55034000       9.84575000      -8.23763000       0.14925963      -0.04574580       1.28077125
Zn       4.77846000       9.85032000      -8.14671000      -0.67317008       0.41319352       0.49791137
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.52479292 magmom=0.0001816 free_energy=-279.52497052 stress="-0.015463288165838652 0.0010083980686182287 0.000354762897311652 0.0010083980686182287 0.012543436135003177 -0.0027074520709421154 0.000354762897311652 -0.0027074520709421154 0.004306027263433153" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00378496       0.01881135       0.73335052
O        4.70901000       0.37493000      -1.99708000      -0.00362386       0.01983155       0.73344188
O        1.56967000       0.37493000      -7.23145000       0.00082819       0.02108720       0.71499147
O        4.70901000       0.37493000      -7.23163000      -0.00005575       0.01297500       0.71562503
O        3.13933000       1.37281000      -4.61426000      -0.00165929      -0.13889602       0.11194774
O        6.27867000       1.37281000      -4.61445000      -0.00007119      -0.16590731       0.10896239
O        3.13933000       1.37281000      -9.84882000      -0.00596600      -0.10717246       0.10088501
O        6.27867000       1.37281000      -9.84900000       0.00424561      -0.14163894       0.10434295
O        0.00000000       3.36856000      -1.99680000       0.01690639      -0.44094487       0.07599689
O        3.13934000       3.36856000      -1.99698000      -0.03192330      -0.36625760       0.05208726
O        0.00000000       3.36856000      -7.23136000      -0.03851693      -0.41681549      -0.01425544
O        3.13934000       3.36856000      -7.23154000      -0.00026802      -0.41818596      -0.03290486
O        1.56967000       4.36645000      -4.61417000      -0.11070685       0.04218639      -0.04773603
O        4.70900000       4.36645000      -4.61435000       0.04810521       0.00118419      -0.11891009
O        1.56967000       4.36645000      -9.84873000      -0.10581563       0.05380000      -0.08027121
O        4.70900000       4.36645000      -9.84891000       0.06735263       0.55333593      -0.12853908
O        1.52191000       6.24868000      -2.06391000       0.25042134      -0.55141118       0.78287597
O        4.73262000       6.25699000      -2.11259000      -0.27630822       0.33817260       0.71375649
O        1.55386000       6.26084000      -7.30149000       0.35219905      -0.02890995       0.66222644
O        4.66433000       6.30931000      -7.24755000       1.59355452      -0.52483240      -0.38712727
O        3.07460000       7.15426000      -4.63496000       0.34118944      -0.01057967      -0.05548098
O        6.23665000       7.22625000      -4.50497000      -0.36896331       0.66222464      -0.93600872
O        3.06444000       7.24147000     -10.01953000       0.31744621       0.44046328       0.19506225
O        0.01444000       7.32843000      -9.77811000      -0.53967594      -1.00582370      -1.72938447
O        6.26169000       9.21655000      -2.06671000      -0.72163286      -0.12912653       0.12102510
O        3.07335000       9.15545000      -2.02809000       0.06474664      -0.03836537      -0.11188799
O        0.12979000       9.28856000      -7.21033000      -0.77743353      -0.46507180      -0.94449764
O        3.16009000       9.02311000      -7.47242000      -0.37654917       0.85002254       0.46928043
O        1.45514000      10.11431000      -4.79669000       0.44097752       0.14223820       0.83786931
O        4.45797000       9.94050000      -4.89483000       0.25908346       0.32303867       0.92834781
O        1.75671000      10.28273000     -10.14327000      -1.43369838       0.09372879       1.00913713
O        5.00330000      10.17961000     -10.01999000      -0.07230971       0.09497267       1.01284770
Zn       1.56967000       0.37493000      -0.00603000      -0.00508886       0.99505908      -1.40298572
Zn       4.70901000       0.37493000      -0.00622000       0.00459456       0.99777052      -1.40154094
Zn       1.56967000       0.37493000      -5.24059000      -0.00409507       1.00564677      -1.39068046
Zn       4.70901000       0.37493000      -5.24077000       0.00394435       1.00668322      -1.39274759
Zn       3.13933000       1.37281000      -2.62340000      -0.00169581      -0.20638016       0.66093598
Zn       6.27867000       1.37281000      -2.62359000       0.00136440      -0.18843331       0.66431892
Zn       3.13933000       1.37281000      -7.85796000       0.00321316      -0.19599653       0.69188878
Zn       6.27867000       1.37281000      -7.85814000      -0.00420185      -0.19846186       0.68812415
Zn       0.00000000       3.36856000      -0.00594000      -0.08244882      -0.54635290      -0.23667980
Zn       3.13934000       3.36856000      -0.00613000       0.06633024      -0.46746446      -0.23688991
Zn       0.00000000       3.36856000      -5.24050000       0.00472164      -0.47558747      -0.16646624
Zn       3.13934000       3.36856000      -5.24068000      -0.00722331      -0.34121666      -0.19354221
Zn       1.56967000       4.36645000      -2.62331000      -0.02601568      -0.43419685      -0.23774909
Zn       4.70900000       4.36645000      -2.62350000       0.03572376      -0.22807331      -0.18304175
Zn       1.56967000       4.36645000      -7.85787000      -0.01333762      -0.09816985       0.08804055
Zn       4.70900000       4.36645000      -7.85805000       0.04244029       0.09853342       0.00421020
Zn       1.46220000       6.22232000      -0.08817000       0.58030038      -0.22666631       0.32564052
Zn       4.68733000       6.33211000      -0.12770000      -0.07680132      -0.51064761       0.29803257
Zn       1.43277000       6.29625000      -5.23925000       0.84523710      -0.85052177      -0.58426090
Zn       4.77777000       6.25584000      -5.34675000      -0.87878506      -0.14773824       0.95686485
Zn       3.06067000       7.21502000      -2.64165000       0.84562626       0.33187508      -0.39296041
Zn       0.05482000       7.29627000      -2.59129000      -0.91957024       0.26548750      -0.18917091
Zn       3.21701000       7.16424000      -8.03565000      -1.10628824      -0.15702547      -0.66530585
Zn       0.11890000       7.33721000      -7.94128000      -0.78242222      -0.14209598       1.73735777
Zn       0.22357000       9.04550000      -0.08644000       0.10291004       1.71111433      -0.50140721
Zn       3.34914000       9.44802000      -0.04978000       0.44951766      -0.86478472      -0.72495083
Zn       6.15403000       9.17380000      -5.26966000      -0.11325137       0.02293549       0.09684874
Zn       2.87830000       8.94634000      -5.45411000       0.26223958       0.65942645       0.04346428
Zn       1.51565000       9.94968000      -2.89128000       0.60677400       0.11615697      -0.84287733
Zn       4.60238000       9.78678000      -2.98824000       0.22085806      -0.00617377      -0.63115808
Zn       1.55677000       9.87281000      -8.29387000       0.47130236       0.36801052      -0.27909844
Zn       4.73502000       9.87761000      -8.13479000       0.57846441      -0.01084584      -0.19926959
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.37404329 magmom=0.0003605 free_energy=-279.37428116 stress="-0.012935288931910498 0.0016211291853098547 -0.00011464523175246673 0.0016211291853098547 0.013149196172567193 -0.0027588298335004644 -0.00011464523175246673 -0.0027588298335004644 0.0009682495861320211" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00217171       0.02302486       0.72809761
O        4.70901000       0.37493000      -1.99708000      -0.00176415       0.01115046       0.73035739
O        1.56967000       0.37493000      -7.23145000       0.00786602       0.02166549       0.71773312
O        4.70901000       0.37493000      -7.23163000      -0.00625380       0.02088980       0.71759115
O        3.13933000       1.37281000      -4.61426000      -0.00061519      -0.14362642       0.10249538
O        6.27867000       1.37281000      -4.61445000      -0.00256407      -0.17603477       0.10717050
O        3.13933000       1.37281000      -9.84882000      -0.01270946      -0.13842084       0.11120761
O        6.27867000       1.37281000      -9.84900000       0.01366754      -0.14739056       0.10527462
O        0.00000000       3.36856000      -1.99680000      -0.01148643      -0.41168617       0.05501811
O        3.13934000       3.36856000      -1.99698000       0.02572101      -0.38640200       0.03835579
O        0.00000000       3.36856000      -7.23136000       0.07241866      -0.43945760       0.00099079
O        3.13934000       3.36856000      -7.23154000       0.02583172      -0.31075684      -0.02066538
O        1.56967000       4.36645000      -4.61417000      -0.14535573       0.31987736      -0.19913021
O        4.70900000       4.36645000      -4.61435000      -0.02864434       0.19206913      -0.07261285
O        1.56967000       4.36645000      -9.84873000       0.03330388       0.09983995       0.01741388
O        4.70900000       4.36645000      -9.84891000       0.02636091       0.55505154      -0.14815431
O        1.58990000       6.22273000      -2.09946000      -0.48028674       0.26470102       0.90696828
O        4.73850000       6.33845000      -2.02984000       0.32484841      -0.46748446      -0.64786683
O        1.60197000       6.25883000      -7.25338000       0.71185252      -0.25784501       0.20227909
O        4.88220000       6.27993000      -7.28073000      -0.75154269       0.44637015      -0.79196421
O        3.07735000       7.22535000      -4.61457000       0.03988931      -0.64008968      -0.31761217
O        6.09728000       7.31370000      -4.55571000       1.34833060       0.17268973      -0.62951416
O        3.14643000       7.31355000     -10.03105000      -0.13918954       0.34087393       0.83080953
O        0.12420000       7.29737000      -9.89155000      -1.16407289       0.51210073       0.39528746
O        6.05740000       9.23815000      -2.10055000       2.19637084      -0.18804908       0.74856106
O        3.05955000       9.19595000      -2.09486000      -0.48208710       0.05325723       0.48895792
O        0.10978000       9.17604000      -7.36286000      -0.56481970       1.50967681       0.69239446
O        3.04210000       9.16553000      -7.34968000       0.84362038      -0.17997443      -1.48180663
O        1.59855000      10.08995000      -4.73658000      -1.38640823       0.80205978      -0.98012483
O        4.48203000       9.95251000      -4.91391000       0.09021715       0.35930506       0.00846426
O        1.64260000      10.36190000     -10.13185000       0.19907092      -0.20285067      -0.30384600
O        4.93498000      10.17590000      -9.96033000       0.03321742       0.11289311       0.32269659
Zn       1.56967000       0.37493000      -0.00603000      -0.00310390       0.99789331      -1.40005716
Zn       4.70901000       0.37493000      -0.00622000       0.00212021       1.00589849      -1.40261738
Zn       1.56967000       0.37493000      -5.24059000      -0.00490550       1.00783987      -1.39002754
Zn       4.70901000       0.37493000      -5.24077000       0.00491141       1.00762274      -1.38979705
Zn       3.13933000       1.37281000      -2.62340000       0.00186153      -0.19185402       0.67009116
Zn       6.27867000       1.37281000      -2.62359000      -0.00132922      -0.18839953       0.66790541
Zn       3.13933000       1.37281000      -7.85796000       0.00447576      -0.21993962       0.67101651
Zn       6.27867000       1.37281000      -7.85814000      -0.00148735      -0.18317284       0.68342838
Zn       0.00000000       3.36856000      -0.00594000      -0.16377834      -0.47792430      -0.22304536
Zn       3.13934000       3.36856000      -0.00613000       0.15499243      -0.42583741      -0.23522856
Zn       0.00000000       3.36856000      -5.24050000       0.03424584      -0.43786456      -0.18102221
Zn       3.13934000       3.36856000      -5.24068000      -0.03737177      -0.36890645      -0.15782665
Zn       1.56967000       4.36645000      -2.62331000      -0.03214319      -0.53817778      -0.27419022
Zn       4.70900000       4.36645000      -2.62350000       0.03984923       0.32702630       0.00081258
Zn       1.56967000       4.36645000      -7.85787000      -0.08867461      -0.28327068       0.04062463
Zn       4.70900000       4.36645000      -7.85805000       0.11441790       0.00177936      -0.16337216
Zn       1.51228000       6.23503000      -0.04970000       1.26277943      -0.66112262      -0.51274083
Zn       4.74455000       6.37626000      -0.13780000       0.19358614      -0.62252055       1.06126468
Zn       1.45619000       6.33289000      -5.27190000      -0.08443069      -0.60229968       0.61105977
Zn       4.71684000       6.26755000      -5.37465000      -0.77253504      -0.32074807       0.90355016
Zn       3.11477000       7.24330000      -2.62521000       0.54861205       0.40892536      -0.32589037
Zn       0.11081000       7.35517000      -2.62173000      -0.74638066      -0.73069468      -0.22717397
Zn       3.17038000       7.17823000      -8.00845000       0.69269398      -0.00933227      -0.28896031
Zn       0.20725000       7.39723000      -7.83619000      -1.09611280      -1.46645409      -0.93913269
Zn       0.20149000       9.12574000      -0.17542000      -0.40720580       0.82141159       0.30450566
Zn       3.31386000       9.40038000      -0.05091000      -0.55119116      -0.29524631      -1.02721576
Zn       6.19494000       9.25769000      -5.31769000       0.11644057       0.14427393      -0.26430967
Zn       2.83144000       8.93159000      -5.50724000       1.40357437       0.41947406       0.99215390
Zn       1.44395000       9.92468000      -2.96802000       0.31643948      -0.33086776       1.62250446
Zn       4.62398000       9.77489000      -3.06652000      -1.54496625       0.58183581      -1.05888395
Zn       1.58815000       9.92138000      -8.35872000      -0.09348704       0.25512013       0.40941353
Zn       4.71403000       9.90736000      -8.12721000      -0.07885592      -0.35189534       0.38833400
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-278.94036058 magmom=-0.0001038 free_energy=-278.94104067 stress="-0.012208916698730048 -0.001865267025621549 -0.0004019919037879897 -0.001865267025621549 0.016889318698514368 -0.0019103642571389593 -0.0004019919037879897 -0.0019103642571389593 0.000643101058037858" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00394032       0.03458832       0.71821957
O        4.70901000       0.37493000      -1.99708000      -0.00266574       0.02277851       0.72165094
O        1.56967000       0.37493000      -7.23145000       0.00732977       0.03417257       0.72592447
O        4.70901000       0.37493000      -7.23163000      -0.00025017       0.02849225       0.72634616
O        3.13933000       1.37281000      -4.61426000       0.00423143      -0.10078208       0.10387010
O        6.27867000       1.37281000      -4.61445000      -0.00866027      -0.12236352       0.10475776
O        3.13933000       1.37281000      -9.84882000      -0.01708128      -0.12808582       0.10780227
O        6.27867000       1.37281000      -9.84900000       0.02179774      -0.13692258       0.10762569
O        0.00000000       3.36856000      -1.99680000      -0.02108168      -0.41300921       0.00729215
O        3.13934000       3.36856000      -1.99698000       0.05893387      -0.35401560      -0.00769182
O        0.00000000       3.36856000      -7.23136000       0.11900404      -0.43433511       0.04394278
O        3.13934000       3.36856000      -7.23154000       0.13272214      -0.38936058       0.02984538
O        1.56967000       4.36645000      -4.61417000      -0.14279358       0.39666721      -0.02399757
O        4.70900000       4.36645000      -4.61435000      -0.01170148       0.42355506      -0.18630325
O        1.56967000       4.36645000      -9.84873000       0.10130035       0.01234624       0.22655053
O        4.70900000       4.36645000      -9.84891000      -0.05820825       0.45855458      -0.30943894
O        1.58535000       6.23664000      -1.95183000       0.32883275       0.52858219      -1.08242434
O        4.79923000       6.34088000      -2.05227000      -0.07447171      -0.31273522      -0.38477184
O        1.79640000       6.20559000      -7.15527000      -0.90693099       0.19135005      -0.72836188
O        4.96803000       6.31622000      -7.48072000      -1.38645998      -0.18094892       1.30865016
O        3.09792000       7.18978000      -4.64697000      -0.07004378       0.53617965       0.38356257
O        6.20542000       7.43427000      -4.77325000       0.06809989      -0.84698902       0.64132002
O        3.21310000       7.44938000      -9.88694000      -0.40075024      -0.91199245      -0.79949842
O        0.05252000       7.33290000      -9.98031000       1.25901402       0.48854802       0.84732287
O        6.18935000       9.24000000      -2.07709000      -1.50247373      -0.04187907      -1.50527190
O        2.97579000       9.24332000      -2.08293000       0.98496213      -0.30348306      -0.41327081
O        6.27587000       9.30071000      -7.40519000       1.75412529      -0.37572410       0.66127041
O        3.06208000       9.28338000      -7.44895000      -0.47763730      -1.16161017       0.90519582
O        1.50949000      10.22872000      -4.82107000       0.83104244       0.07769012       0.41398616
O        4.52486000      10.05443000      -4.95130000      -0.58875790       0.06987151      -0.86217473
O        1.52265000      10.43155000     -10.16423000       1.32299328       0.02254097      -0.43105282
O        4.85672000      10.20178000      -9.86885000      -0.40692074      -0.04568864      -1.64593751
Zn       1.56967000       0.37493000      -0.00603000       0.00100891       0.98666171      -1.39779604
Zn       4.70901000       0.37493000      -0.00622000      -0.00100397       0.99786764      -1.40178804
Zn       1.56967000       0.37493000      -5.24059000      -0.00417333       0.99124534      -1.40259997
Zn       4.70901000       0.37493000      -5.24077000       0.00446647       0.98687946      -1.40300334
Zn       3.13933000       1.37281000      -2.62340000       0.00222862      -0.21910584       0.68191513
Zn       6.27867000       1.37281000      -2.62359000      -0.00056645      -0.20247224       0.68370932
Zn       3.13933000       1.37281000      -7.85796000       0.00999309      -0.21972942       0.66941192
Zn       6.27867000       1.37281000      -7.85814000      -0.00219362      -0.20296479       0.67834068
Zn       0.00000000       3.36856000      -0.00594000      -0.20539835      -0.42432017      -0.22295269
Zn       3.13934000       3.36856000      -0.00613000       0.22196156      -0.44731526      -0.20717738
Zn       0.00000000       3.36856000      -5.24050000       0.07982490      -0.47967845      -0.23238645
Zn       3.13934000       3.36856000      -5.24068000      -0.10008311      -0.47579638      -0.22337363
Zn       1.56967000       4.36645000      -2.62331000      -0.02676028      -0.04040717      -0.09143155
Zn       4.70900000       4.36645000      -2.62350000       0.05912233       0.27852736       0.13581952
Zn       1.56967000       4.36645000      -7.85787000      -0.10708522      -0.34244200       0.00741237
Zn       4.70900000       4.36645000      -7.85805000       0.12324566       0.14249118      -0.18157931
Zn       1.63088000       6.22232000      -0.02527000      -0.00162104       0.73747108       0.57192105
Zn       4.81310000       6.38717000      -0.09232000      -0.66568501      -0.65590858       0.58982172
Zn       1.47901000       6.33434000      -5.27514000      -0.49199507      -0.89250444       0.93979892
Zn       4.61207000       6.26345000      -5.35209000       1.10633050      -0.21689298      -0.47037444
Zn       3.20854000       7.29771000      -2.62533000      -0.50934693      -0.20577065       0.02865299
Zn       0.12803000       7.38178000      -2.66896000      -0.34608240      -1.09560705      -0.48666785
Zn       3.15488000       7.19506000      -7.99749000       1.44036572       0.54896440      -0.05356069
Zn       0.24639000       7.39860000      -7.75592000      -0.25598899      -0.26244274      -1.13166344
Zn       0.15160000       9.26941000      -0.24872000      -1.02081886      -0.00562838       2.09028498
Zn       3.25272000       9.33033000      -0.10794000      -0.10022937       1.00408808       0.00584347
Zn       6.24293000       9.36080000      -5.38980000      -0.61062388      -0.01643328      -0.77227619
Zn       2.85313000       8.94987000      -5.52054000       0.74421570       1.44231843       0.42350399
Zn       1.38831000       9.88264000      -2.98694000       1.17119160       0.75090028      -0.60877195
Zn       4.57741000       9.78504000      -3.19109000      -0.38479116      -0.11404830       1.70115953
Zn       1.61809000       9.99265000      -8.41071000      -0.85911566       0.18005609       0.62429192
Zn       4.68619000       9.92428000      -8.09483000      -0.19183296       0.40600497       0.05057551
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.59952649 magmom=-0.0002239 free_energy=-279.59968876 stress="-0.010779905439748633 -0.00033628646368024696 0.0007842178032610573 -0.00033628646368024696 0.019190793456121815 -0.004037568040887993 0.0007842178032610573 -0.004037568040887993 0.009908548211166109" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00356280       0.02575549       0.72630966
O        4.70901000       0.37493000      -1.99708000      -0.00241913       0.02872493       0.72682416
O        1.56967000       0.37493000      -7.23145000      -0.00055685       0.03760539       0.72147185
O        4.70901000       0.37493000      -7.23163000       0.00505374       0.02462805       0.72379788
O        3.13933000       1.37281000      -4.61426000      -0.00156853      -0.11570862       0.10833210
O        6.27867000       1.37281000      -4.61445000      -0.00303346      -0.11546656       0.10237782
O        3.13933000       1.37281000      -9.84882000      -0.00451932      -0.10800380       0.10172834
O        6.27867000       1.37281000      -9.84900000       0.01340483      -0.09718886       0.10830815
O        0.00000000       3.36856000      -1.99680000       0.07911161      -0.43320443       0.03082530
O        3.13934000       3.36856000      -1.99698000       0.01554826      -0.36174814       0.02432190
O        0.00000000       3.36856000      -7.23136000       0.04279537      -0.38151703       0.00911769
O        3.13934000       3.36856000      -7.23154000       0.12919130      -0.47323401       0.02294239
O        1.56967000       4.36645000      -4.61417000      -0.07427818       0.13414718       0.07139324
O        4.70900000       4.36645000      -4.61435000      -0.02385779       0.28603815      -0.27934684
O        1.56967000       4.36645000      -9.84873000       0.06833076       0.11474397       0.05647023
O        4.70900000       4.36645000      -9.84891000       0.05245137       0.60348328      -0.23708289
O        1.63915000       6.35661000      -1.98768000       0.18881304      -0.51065168      -0.30423411
O        4.84890000       6.28111000      -2.14917000      -0.20974537       0.11667411       0.92788656
O        1.80240000       6.19837000      -7.19378000      -0.98532981       0.30412890      -0.19255969
O        4.80041000       6.33687000      -7.41680000       0.86897124      -0.25469490       0.96233993
O        3.10307000       7.24969000      -4.61668000      -0.04534165       0.33092634      -0.13285080
O        0.04696000       7.42098000      -4.86085000      -1.31891126       0.14656426       0.59992694
O        3.20610000       7.41348000      -9.90384000       0.51399146      -0.43090389      -0.81900140
O        0.16756000       7.46149000      -9.89135000      -0.06487863      -0.51969864       0.25076496
O        6.07002000       9.23503000      -2.27169000       0.12528168      -0.00122388       0.78939956
O        3.05669000       9.23935000      -2.14683000      -0.43308149      -0.01551650      -0.21703978
O        0.15886000       9.41303000      -7.36453000      -0.71828075      -0.56718185      -1.32482506
O        3.02242000       9.17739000      -7.43560000       0.12416267      -0.08240571      -0.36551351
O        1.54556000      10.38749000      -4.85422000       0.23726777      -0.65856960       0.66913081
O        4.47394000      10.16881000      -5.11985000       0.64503293      -0.20800390       0.81562140
O        1.65401000      10.48721000     -10.28260000      -0.38134607      -0.48819370       0.63760038
O        4.71349000      10.22453000     -10.03132000       0.47441639       0.13540075       1.34687514
Zn       1.56967000       0.37493000      -0.00603000      -0.00004847       0.98162411      -1.40721759
Zn       4.70901000       0.37493000      -0.00622000      -0.00194378       0.98743543      -1.40598842
Zn       1.56967000       0.37493000      -5.24059000      -0.00065307       0.98743742      -1.40197495
Zn       4.70901000       0.37493000      -5.24077000      -0.00016617       0.98739393      -1.40499037
Zn       3.13933000       1.37281000      -2.62340000      -0.00201351      -0.21703972       0.67900212
Zn       6.27867000       1.37281000      -2.62359000       0.00400829      -0.19712663       0.68546439
Zn       3.13933000       1.37281000      -7.85796000       0.00855671      -0.19654649       0.69104942
Zn       6.27867000       1.37281000      -7.85814000      -0.00452405      -0.21925028       0.68371257
Zn       0.00000000       3.36856000      -0.00594000      -0.09337376      -0.44507561      -0.28159799
Zn       3.13934000       3.36856000      -0.00613000       0.12226902      -0.50434564      -0.25652271
Zn       0.00000000       3.36856000      -5.24050000       0.01003351      -0.47814878      -0.22686251
Zn       3.13934000       3.36856000      -5.24068000      -0.04066776      -0.50381173      -0.25114484
Zn       1.56967000       4.36645000      -2.62331000       0.00215836       0.49914521       0.15607718
Zn       4.70900000       4.36645000      -2.62350000       0.02448314       0.09206255       0.06679461
Zn       1.56967000       4.36645000      -7.85787000      -0.04468364      -0.24653692       0.04621328
Zn       4.70900000       4.36645000      -7.85805000       0.05125373       0.17462895      -0.02999316
Zn       1.75279000       6.24174000     -10.45097000      -0.93836531       0.51130043      -0.30345111
Zn       4.85659000       6.36570000      -0.01135000       0.28573776       0.11357095      -0.10091707
Zn       1.48418000       6.28393000      -5.23170000       0.60291848      -0.76537641       0.10845411
Zn       4.56102000       6.24641000      -5.35075000       1.20066008       0.14402108      -0.20991396
Zn       3.27796000       7.33911000      -2.62588000      -0.43911072      -0.69080261       0.01812460
Zn       0.12463000       7.34803000      -2.74288000      -0.13548776      -0.60507384      -0.45656262
Zn       3.21165000       7.23904000      -7.98916000       0.14449822       0.45368265      -0.01661158
Zn       0.26278000       7.37018000      -7.74066000      -0.68260385      -0.08185464      -0.85517989
Zn       0.05265000       9.41467000      -0.22881000      -0.16858055      -0.02028041       0.14114393
Zn       3.18160000       9.30600000      -0.17038000      -0.18646001       0.24140758      -0.11826389
Zn       6.26146000       9.46245000      -5.48792000      -0.35779508       0.15476022       1.08659702
Zn       2.91632000       9.04114000      -5.50392000      -0.18885550       0.92333213       0.61290433
Zn       1.39772000       9.87704000      -3.02339000       0.83706190       0.59574095      -0.57937680
Zn       4.50711000       9.79582000      -3.24832000       0.08668550       0.68733866      -0.77572930
Zn       1.60647000      10.07229000      -8.43115000      -0.05454530       0.19809569      -0.51707060
Zn       4.65793000       9.95443000      -8.06322000       0.63931471      -0.02741334      -1.03748053
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.42849938 magmom=0.0005991 free_energy=-279.42861519 stress="-0.009319409306162808 0.001929310451713215 0.0011577433510881 0.001929310451713215 0.019226903963071487 -0.003321846924306337 0.0011577433510881 -0.003321846924306337 0.007420228416554861" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00241246       0.01026003       0.72624542
O        4.70901000       0.37493000      -1.99708000       0.00019634       0.01683674       0.72398834
O        1.56967000       0.37493000      -7.23145000       0.00236902       0.02586708       0.72793529
O        4.70901000       0.37493000      -7.23163000      -0.00138378       0.01401389       0.72939950
O        3.13933000       1.37281000      -4.61426000      -0.01162911      -0.11414523       0.09766826
O        6.27867000       1.37281000      -4.61445000       0.00693374      -0.10392327       0.09833084
O        3.13933000       1.37281000      -9.84882000       0.00472234      -0.12264526       0.11272512
O        6.27867000       1.37281000      -9.84900000       0.00852874      -0.11229254       0.11165965
O        0.00000000       3.36856000      -1.99680000       0.13357362      -0.48225021       0.00959157
O        3.13934000       3.36856000      -1.99698000       0.00101914      -0.46096962       0.01532333
O        0.00000000       3.36856000      -7.23136000       0.00976578      -0.45686652       0.04613330
O        3.13934000       3.36856000      -7.23154000       0.05834256      -0.42955281       0.04790605
O        1.56967000       4.36645000      -4.61417000      -0.03372329      -0.29158327       0.11056903
O        4.70900000       4.36645000      -4.61435000      -0.08575654       0.14723851      -0.10596271
O        1.56967000       4.36645000      -9.84873000       0.10110826       0.26966832      -0.08928602
O        4.70900000       4.36645000      -9.84891000       0.14925524       0.50634948       0.04325651
O        1.70785000       6.36528000      -2.09106000      -0.56526723      -0.68162335       0.48170327
O        4.85488000       6.25407000      -2.05913000       0.06749090       0.20706157       0.50418405
O        1.64464000       6.24277000      -7.26180000       1.15593752      -0.35119802       0.55661538
O        4.77876000       6.31008000      -7.20803000       0.35276670      -0.06340725      -1.65378495
O        3.09358000       7.36473000      -4.61629000      -0.06913629      -0.45724868      -0.44561472
O        6.21262000       7.40584000      -4.82140000       0.24701725      -0.10298396      -0.02005893
O        3.31111000       7.32403000     -10.05797000       0.26006526       0.96037554       0.86158610
O        0.27074000       7.48848000      -9.76981000      -0.65298572      -0.54025962      -0.80740777
O        5.98453000       9.22461000      -2.29746000       1.24492503       0.28945550       0.65722312
O        3.05138000       9.23377000      -2.22393000      -0.37986675       0.23873228       0.60723844
O        0.17151000       9.39283000      -7.50456000      -1.02191777      -0.15562480       0.72480579
O        2.99987000       9.08858000      -7.45782000       0.27532204       1.40238810      -0.02533797
O        1.62971000      10.41990000      -4.79120000      -0.69681865      -0.05615816      -1.22199729
O        4.54481000      10.24467000      -5.13955000       0.28622358       0.37858990       0.10619005
O        1.69568000      10.46731000     -10.27634000      -1.14179522       0.12567375      -0.16163920
O        4.65258000      10.26594000      -9.95189000      -0.16130251       0.08904219       0.20526936
Zn       1.56967000       0.37493000      -0.00603000      -0.00220511       0.99224724      -1.41077218
Zn       4.70901000       0.37493000      -0.00622000      -0.00006233       0.99308697      -1.40781080
Zn       1.56967000       0.37493000      -5.24059000      -0.00032316       0.98771626      -1.40302752
Zn       4.70901000       0.37493000      -5.24077000      -0.00020672       0.99383753      -1.40685325
Zn       3.13933000       1.37281000      -2.62340000      -0.00081911      -0.18113085       0.70160593
Zn       6.27867000       1.37281000      -2.62359000       0.00420801      -0.17540212       0.70366965
Zn       3.13933000       1.37281000      -7.85796000       0.00452260      -0.20178652       0.67957983
Zn       6.27867000       1.37281000      -7.85814000      -0.00331527      -0.19353400       0.68081458
Zn       0.00000000       3.36856000      -0.00594000      -0.01838298      -0.42073340      -0.29389565
Zn       3.13934000       3.36856000      -0.00613000       0.04584906      -0.46137354      -0.29516134
Zn       0.00000000       3.36856000      -5.24050000      -0.10047229      -0.52370379      -0.28155468
Zn       3.13934000       3.36856000      -5.24068000       0.08049754      -0.56069308      -0.26456374
Zn       1.56967000       4.36645000      -2.62331000       0.05020706       0.53595995       0.35269284
Zn       4.70900000       4.36645000      -2.62350000      -0.00453384       0.18716651       0.12747536
Zn       1.56967000       4.36645000      -7.85787000      -0.03736426      -0.03097276       0.04611809
Zn       4.70900000       4.36645000      -7.85805000       0.06647319       0.22490221       0.05386826
Zn       1.80435000       6.27974000     -10.42798000      -1.59369072      -0.18236673      -0.80298908
Zn       4.90858000       6.34642000     -10.41655000       1.20340386      -0.11460991      -0.59354558
Zn       1.50970000       6.20947000      -5.18621000       0.05103102       1.00256347      -0.37912091
Zn       4.57779000       6.23917000      -5.35253000       0.36177070       0.50832897       1.43034650
Zn       3.31696000       7.33827000      -2.62598000      -0.04361866      -0.85500571      -0.12478400
Zn       0.11331000       7.28622000      -2.82813000      -0.20256467      -0.08832796       0.17308104
Zn       3.27468000       7.29069000      -7.98548000      -0.30245612      -0.96294081      -0.38970043
Zn       0.23838000       7.34472000      -7.77366000      -1.25018613       0.54994954      -0.57014931
Zn       6.23556000       9.53445000      -0.19888000       0.44793436      -0.46335923      -0.56500282
Zn       3.11899000       9.29743000      -0.23125000       0.80610272      -0.20081943      -0.10894643
Zn       6.26115000       9.55391000      -5.53201000       0.76782644      -0.25216687       0.27861379
Zn       2.96448000       9.16597000      -5.46417000      -0.22492168      -0.05687677      -0.38137073
Zn       1.44610000       9.89958000      -3.07666000      -0.91691139      -0.37743452       1.38370312
Zn       4.45241000       9.83826000      -3.32649000       0.79261056       0.44657719       0.10668296
Zn       1.59441000      10.14914000      -8.47053000       0.45487049      -0.40497537       0.31983365
Zn       4.66227000       9.97857000      -8.08502000       0.01833421      -0.41294279      -0.13329536
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.42210716 magmom=0.0005677 free_energy=-279.42231002 stress="-0.008980264462238744 -2.482085900126499e-05 -0.000739236601398297 -2.482085900126499e-05 0.022062244918010482 -0.004089453219413748 -0.000739236601398297 -0.004089453219413748 0.007449686273689509" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00142431       0.01515198       0.71353491
O        4.70901000       0.37493000      -1.99708000      -0.00010564       0.00992095       0.71266024
O        1.56967000       0.37493000      -7.23145000       0.00151998       0.01535208       0.74126469
O        4.70901000       0.37493000      -7.23163000      -0.00028679       0.00987949       0.74321162
O        3.13933000       1.37281000      -4.61426000      -0.00879174      -0.07813033       0.09760170
O        6.27867000       1.37281000      -4.61445000       0.00346738      -0.07401605       0.09822374
O        3.13933000       1.37281000      -9.84882000       0.00370801      -0.13871853       0.11100337
O        6.27867000       1.37281000      -9.84900000       0.00997220      -0.14356005       0.10970835
O        0.00000000       3.36856000      -1.99680000       0.05596539      -0.51463008      -0.05593919
O        3.13934000       3.36856000      -1.99698000       0.07077650      -0.49579477      -0.05037136
O        0.00000000       3.36856000      -7.23136000       0.04801083      -0.50926143       0.11617984
O        3.13934000       3.36856000      -7.23154000       0.08842138      -0.48875089       0.11387088
O        1.56967000       4.36645000      -4.61417000      -0.05400465      -0.46252271       0.14892092
O        4.70900000       4.36645000      -4.61435000      -0.11011719       0.31092812       0.02796714
O        1.56967000       4.36645000      -9.84873000       0.16908104       0.36119200      -0.07977964
O        4.70900000       4.36645000      -9.84891000       0.12809424       0.26701079       0.04949162
O        1.67217000       6.24968000      -2.09076000       0.07510297       0.68909053       0.26048622
O        4.86531000       6.27464000      -1.88617000      -0.08687155      -0.03635023      -1.21714700
O        1.69787000       6.25091000      -7.22401000       0.27553656       0.36462117       0.00970198
O        4.84631000       6.27051000      -7.28873000      -0.38339114       0.21308476       0.03575707
O        3.07536000       7.38905000      -4.69574000       0.18142945      -0.03380956       0.39560390
O        6.14321000       7.38393000      -4.78412000       0.84478081       0.08281052      -0.31541419
O        3.43188000       7.41735000     -10.03458000      -1.15415706      -0.21033846       0.50601852
O        0.23662000       7.39514000      -9.81572000       0.24490393       0.20217485      -0.23819001
O        6.15278000       9.26898000      -2.18644000      -0.85146948      -0.11100685      -0.63875092
O        2.99442000       9.26592000      -2.19973000       1.28382340      -0.21786872      -0.80251509
O        0.01067000       9.33018000      -7.51040000       1.41243161      -0.03896311       0.52167714
O        3.02485000       9.26166000      -7.48905000      -0.61008979      -0.26096836       0.59579442
O        1.57000000      10.42249000      -4.90981000       0.33332370       0.20752953       0.97620723
O        4.65733000      10.39675000      -5.12110000      -0.85374967       0.13860025      -0.07032393
O        1.51896000      10.46422000     -10.30024000       0.83282149       0.06202054       0.01037558
O        4.57602000      10.33748000      -9.88164000      -0.26737042       0.04984913      -1.57525072
Zn       1.56967000       0.37493000      -0.00603000      -0.00187172       0.99966579      -1.40065158
Zn       4.70901000       0.37493000      -0.00622000      -0.00165841       1.00118581      -1.40141997
Zn       1.56967000       0.37493000      -5.24059000       0.00000820       0.98248091      -1.41690821
Zn       4.70901000       0.37493000      -5.24077000      -0.00143423       0.98596491      -1.41879433
Zn       3.13933000       1.37281000      -2.62340000       0.00272806      -0.17800730       0.71880484
Zn       6.27867000       1.37281000      -2.62359000      -0.00046373      -0.17615565       0.72051369
Zn       3.13933000       1.37281000      -7.85796000       0.00469740      -0.18182264       0.67178221
Zn       6.27867000       1.37281000      -7.85814000      -0.00255695      -0.17657781       0.67302416
Zn       0.00000000       3.36856000      -0.00594000      -0.02554709      -0.40405743      -0.25394574
Zn       3.13934000       3.36856000      -0.00613000       0.05600934      -0.37480470      -0.25477826
Zn       0.00000000       3.36856000      -5.24050000      -0.05536640      -0.59369100      -0.36179297
Zn       3.13934000       3.36856000      -5.24068000       0.04573866      -0.62662786      -0.34918269
Zn       1.56967000       4.36645000      -2.62331000       0.01100423      -0.10401882       0.32485298
Zn       4.70900000       4.36645000      -2.62350000       0.02618881       0.31857464       0.37910222
Zn       1.56967000       4.36645000      -7.85787000      -0.01660315       0.20447032       0.04934806
Zn       4.70900000       4.36645000      -7.85805000       0.02746518      -0.00654639      -0.05021992
Zn       1.77137000       6.31036000     -10.45067000      -0.11774561       0.18112490      -0.43238186
Zn       5.01824000       6.32197000     -10.38705000      -0.04426180      -0.27253733      -0.23277466
Zn       1.53925000       6.19040000      -5.16689000      -0.20562957       1.26193210      -0.82103549
Zn       4.61799000       6.25853000      -5.29363000       0.06157877       0.17834651      -0.22023908
Zn       3.34488000       7.28921000      -2.63187000      -0.53047640      -0.47772860      -0.06776924
Zn       0.09197000       7.22222000      -2.89374000      -0.08543119       0.21416528       1.31709108
Zn       3.31365000       7.29793000      -8.00153000      -0.65191605      -0.10841337      -0.01404039
Zn       0.15563000       7.34289000      -7.83585000       0.20742802      -0.11897861      -0.10691124
Zn       6.16345000       9.61978000      -0.20046000      -0.58987945      -0.57002135      -0.52020364
Zn       3.09857000       9.28468000      -0.28652000       0.30981959       0.70148880       1.06619219
Zn       0.02079000       9.62175000      -5.55547000       0.05682008      -0.83557648      -0.44328429
Zn       2.99933000       9.28172000      -5.44708000       0.28846976      -0.28491553      -0.99033735
Zn       1.44425000       9.90850000      -3.06986000      -0.79712986       0.34050532      -0.25455649
Zn       4.44284000       9.90079000      -3.38766000       0.85317407      -0.34852999       2.00198767
Zn       1.60446000      10.19465000      -8.48801000      -0.13366200      -0.88960252       0.80685094
Zn       4.66614000       9.97992000      -8.10794000      -0.37368666       0.17418154       0.23009835
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-278.8614251 magmom=0.0001026 free_energy=-278.86154262 stress="-0.009775019711734395 -0.0029405968598190642 0.0006603397067869635 -0.0029405968598190642 0.023471640624254456 -0.004894429657876581 0.0006603397067869635 -0.004894429657876581 0.008878897622970483" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00210706       0.02837050       0.71484979
O        4.70901000       0.37493000      -1.99708000      -0.00036562       0.02293310       0.71441454
O        1.56967000       0.37493000      -7.23145000      -0.00327317       0.01950483       0.73661706
O        4.70901000       0.37493000      -7.23163000       0.00689585       0.02029527       0.73850949
O        3.13933000       1.37281000      -4.61426000       0.00098407      -0.08536826       0.10641367
O        6.27867000       1.37281000      -4.61445000      -0.00258221      -0.08169150       0.10260306
O        3.13933000       1.37281000      -9.84882000       0.01364650      -0.11905430       0.10233183
O        6.27867000       1.37281000      -9.84900000       0.00120334      -0.13827832       0.10691053
O        0.00000000       3.36856000      -1.99680000       0.01489718      -0.47819850      -0.03835744
O        3.13934000       3.36856000      -1.99698000       0.09270527      -0.42509393      -0.04472811
O        0.00000000       3.36856000      -7.23136000       0.07409303      -0.41114647       0.09861115
O        3.13934000       3.36856000      -7.23154000       0.13422623      -0.52399548       0.09080407
O        1.56967000       4.36645000      -4.61417000      -0.04317731      -0.05794507       0.12648155
O        4.70900000       4.36645000      -4.61435000      -0.04827901       0.47722323      -0.03342840
O        1.56967000       4.36645000      -9.84873000       0.12121875       0.44124282      -0.05484185
O        4.70900000       4.36645000      -9.84891000       0.13996635       0.30954952      -0.12775519
O        1.63626000       6.25552000      -2.02810000       0.30469268       0.41079114      -0.39544881
O        4.86100000       6.28740000      -1.93211000       0.03529616      -0.54921631      -0.18690841
O        1.84113000       6.31284000      -7.17414000      -1.14082689      -0.20605683      -0.65248594
O        4.84642000       6.26980000      -7.42029000      -0.10830589      -0.01595488       1.21837090
O        3.10716000       7.39966000      -4.70306000       0.47992465       0.12714822       0.38812160
O        6.26051000       7.37571000      -4.81210000      -0.01945620       0.18775621       0.04982182
O        3.31584000       7.49496000      -9.89989000       0.06941402      -0.69779921      -1.12813878
O        0.24743000       7.36588000      -9.91640000      -0.01606083       1.35979799       0.83116506
O        6.17039000       9.29489000      -2.18717000      -0.89268695      -0.51365824      -0.47252321
O        3.16763000       9.25268000      -2.30813000      -1.26787032      -0.67813102       0.73352735
O        0.07203000       9.26860000      -7.43529000      -0.38266041       0.41381274      -1.30311173
O        2.96035000       9.44613000      -7.40166000       0.73944679      -0.68921225      -0.37027577
O        1.56928000      10.47924000      -4.85601000       0.30616797      -0.02091785       0.61075453
O        4.62457000      10.59258000      -5.10837000       0.55149133      -0.95049929       0.25436776
O        1.47280000      10.47385000     -10.32098000       0.32522708      -0.39295055       0.66459961
O        4.44461000      10.43392000     -10.07966000       0.81345472       0.07697153       1.62540770
Zn       1.56967000       0.37493000      -0.00603000      -0.00180198       0.99516091      -1.39897866
Zn       4.70901000       0.37493000      -0.00622000      -0.00083038       0.99098010      -1.39938029
Zn       1.56967000       0.37493000      -5.24059000       0.00168837       0.97992439      -1.41731005
Zn       4.70901000       0.37493000      -5.24077000      -0.00241480       0.97865031      -1.41738626
Zn       3.13933000       1.37281000      -2.62340000       0.00207986      -0.20451534       0.70141441
Zn       6.27867000       1.37281000      -2.62359000       0.00028541      -0.19951981       0.70589873
Zn       3.13933000       1.37281000      -7.85796000       0.00310437      -0.17428004       0.68384407
Zn       6.27867000       1.37281000      -7.85814000       0.00182711      -0.20311671       0.67278546
Zn       0.00000000       3.36856000      -0.00594000       0.07893751      -0.49914114      -0.23640584
Zn       3.13934000       3.36856000      -0.00613000      -0.03378298      -0.34711548      -0.23368099
Zn       0.00000000       3.36856000      -5.24050000       0.02760905      -0.54552106      -0.32550842
Zn       3.13934000       3.36856000      -5.24068000      -0.03361191      -0.54828124      -0.35517100
Zn       1.56967000       4.36645000      -2.62331000       0.02275224      -0.07220287       0.21313803
Zn       4.70900000       4.36645000      -2.62350000       0.01644579       0.11019021       0.32438580
Zn       1.56967000       4.36645000      -7.85787000       0.12327212       0.66087692       0.15516694
Zn       4.70900000       4.36645000      -7.85805000      -0.06946807      -0.19357831       0.02854538
Zn       1.72268000       6.35203000      -0.03808000       0.99969589      -0.35708880      -0.07259982
Zn       5.13737000       6.26958000     -10.37635000      -2.06097998      -0.43407124      -0.65091816
Zn       1.56331000       6.24548000      -5.19477000       0.21228221       0.46161165      -0.68416703
Zn       4.66932000       6.29497000      -5.22634000      -0.04321969       0.14178372      -0.81379358
Zn       3.34350000       7.20345000      -2.64578000      -0.99385406       0.57851660      -0.35829302
Zn       0.06218000       7.16194000      -2.89414000       0.24165004       0.78664250       0.90347013
Zn       3.31716000       7.29220000      -8.01976000      -0.90512985       0.26307723       0.62775907
Zn       0.06791000       7.33880000      -7.91851000       1.43144131      -0.22703806       0.08341539
Zn       6.05374000       9.68426000      -0.23743000       0.38288788      -0.18907173      -0.55000843
Zn       3.09227000       9.30579000      -0.29958000      -0.74003145       0.11627901      -0.17655530
Zn       0.06617000       9.65345000      -5.59879000      -0.92093210       0.12483376       0.89604351
Zn       3.05435000       9.40058000      -5.48184000       0.10490518      -0.14592938       0.28248427
Zn       1.39864000       9.93322000      -3.06386000       0.63798257       0.04543871       0.12241124
Zn       4.49202000       9.95887000      -3.35027000       1.59902677       0.41805712       0.07564858
Zn       1.60699000      10.19399000      -8.46497000      -0.48063282      -0.34080204      -0.54113611
Zn       4.65315000       9.98575000      -8.12927000       0.09730216       0.16902127      -1.05179749
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-278.7068831 magmom=6e-07 free_energy=-278.70700084 stress="-0.007095405557923868 -0.0002792301137040784 0.0016806950900678129 -0.0002792301137040784 0.02593731262240623 -0.0024153475464320047 0.0016806950900678129 -0.0024153475464320047 0.006219201716365477" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00405111       0.01650208       0.73783236
O        4.70901000       0.37493000      -1.99708000      -0.00122865       0.03641046       0.73327493
O        1.56967000       0.37493000      -7.23145000      -0.00159625       0.02061230       0.71664527
O        4.70901000       0.37493000      -7.23163000       0.00295578       0.02083508       0.71733130
O        3.13933000       1.37281000      -4.61426000       0.00375673      -0.13178701       0.11293173
O        6.27867000       1.37281000      -4.61445000      -0.00025329      -0.13168881       0.10931792
O        3.13933000       1.37281000      -9.84882000       0.02746367      -0.06959833       0.09816329
O        6.27867000       1.37281000      -9.84900000      -0.01291811      -0.09839436       0.10175219
O        0.00000000       3.36856000      -1.99680000       0.12557983      -0.47885498       0.07865929
O        3.13934000       3.36856000      -1.99698000       0.00222460      -0.39750784       0.06227646
O        0.00000000       3.36856000      -7.23136000       0.05855234      -0.40026988      -0.01223603
O        3.13934000       3.36856000      -7.23154000       0.08540382      -0.45065646      -0.02378453
O        1.56967000       4.36645000      -4.61417000       0.03965590       0.50582233       0.00322949
O        4.70900000       4.36645000      -4.61435000       0.03821462       0.44920514      -0.13659378
O        1.56967000       4.36645000      -9.84873000      -0.01629491       0.61981736      -0.18916504
O        4.70900000       4.36645000      -9.84891000       0.18917599       0.27192461      -0.01566679
O        1.65024000       6.36032000      -2.03931000      -0.48271692      -1.01572808      -0.38525213
O        4.85677000       6.18661000      -2.05185000      -0.03505150       0.27156869       1.09739882
O        1.75076000       6.35431000      -7.25837000      -0.85341124      -0.45418025      -0.31917880
O        4.81001000       6.28327000      -7.30357000      -0.01131234       0.17539235       0.30096970
O        3.24843000       7.44015000      -4.63255000      -0.44833866      -0.04550767      -0.68415675
O        0.12234000       7.42831000      -4.83068000      -0.89574869       0.41838441       0.67847457
O        3.18140000       7.43293000      -9.95406000       1.36596576       0.10640598      -0.08410594
O        0.24075000       7.59447000      -9.90037000      -1.01854287      -0.93478208      -0.99447266
O        6.00496000       9.21420000      -2.29281000       1.29782786      -0.12818498       0.98098943
O        3.15770000       9.10964000      -2.32679000      -0.68516787       0.87798251       0.54033518
O        0.09284000       9.29667000      -7.56524000      -0.85979903       0.42378971       0.87055634
O        3.01679000       9.50313000      -7.37975000       0.22251202      -0.86888867      -0.68479238
O        1.66049000      10.56674000      -4.68936000      -0.48221786      -0.20930969      -1.74645673
O        4.69454000      10.63169000      -5.04419000       0.59096403      -0.53708008      -0.02709130
O        1.50208000      10.41556000     -10.23573000      -0.90776082      -0.01052642      -1.26638518
O        4.43652000      10.55857000     -10.00777000       0.05989914      -0.27903696      -0.00549921
Zn       1.56967000       0.37493000      -0.00603000      -0.00844840       0.98371548      -1.41484999
Zn       4.70901000       0.37493000      -0.00622000       0.00499212       0.97140292      -1.40873637
Zn       1.56967000       0.37493000      -5.24059000      -0.00050272       0.98748765      -1.40143023
Zn       4.70901000       0.37493000      -5.24077000      -0.00217480       0.98819200      -1.40164169
Zn       3.13933000       1.37281000      -2.62340000      -0.00590850      -0.21477954       0.66797200
Zn       6.27867000       1.37281000      -2.62359000       0.00723054      -0.20305294       0.67571756
Zn       3.13933000       1.37281000      -7.85796000      -0.00345409      -0.19543331       0.71104852
Zn       6.27867000       1.37281000      -7.85814000       0.00510647      -0.21012951       0.69757524
Zn       0.00000000       3.36856000      -0.00594000       0.23689636      -0.68852027      -0.29568234
Zn       3.13934000       3.36856000      -0.00613000      -0.17354856      -0.42702271      -0.30357365
Zn       0.00000000       3.36856000      -5.24050000       0.00482063      -0.38599122      -0.23188557
Zn       3.13934000       3.36856000      -5.24068000      -0.00795581      -0.38382691      -0.24862330
Zn       1.56967000       4.36645000      -2.62331000       0.01073396       0.18748321       0.06321050
Zn       4.70900000       4.36645000      -2.62350000      -0.06355507      -0.71664292      -0.14776394
Zn       1.56967000       4.36645000      -7.85787000       0.09438751       0.62111449       0.15732313
Zn       4.70900000       4.36645000      -7.85805000      -0.05707042       0.08353766       0.33264607
Zn       1.70989000       6.38680000      -0.11217000      -0.17839993      -0.24494724       0.64188929
Zn       5.17405000       6.18727000     -10.40017000      -0.97800637       1.19981368      -0.56619007
Zn       1.61169000       6.34694000      -5.27572000       0.94172052      -0.19453242      -0.30029702
Zn       4.73493000       6.34844000      -5.19319000       0.38327794      -0.09969530      -0.79714623
Zn       3.28439000       7.12672000      -2.68287000       0.02172629       1.07973909      -0.19459954
Zn       0.03941000       7.13588000      -2.83838000       0.29434630       1.16278540      -0.34136249
Zn       3.26823000       7.30017000      -8.01176000      -0.29234864       0.22459316       0.02347994
Zn       0.04032000       7.31724000      -8.01435000       0.79577074      -0.15398226       0.89128511
Zn       5.93661000       9.74714000      -0.31938000       1.49462909      -0.34745077      -0.24072954
Zn       3.04950000       9.34534000      -0.31696000      -0.03796968      -0.05934014      -0.27140111
Zn       0.07109000       9.69104000      -5.61227000       0.22129265       0.13462897       0.35177171
Zn       3.13012000       9.54125000      -5.50926000      -0.24097750      -0.08929044       1.16919496
Zn       1.36807000       9.95959000      -3.03609000       0.46731749      -1.09007740       1.54845145
Zn       4.63640000      10.04659000      -3.27758000      -0.91352421      -0.22164746       0.03144170
Zn       1.58488000      10.16472000      -8.45530000       0.01207413      -0.34012124       0.39341797
Zn       4.64197000      10.00492000      -8.21727000       0.56567779       0.06931986      -0.15581312
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-278.57611671 magmom=-0.0001242 free_energy=-278.57675306 stress="-0.007131012499917263 0.0009728278703890573 9.789935014884971e-05 0.0009728278703890573 0.026373126022087065 -0.003943467872378032 9.789935014884971e-05 -0.003943467872378032 0.008988912765940169" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00634955      -0.00317546       0.74642336
O        4.70901000       0.37493000      -1.99708000      -0.00351527       0.01852274       0.74198363
O        1.56967000       0.37493000      -7.23145000       0.00504801       0.02106060       0.71003810
O        4.70901000       0.37493000      -7.23163000      -0.00528885       0.02028893       0.70776183
O        3.13933000       1.37281000      -4.61426000       0.00868833      -0.15538116       0.09916551
O        6.27867000       1.37281000      -4.61445000      -0.00054948      -0.16248893       0.10053458
O        3.13933000       1.37281000      -9.84882000       0.02582616      -0.07643463       0.11342490
O        6.27867000       1.37281000      -9.84900000      -0.01255337      -0.11603266       0.11110253
O        0.00000000       3.36856000      -1.99680000       0.10600309      -0.58047550       0.11358662
O        3.13934000       3.36856000      -1.99698000      -0.00854724      -0.47351941       0.09548877
O        0.00000000       3.36856000      -7.23136000      -0.01423299      -0.42203104      -0.05077003
O        3.13934000       3.36856000      -7.23154000       0.01315922      -0.33820420      -0.07542486
O        1.56967000       4.36645000      -4.61417000       0.10290992       0.80698998      -0.30759716
O        4.70900000       4.36645000      -4.61435000       0.08256688       0.58734785      -0.06398738
O        1.56967000       4.36645000      -9.84873000      -0.02645613       0.74648924      -0.28785937
O        4.70900000       4.36645000      -9.84891000       0.17673989       0.11554018       0.23956851
O        1.59148000       6.27784000      -2.12044000       0.14917812      -0.35556701       0.42283278
O        4.84343000       6.15240000      -1.96901000      -0.42892816       0.93141244      -0.19410757
O        1.50963000       6.31128000      -7.39779000       1.36448032      -0.01742635       0.69737987
O        4.76229000       6.32875000      -7.14257000      -0.22455179       0.04853624      -1.50611875
O        3.30129000       7.47804000      -4.67803000      -0.77372622       0.02023740      -0.26062974
O        0.11617000       7.55063000      -4.73097000       0.28650675      -0.33413774      -0.17415718
O        3.29733000       7.37602000     -10.05001000      -0.01149841       0.08349340       0.65168865
O        0.03757000       7.66336000     -10.03020000       0.40952469      -1.12380347       0.18177729
O        6.04926000       9.11904000      -2.23163000       0.07297271       0.63804097       0.08977579
O        2.98361000       9.11137000      -2.23576000       0.96495970       0.63900424      -0.86220121
O        6.25021000       9.39931000      -7.55560000       0.80421885      -0.43109276       0.82963167
O        3.10488000       9.37015000      -7.46877000      -0.89218109      -0.46760985       0.54681313
O        1.64590000      10.59110000      -4.78664000      -0.28318099      -0.61862715       0.70687567
O        4.84912000      10.57022000      -4.97141000      -1.27633534       0.56131467       0.14366794
O        1.37233000      10.34633000     -10.33014000       0.36680021       0.24494816       0.69282652
O        4.45437000      10.65851000      -9.98091000      -0.58727340      -0.20768535      -1.70592501
Zn       1.56967000       0.37493000      -0.00603000      -0.01143591       0.99318485      -1.42287840
Zn       4.70901000       0.37493000      -0.00622000       0.00852979       0.98123713      -1.41750597
Zn       1.56967000       0.37493000      -5.24059000      -0.00311593       1.00900014      -1.38355795
Zn       4.70901000       0.37493000      -5.24077000       0.00132532       1.00773545      -1.38308012
Zn       3.13933000       1.37281000      -2.62340000      -0.00569420      -0.17464952       0.66965300
Zn       6.27867000       1.37281000      -2.62359000       0.00639863      -0.15444223       0.67836440
Zn       3.13933000       1.37281000      -7.85796000      -0.00561777      -0.22115550       0.69411180
Zn       6.27867000       1.37281000      -7.85814000       0.00339389      -0.19370905       0.69301388
Zn       0.00000000       3.36856000      -0.00594000       0.24777082      -0.69403907      -0.32982412
Zn       3.13934000       3.36856000      -0.00613000      -0.18204685      -0.42255836      -0.34238826
Zn       0.00000000       3.36856000      -5.24050000       0.03129719      -0.29149388      -0.17586189
Zn       3.13934000       3.36856000      -5.24068000      -0.02213247      -0.29840684      -0.14894840
Zn       1.56967000       4.36645000      -2.62331000      -0.04817437      -0.32439017      -0.16465986
Zn       4.70900000       4.36645000      -2.62350000      -0.04640921      -0.77209411      -0.28939559
Zn       1.56967000       4.36645000      -7.85787000      -0.01209223       0.00732655      -0.02670975
Zn       4.70900000       4.36645000      -7.85805000       0.00460166       0.40918054       0.44661030
Zn       1.69657000       6.40864000      -0.15669000      -0.10561340       0.12205082       0.67115739
Zn       5.14889000       6.16150000     -10.45592000      -1.24404193       1.11302357      -0.20369404
Zn       1.70121000       6.44535000      -5.37372000      -0.25004084      -0.01052645       0.25051202
Zn       4.82089000       6.39728000      -5.19987000       0.37671647      -0.28982130      -0.08433893
Zn       3.22178000       7.10617000      -2.73189000       0.48979069       0.86827267       0.04911136
Zn       0.02823000       7.16833000      -2.79440000      -0.32516889       0.46108968      -0.28913939
Zn       3.19993000       7.31872000      -7.99816000       0.09064359      -0.17266160      -0.31016504
Zn       0.05188000       7.29234000      -8.07353000      -0.96192350       0.76993061      -0.07458568
Zn       5.89072000       9.79167000      -0.41176000       0.50257872      -0.53536615       0.70171557
Zn       2.99997000       9.38110000      -0.34384000       0.32118681      -0.01534038       0.85306027
Zn       0.09101000       9.73129000      -5.60623000       1.15583459      -0.83652370      -0.28242364
Zn       3.19651000       9.67565000      -5.48408000      -0.29406616      -0.42172215      -0.00856418
Zn       1.36957000       9.93805000      -2.94759000       0.87337381      -0.12502469      -0.95530748
Zn       4.75154000      10.12468000      -3.20270000      -1.19761278      -1.04758835       0.64243134
Zn       1.55931000      10.11560000      -8.43973000      -0.04321578      -0.39248601      -0.66784542
Zn       4.66019000      10.02530000      -8.30893000       0.24784656       0.05243313       0.35756341
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-278.59862044 magmom=-1.98e-05 free_energy=-278.60060447 stress="-0.007403393974178256 -0.0015785898365793956 -0.001881830399256816 -0.0015785898365793956 0.024855027262921853 -0.006243238460816767 -0.001881830399256816 -0.006243238460816767 0.008955094933813182" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00183160       0.01213732       0.73586289
O        4.70901000       0.37493000      -1.99708000      -0.00201561      -0.00481035       0.73762272
O        1.56967000       0.37493000      -7.23145000       0.00214697       0.01342372       0.71125244
O        4.70901000       0.37493000      -7.23163000      -0.00219036       0.01539624       0.71009280
O        3.13933000       1.37281000      -4.61426000       0.02155786      -0.17535145       0.10303842
O        6.27867000       1.37281000      -4.61445000      -0.01188580      -0.18613834       0.10568006
O        3.13933000       1.37281000      -9.84882000       0.01930952      -0.12126041       0.11133744
O        6.27867000       1.37281000      -9.84900000      -0.00858715      -0.13430751       0.10816716
O        0.00000000       3.36856000      -1.99680000      -0.08363868      -0.48861722       0.08996317
O        3.13934000       3.36856000      -1.99698000       0.10194703      -0.47118462       0.07950583
O        0.00000000       3.36856000      -7.23136000      -0.06956834      -0.39417897      -0.04287707
O        3.13934000       3.36856000      -7.23154000       0.05249679      -0.34187442      -0.05740322
O        1.56967000       4.36645000      -4.61417000       0.09830056       0.68586903      -0.36388228
O        4.70900000       4.36645000      -4.61435000       0.14754275       0.90987601      -0.06137077
O        1.56967000       4.36645000      -9.84873000       0.00131835       0.73143573      -0.25533023
O        4.70900000       4.36645000      -9.84891000       0.16667187       0.14089791       0.07133864
O        1.55916000       6.17830000      -2.10776000       0.27465648       1.51048411       0.29806725
O        4.74809000       6.29243000      -1.95655000      -0.02363269      -0.38587682      -1.13112400
O        1.53316000       6.28499000      -7.39399000       0.17606756       0.49197680       0.20151587
O        4.69781000       6.37418000      -7.26225000       0.63529193      -0.31108357      -0.06412537
O        3.22241000       7.50967000      -4.76426000       0.85717189       0.01317629       0.56310924
O        0.14127000       7.59225000      -4.67814000       0.04445079      -0.45013292      -0.57753851
O        3.38851000       7.35936000     -10.00808000      -1.24310462       0.35586004      -0.04163613
O        6.25891000       7.53055000     -10.10473000       1.64960734       0.46382676       0.90411685
O        6.13150000       9.14857000      -2.16851000      -0.19512666       0.15106965      -0.81119675
O        3.05069000       9.24749000      -2.29224000       1.29319323      -0.19820124       0.11383633
O        6.25153000       9.41198000      -7.42999000      -0.25371159      -0.28333351      -1.47879340
O        3.03467000       9.20547000      -7.45796000       0.28874163       1.54608947       0.03259881
O        1.59224000      10.50548000      -4.74949000       0.60858330       0.17424089       0.70764628
O        4.79059000      10.61109000      -4.89376000       0.54778938       0.20886630      -0.02612130
O        1.32850000      10.34023000     -10.29595000       0.39081847       0.18001694       0.57115067
O        4.36586000      10.68466000     -10.22409000       0.19219835      -0.54012150       1.39345809
Zn       1.56967000       0.37493000      -0.00603000      -0.00650689       1.00688032      -1.40457267
Zn       4.70901000       0.37493000      -0.00622000       0.00441364       0.99575451      -1.40550502
Zn       1.56967000       0.37493000      -5.24059000      -0.00264077       1.02252231      -1.37939858
Zn       4.70901000       0.37493000      -5.24077000       0.00086150       1.01195625      -1.37764787
Zn       3.13933000       1.37281000      -2.62340000       0.00063325      -0.16293659       0.66228547
Zn       6.27867000       1.37281000      -2.62359000      -0.00178046      -0.16030041       0.66311191
Zn       3.13933000       1.37281000      -7.85796000      -0.00287223      -0.19622274       0.68482933
Zn       6.27867000       1.37281000      -7.85814000       0.00061203      -0.18432435       0.68241094
Zn       0.00000000       3.36856000      -0.00594000       0.22118107      -0.57661337      -0.26045070
Zn       3.13934000       3.36856000      -0.00613000      -0.17074141      -0.37738160      -0.28282806
Zn       0.00000000       3.36856000      -5.24050000       0.17689608      -0.26278181      -0.15062036
Zn       3.13934000       3.36856000      -5.24068000      -0.16160720      -0.23910047      -0.14430367
Zn       1.56967000       4.36645000      -2.62331000      -0.02092662      -1.04504452      -0.49408797
Zn       4.70900000       4.36645000      -2.62350000       0.00146195      -0.03690726      -0.03201856
Zn       1.56967000       4.36645000      -7.85787000      -0.00339690      -0.19813336      -0.10585680
Zn       4.70900000       4.36645000      -7.85805000      -0.02479705       0.43751397       0.30362423
Zn       1.68018000       6.43010000      -0.15790000       0.30198026      -0.03137686       0.72768424
Zn       5.05651000       6.18820000      -0.04255000      -1.71260244      -0.25631111       0.20314541
Zn       1.76343000       6.52276000      -5.44498000      -1.01336996      -0.56408273       0.34976532
Zn       4.90836000       6.42472000      -5.21868000      -0.45447262      -0.09442033      -0.52019947
Zn       3.19187000       7.13573000      -2.77291000      -0.22381912       0.78895203      -0.26612727
Zn       0.00685000       7.22009000      -2.77130000       0.02573254      -0.15125849       0.05854987
Zn       3.14649000       7.32298000      -8.00423000       0.19541693      -0.52753980      -0.46003830
Zn       0.02167000       7.30307000      -8.11948000      -0.51589518       0.08508400       0.16416724
Zn       5.88166000       9.80119000      -0.45002000       0.34013579      -0.32315568       1.39712814
Zn       2.97393000       9.40654000      -0.33092000       0.11065524      -0.57933871       0.09810406
Zn       0.15090000       9.72738000      -5.60400000      -0.74003732      -0.43468249       0.94179209
Zn       3.23192000       9.76358000      -5.46049000      -0.87193053      -0.93165208      -0.40030653
Zn       1.41169000       9.91144000      -2.91784000       0.56488341       0.27783360      -1.22435668
Zn       4.78069000      10.13757000      -3.11132000      -1.20771117      -0.79698368       0.08431529
Zn       1.53715000      10.05246000      -8.45389000       0.11860507      -0.47800950      -0.03693902
Zn       4.68680000      10.04286000      -8.37370000      -0.60659309      -0.13610945      -0.51361793
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-278.75950734 magmom=-9.19e-05 free_energy=-278.76025354 stress="-0.011023882935690883 -0.0016230596279089085 0.001134612979867544 -0.0016230596279089085 0.025716840175477363 -0.001578315172728802 0.001134612979867544 -0.001578315172728802 0.003924842984452068" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00181478       0.02563037       0.73943220
O        4.70901000       0.37493000      -1.99708000       0.00276589       0.02655968       0.73974295
O        1.56967000       0.37493000      -7.23145000       0.00065233       0.01772189       0.70736746
O        4.70901000       0.37493000      -7.23163000       0.00086481       0.02147384       0.70680173
O        3.13933000       1.37281000      -4.61426000       0.02243415      -0.19307326       0.11919645
O        6.27867000       1.37281000      -4.61445000      -0.01013027      -0.20067604       0.12194090
O        3.13933000       1.37281000      -9.84882000       0.02457142      -0.12025286       0.09842574
O        6.27867000       1.37281000      -9.84900000      -0.01497945      -0.11839027       0.09603948
O        0.00000000       3.36856000      -1.99680000      -0.05294190      -0.26929622       0.10959332
O        3.13934000       3.36856000      -1.99698000       0.05633915      -0.32692086       0.10618913
O        0.00000000       3.36856000      -7.23136000      -0.02233511      -0.35016303      -0.07145201
O        3.13934000       3.36856000      -7.23154000       0.07876049      -0.35515291      -0.07315472
O        1.56967000       4.36645000      -4.61417000       0.10068725       0.61828265      -0.13538183
O        4.70900000       4.36645000      -4.61435000       0.20102718       0.88752230      -0.22588507
O        1.56967000       4.36645000      -9.84873000       0.08353665       0.63204430      -0.20738982
O        4.70900000       4.36645000      -9.84891000       0.09749420       0.41439353      -0.22602394
O        1.58640000       6.35008000      -2.04601000      -0.09925420      -0.32535549      -0.57514720
O        4.67281000       6.34397000      -2.14327000       0.82800068      -0.82884164       0.94592512
O        1.61565000       6.33510000      -7.34690000      -0.84491657      -0.28402111      -0.68004909
O        4.75011000       6.35132000      -7.41990000      -0.15991642      -0.22316830       0.90309345
O        3.29884000       7.53163000      -4.75098000       0.35313980      -0.17130918      -0.32347447
O        0.18777000       7.53585000      -4.74444000       0.05304987       0.18498729       0.08817842
O        3.24264000       7.41920000      -9.97488000       0.70747308       0.43438139      -0.49914829
O        0.20473000       7.44721000     -10.01461000      -1.80800664       0.28266872      -0.57749714
O        6.19444000       9.21922000      -2.23165000       0.44003718      -0.31424071       0.87207781
O        3.31629000       9.32927000      -2.31114000      -2.83348412      -1.22565507       1.67811020
O        6.21902000       9.35622000      -7.53678000      -0.39681604      -0.01381164       0.65270031
O        3.02027000       9.33440000      -7.43026000       0.72630968       0.26645986      -0.05055498
O        1.64699000      10.45644000      -4.61810000      -0.01360388       0.65912278      -1.89070037
O        4.81097000      10.69926000      -4.82439000       0.59015786      -0.66757195      -0.25316348
O        1.36497000      10.38826000     -10.19287000      -0.41183225       0.13246382      -1.44135325
O        4.32923000      10.60413000     -10.20025000       0.69524204       0.17348888       0.29869290
Zn       1.56967000       0.37493000      -0.00603000      -0.00040636       1.00595680      -1.39607889
Zn       4.70901000       0.37493000      -0.00622000      -0.00084553       0.99269102      -1.39453859
Zn       1.56967000       0.37493000      -5.24059000      -0.00201899       1.02431660      -1.38138526
Zn       4.70901000       0.37493000      -5.24077000       0.00031711       1.01293557      -1.37955812
Zn       3.13933000       1.37281000      -2.62340000      -0.00304843      -0.20668616       0.63190237
Zn       6.27867000       1.37281000      -2.62359000       0.00171006      -0.21992535       0.62576144
Zn       3.13933000       1.37281000      -7.85796000      -0.00400704      -0.19460117       0.69537837
Zn       6.27867000       1.37281000      -7.85814000       0.00426656      -0.19460833       0.69537523
Zn       0.00000000       3.36856000      -0.00594000       0.24963187      -0.50188867      -0.20169892
Zn       3.13934000       3.36856000      -0.00613000      -0.22751920      -0.44057640      -0.22248909
Zn       0.00000000       3.36856000      -5.24050000       0.16538912      -0.22353630      -0.11086656
Zn       3.13934000       3.36856000      -5.24068000      -0.15238267      -0.17214021      -0.11681542
Zn       1.56967000       4.36645000      -2.62331000       0.00604959       0.22068716      -0.29095948
Zn       4.70900000       4.36645000      -2.62350000      -0.03084825       0.00716657      -0.21713339
Zn       1.56967000       4.36645000      -7.85787000      -0.01538749       0.13188411      -0.03133679
Zn       4.70900000       4.36645000      -7.85805000      -0.00885819       0.24635548       0.25647317
Zn       1.68115000       6.44609000      -0.11675000       0.39678612      -1.17118439       0.16534056
Zn       4.87341000       6.22092000      -0.08970000      -0.21364482       0.84273210      -0.00717673
Zn       1.77395000       6.57307000      -5.48887000      -0.17110180      -0.32785649       1.23145740
Zn       4.97034000       6.44387000      -5.26674000      -1.02933808      -0.43159886      -0.62625424
Zn       3.14799000       7.21734000      -2.83124000      -0.42810260       0.87943260      -0.35772879
Zn       6.26478000       7.26767000      -2.75002000       0.30381407      -0.04323031      -0.36132069
Zn       3.10751000       7.30615000      -8.03270000       0.72114732       0.43516766       0.19978676
Zn       6.23762000       7.32511000      -8.15422000       0.37108671      -0.05937275       0.93735788
Zn       5.89780000       9.78851000      -0.41440000       1.09696777      -0.27598114       0.50827150
Zn       2.95250000       9.39820000      -0.31059000      -0.28943197      -0.66414370      -0.48831757
Zn       0.17838000       9.69478000      -5.56155000      -1.11258187      -0.12582264       0.10990622
Zn       3.22654000       9.80032000      -5.45853000       0.39728264      -0.54062961      -0.32219662
Zn       1.49628000       9.89324000      -2.94322000       1.15283247      -0.40176302       1.16580481
Zn       4.74553000      10.11268000      -3.02491000       0.58566854       1.20368423      -2.16046487
Zn       1.52367000       9.95962000      -8.46168000       0.36330859      -0.22026933       1.07079454
Zn       4.67967000      10.05378000      -8.46165000      -0.51924733      -0.37649581       1.01957786
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-278.80506111 magmom=-0.000165 free_energy=-278.80636176 stress="-0.009465299701120193 0.0010770659723759715 0.0020479623391094237 0.0010770659723759715 0.02528110589940772 -0.004113048127434017 0.0020479623391094237 -0.004113048127434017 0.006022035076995676" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00131410       0.02653862       0.74512159
O        4.70901000       0.37493000      -1.99708000      -0.00005062       0.02924533       0.74282291
O        1.56967000       0.37493000      -7.23145000       0.00240487       0.02191784       0.70194361
O        4.70901000       0.37493000      -7.23163000      -0.00192496       0.02608726       0.70017470
O        3.13933000       1.37281000      -4.61426000       0.01525575      -0.20623337       0.11605274
O        6.27867000       1.37281000      -4.61445000      -0.00179385      -0.21490397       0.11563751
O        3.13933000       1.37281000      -9.84882000       0.00871851      -0.11478383       0.10196901
O        6.27867000       1.37281000      -9.84900000      -0.00534631      -0.09769381       0.10162466
O        0.00000000       3.36856000      -1.99680000       0.10163516      -0.33783186       0.13326299
O        3.13934000       3.36856000      -1.99698000      -0.05495890      -0.31289218       0.12251930
O        0.00000000       3.36856000      -7.23136000       0.04530435      -0.36818518      -0.09986895
O        3.13934000       3.36856000      -7.23154000      -0.01214757      -0.30237728      -0.09592624
O        1.56967000       4.36645000      -4.61417000       0.14272175       0.76169302      -0.14308613
O        4.70900000       4.36645000      -4.61435000       0.21740716       0.74895611      -0.38543959
O        1.56967000       4.36645000      -9.84873000       0.19439536       0.81407194      -0.26157048
O        4.70900000       4.36645000      -9.84891000      -0.11214504       0.73686338      -0.30926923
O        1.60546000       6.48179000      -2.07461000       0.05338429      -1.20566528       0.14957311
O        4.73433000       6.25132000      -2.17175000      -0.50487888       0.80733472       0.55273701
O        1.54363000       6.35337000      -7.41617000       0.20110357       0.08600130       0.16428301
O        4.77171000       6.28125000      -7.38842000      -0.89113150       0.46977870       0.45135082
O        3.45921000       7.52973000      -4.79366000      -0.96436487       0.22908202      -0.42901285
O        0.23496000       7.51576000      -4.79976000      -0.36341051       0.54185985       0.49299244
O        3.20267000       7.56000000     -10.02113000       0.39794133      -0.73816816       0.62891261
O        0.11083000       7.41831000     -10.02784000      -1.02668519      -0.08395746      -0.64206802
O        0.02520000       9.24453000      -2.16916000      -0.86594395       0.16909210      -0.59724464
O        3.18549000       9.22062000      -2.09494000       1.35731745       0.09283253      -2.23912394
O        6.12511000       9.29112000      -7.54730000       0.88575066       0.17472554       0.86744018
O        3.14120000       9.55074000      -7.41668000      -0.66381285      -0.93651112      -0.15376336
O        1.69282000      10.52652000      -4.75666000      -0.50043486      -0.19814339       0.85045376
O        4.94781000      10.65971000      -4.79647000      -0.99494265      -0.44929310      -0.04209544
O        1.35747000      10.45361000     -10.29408000       0.82765749      -0.33355596       1.38325806
O        4.41290000      10.56653000     -10.16915000      -0.43922675       0.30079857      -1.28745739
Zn       1.56967000       0.37493000      -0.00603000       0.00416949       0.99218551      -1.40555598
Zn       4.70901000       0.37493000      -0.00622000      -0.00589459       0.98919505      -1.40055342
Zn       1.56967000       0.37493000      -5.24059000      -0.00391532       1.01893157      -1.37454440
Zn       4.70901000       0.37493000      -5.24077000       0.00112326       1.01518515      -1.37306486
Zn       3.13933000       1.37281000      -2.62340000      -0.00949052      -0.20695620       0.63023923
Zn       6.27867000       1.37281000      -2.62359000       0.00847762      -0.19988658       0.62920107
Zn       3.13933000       1.37281000      -7.85796000      -0.00508721      -0.21067972       0.69162565
Zn       6.27867000       1.37281000      -7.85814000       0.00381725      -0.20169112       0.70189240
Zn       0.00000000       3.36856000      -0.00594000       0.06879883      -0.41307415      -0.26867120
Zn       3.13934000       3.36856000      -0.00613000      -0.07080169      -0.52768318      -0.23778757
Zn       0.00000000       3.36856000      -5.24050000       0.07151575      -0.21293708      -0.08170619
Zn       3.13934000       3.36856000      -5.24068000      -0.06212286      -0.16170703      -0.07920246
Zn       1.56967000       4.36645000      -2.62331000       0.00223020       0.48959769      -0.24933019
Zn       4.70900000       4.36645000      -2.62350000      -0.01342513      -0.31904435      -0.36360594
Zn       1.56967000       4.36645000      -7.85787000      -0.05354322       0.02057101       0.04769258
Zn       4.70900000       4.36645000      -7.85805000       0.01174451      -0.17566588       0.07084484
Zn       1.69811000       6.40278000      -0.06259000      -0.78873494      -0.66084837      -0.32942775
Zn       4.66343000       6.29671000      -0.14025000       0.98707473       0.19359069      -0.06157027
Zn       1.77277000       6.60133000      -5.47522000       0.51609815      -0.63693886       0.41636305
Zn       4.98154000       6.43858000      -5.35368000      -0.35784487      -0.79437494      -0.17355331
Zn       3.08577000       7.34633000      -2.90952000       0.88306916      -0.57627985       0.24401147
Zn       6.25766000       7.31493000      -2.74597000       0.01061883      -0.00588202      -0.29302574
Zn       3.10532000       7.30575000      -8.05540000       0.73197214       0.14386762       0.37339811
Zn       6.18895000       7.34532000      -8.14314000       0.36001657      -0.13463679       0.35559599
Zn       5.97182000       9.75623000      -0.34197000       0.42566669      -0.55597225       0.03530335
Zn       2.91463000       9.35826000      -0.30156000      -0.23361280       0.90458536       1.77927119
Zn       0.14654000       9.64837000      -5.50686000      -0.20490636      -0.49164368      -0.36044319
Zn       3.24217000       9.80337000      -5.47783000       1.24650275      -0.24788305      -0.16970436
Zn       1.64509000       9.86350000      -2.93885000      -0.60288912       0.81050839      -1.11743265
Zn       4.71342000      10.12463000      -3.02797000       0.08718283      -0.56746291       0.04762481
Zn       1.52507000       9.85118000      -8.42614000      -0.24916934       0.62114158      -0.55672713
Zn       4.64589000      10.04128000      -8.48714000       0.19224667      -0.03479450       1.43663909
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-278.69976386 magmom=-0.0001107 free_energy=-278.70124406 stress="-0.007954802744304282 0.0012121070640952897 0.0004813292492153185 0.0012121070640952897 0.024884858992694648 -0.005552962984541386 0.0004813292492153185 -0.005552962984541386 0.007963880214173201" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00049698       0.00938248       0.74385302
O        4.70901000       0.37493000      -1.99708000       0.00216826       0.00913718       0.74481250
O        1.56967000       0.37493000      -7.23145000      -0.00253795       0.03754639       0.70226625
O        4.70901000       0.37493000      -7.23163000       0.00273983       0.03610278       0.70021799
O        3.13933000       1.37281000      -4.61426000       0.01621366      -0.19520441       0.10079352
O        6.27867000       1.37281000      -4.61445000      -0.00223355      -0.19889284       0.09791162
O        3.13933000       1.37281000      -9.84882000      -0.01525657      -0.12194318       0.11616460
O        6.27867000       1.37281000      -9.84900000       0.01477402      -0.09349175       0.11902715
O        0.00000000       3.36856000      -1.99680000       0.07017023      -0.42440077       0.11696670
O        3.13934000       3.36856000      -1.99698000      -0.02488975      -0.41959433       0.11737662
O        0.00000000       3.36856000      -7.23136000       0.01227398      -0.25572625      -0.09431878
O        3.13934000       3.36856000      -7.23154000      -0.08174711      -0.28184796      -0.07706788
O        1.56967000       4.36645000      -4.61417000       0.13743557       0.82411870      -0.31465677
O        4.70900000       4.36645000      -4.61435000       0.23271168       0.80695896      -0.37255457
O        1.56967000       4.36645000      -9.84873000       0.14634137       0.82112350      -0.15883476
O        4.70900000       4.36645000      -9.84891000      -0.23190466       0.71290560      -0.16121878
O        1.63044000       6.37026000      -2.08853000      -0.05103773      -0.06255537       0.11846990
O        4.70804000       6.29485000      -2.09888000      -0.34425428       0.30469168      -0.99094647
O        1.49847000       6.37890000      -7.46054000       0.24167880       0.05191288       0.43651994
O        4.62307000       6.29891000      -7.28927000       0.39334457       0.11607997      -1.13503655
O        3.42132000       7.56507000      -4.92035000      -0.50958251       0.01559332       0.31694095
O        0.21141000       7.58703000      -4.75922000      -0.29682962      -0.57239249      -0.04749772
O        3.22488000       7.57061000      -9.95072000      -1.43144837      -0.28059332       0.13980099
O        6.08833000       7.39881000     -10.13818000       1.53780348       0.33846242       0.96182014
O        6.27063000       9.30474000      -2.20277000       0.50628271       0.23116511      -0.17833962
O        3.24542000       9.12616000      -2.17845000       0.48827314       1.07363399       0.77388567
O        6.18544000       9.26727000      -7.40294000      -0.11903766       0.20402411      -0.88118554
O        3.12982000       9.56115000      -7.42727000      -0.37685176      -0.98253692      -0.03091411
O        1.65699000      10.55499000      -4.77410000       0.27927952      -0.64613459       0.37343751
O        4.88684000      10.53990000      -4.79752000      -0.23132888       0.56966046      -0.28347959
O        1.46597000      10.45345000     -10.15353000      -0.76736521       0.07424635       0.27426872
O        4.43113000      10.57754000     -10.34108000       0.26119450      -0.59128778       1.37445504
Zn       1.56967000       0.37493000      -0.00603000       0.00768183       0.98433190      -1.41376633
Zn       4.70901000       0.37493000      -0.00622000      -0.00851530       0.99632138      -1.41337861
Zn       1.56967000       0.37493000      -5.24059000      -0.00199931       1.01781448      -1.36809217
Zn       4.70901000       0.37493000      -5.24077000       0.00027578       1.01253377      -1.36663269
Zn       3.13933000       1.37281000      -2.62340000      -0.00533355      -0.17000024       0.65712356
Zn       6.27867000       1.37281000      -2.62359000       0.00556434      -0.16881814       0.65375676
Zn       3.13933000       1.37281000      -7.85796000      -0.00094545      -0.22369171       0.67506790
Zn       6.27867000       1.37281000      -7.85814000      -0.00191042      -0.23856491       0.67988313
Zn       0.00000000       3.36856000      -0.00594000      -0.15322042      -0.36487974      -0.32184172
Zn       3.13934000       3.36856000      -0.00613000       0.14816749      -0.54187623      -0.28087295
Zn       0.00000000       3.36856000      -5.24050000       0.09946517      -0.25376701      -0.04746328
Zn       3.13934000       3.36856000      -5.24068000      -0.08427366      -0.19931304      -0.07305035
Zn       1.56967000       4.36645000      -2.62331000       0.01460900       0.46185957      -0.20723007
Zn       4.70900000       4.36645000      -2.62350000      -0.00874871       0.24554585      -0.14800269
Zn       1.56967000       4.36645000      -7.85787000      -0.03426554       0.09746974       0.15807008
Zn       4.70900000       4.36645000      -7.85805000      -0.01154452      -0.07102382      -0.13377050
Zn       1.67494000       6.32235000      -0.03044000      -1.26546348       0.16528668      -0.51400233
Zn       4.51526000       6.37596000      -0.19283000       1.26085757      -1.02119391      -0.08578508
Zn       1.79257000       6.59590000      -5.43484000      -0.35644522      -0.56592167      -0.02186058
Zn       4.96986000       6.39483000      -5.43801000       0.00318864      -0.11268852       1.50001082
Zn       3.06820000       7.43468000      -2.97543000       0.62721093      -2.26262426      -0.04025243
Zn       6.25418000       7.35737000      -2.75612000       0.08704223      -0.38115497       0.27757226
Zn       3.14140000       7.31564000      -8.05353000      -0.10480583       0.16440923       0.92204506
Zn       6.16046000       7.35666000      -8.11501000      -0.06167286      -0.39284388      -0.41611067
Zn       6.07022000       9.69514000      -0.26985000       0.06038116      -0.57395933      -0.39666473
Zn       2.87513000       9.35804000      -0.22935000       1.22929319       0.27257736      -0.56567090
Zn       0.10526000       9.57814000      -5.47025000       0.59326792      -0.24129477       0.25446723
Zn       3.31229000       9.79244000      -5.50443000      -0.80925074      -0.25001930      -0.01712248
Zn       1.75377000       9.87503000      -2.98536000      -1.81702442       0.80058681      -0.96782570
Zn       4.69547000      10.11525000      -3.03829000       0.48679547      -0.39136818       0.70842308
Zn       1.51511000       9.77822000      -8.41084000      -0.40402016       0.59634342       0.60294383
Zn       4.62788000      10.02831000      -8.44702000       0.64975612       0.49977944      -0.89290516
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.04822291 magmom=0.0002949 free_energy=-279.04862017 stress="-0.008863500631353115 -0.0017343397562576642 -0.0008624090515751459 -0.0017343397562576642 0.02526451854589439 -0.002356794114318411 -0.0008624090515751459 -0.002356794114318411 0.004679789926191888" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00536576       0.02833925       0.73506206
O        4.70901000       0.37493000      -1.99708000       0.00341251       0.02023545       0.73873519
O        1.56967000       0.37493000      -7.23145000      -0.00538519       0.04325127       0.71025177
O        4.70901000       0.37493000      -7.23163000       0.00234914       0.03878808       0.71001652
O        3.13933000       1.37281000      -4.61426000       0.01861477      -0.17213372       0.10156912
O        6.27867000       1.37281000      -4.61445000      -0.00838062      -0.16238055       0.10081112
O        3.13933000       1.37281000      -9.84882000      -0.02367272      -0.12253353       0.11508573
O        6.27867000       1.37281000      -9.84900000       0.01471246      -0.10022818       0.11550225
O        0.00000000       3.36856000      -1.99680000      -0.09349769      -0.35855568       0.07636304
O        3.13934000       3.36856000      -1.99698000       0.09460174      -0.44236882       0.09210714
O        0.00000000       3.36856000      -7.23136000      -0.04268114      -0.26018017      -0.06034908
O        3.13934000       3.36856000      -7.23154000      -0.05188412      -0.31957690      -0.04513326
O        1.56967000       4.36645000      -4.61417000       0.13196904       0.76422488      -0.36826990
O        4.70900000       4.36645000      -4.61435000       0.18623925       0.89684635      -0.38603448
O        1.56967000       4.36645000      -9.84873000      -0.01328366       0.35425072      -0.02099493
O        4.70900000       4.36645000      -9.84891000      -0.23451427       0.78019929      -0.34469387
O        1.63817000       6.24947000      -2.07136000      -0.36599427       1.16829883      -0.12710952
O        4.60453000       6.41371000      -2.20628000       0.41091188      -0.56775319       0.03620883
O        1.50027000       6.40507000      -7.40414000      -0.21444444      -0.44576754       0.26894640
O        4.58664000       6.32406000      -7.36854000       1.31498425      -0.75717113       0.38437349
O        3.28022000       7.61213000      -4.97450000       0.85719281      -0.12889370       0.50762645
O        0.11543000       7.54079000      -4.72473000      -0.01440906      -0.63578189      -0.35397387
O        2.97483000       7.48788000      -9.88469000       0.14236630      -0.04742958      -1.03091868
O        6.08204000       7.43423000     -10.07682000       0.46562159      -0.07449191      -0.08562331
O        0.06400000       9.40148000      -2.26608000       0.51492661      -0.49932949       0.83731974
O        3.36437000       9.20030000      -2.16085000      -1.95187484      -0.27503645       0.81255884
O        6.21336000       9.28385000      -7.40650000      -1.25088000      -0.12295775       0.04139878
O        3.06359000       9.34561000      -7.43618000       1.13952896      -0.17818638      -0.02230690
O        1.65977000      10.46437000      -4.75659000       0.04913609       0.17760221      -1.77637588
O        4.81005000      10.55256000      -4.82589000       1.13149575       0.39051253       0.27824318
O        1.45085000      10.47816000      -9.99458000      -0.06043536       0.23512172      -1.33000005
O        4.49787000      10.47135000     -10.23951000       0.21170285      -0.20625231       0.24436671
Zn       1.56967000       0.37493000      -0.00603000       0.00582161       0.98660415      -1.40602445
Zn       4.70901000       0.37493000      -0.00622000      -0.00744955       0.99762200      -1.41137373
Zn       1.56967000       0.37493000      -5.24059000      -0.00040176       1.01279899      -1.37869950
Zn       4.70901000       0.37493000      -5.24077000      -0.00303044       1.00257835      -1.37673410
Zn       3.13933000       1.37281000      -2.62340000       0.00225162      -0.17846226       0.66816147
Zn       6.27867000       1.37281000      -2.62359000      -0.00445324      -0.19778861       0.65955984
Zn       3.13933000       1.37281000      -7.85796000       0.00113089      -0.22168688       0.67424615
Zn       6.27867000       1.37281000      -7.85814000      -0.00578969      -0.24130084       0.67443488
Zn       0.00000000       3.36856000      -0.00594000      -0.18525876      -0.39769177      -0.26993932
Zn       3.13934000       3.36856000      -0.00613000       0.17407755      -0.52445042      -0.26007879
Zn       0.00000000       3.36856000      -5.24050000       0.18201131      -0.31699139      -0.09443931
Zn       3.13934000       3.36856000      -5.24068000      -0.16126795      -0.26952276      -0.12018741
Zn       1.56967000       4.36645000      -2.62331000       0.00755761       0.06154896      -0.29897750
Zn       4.70900000       4.36645000      -2.62350000      -0.04367156       0.44109994      -0.05541295
Zn       1.56967000       4.36645000      -7.85787000      -0.02518197       0.45675867       0.24652934
Zn       4.70900000       4.36645000      -7.85805000      -0.03756541      -0.00505118      -0.21540619
Zn       1.57897000       6.25214000      -0.02748000      -1.11528062       0.38255385      -0.46530266
Zn       4.44166000       6.40804000      -0.24695000       0.94977733      -0.09349914       0.34204037
Zn       1.78948000       6.55308000      -5.39783000      -1.29448619      -0.89116100      -0.35645936
Zn       4.95419000       6.34166000      -5.44905000      -0.46737598       0.13547140       0.89420134
Zn       3.08864000       7.40890000      -3.03610000       0.01066288      -0.81863061       0.62149371
Zn       6.25634000       7.37992000      -2.75124000       0.36251079      -0.26470354       0.48306094
Zn       3.16719000       7.34051000      -7.99890000      -1.05453037       0.54063625       0.66742334
Zn       6.13375000       7.34630000      -8.10641000       0.42851665      -0.28008157      -0.04344760
Zn       6.17032000       9.60052000      -0.22236000      -0.29113909      -0.54201898      -0.89824981
Zn       2.89687000       9.38046000      -0.17369000       0.73528047       0.10245102      -0.70379217
Zn       0.09272000       9.49503000      -5.42490000       0.00147948       0.19548064       0.08274933
Zn       3.33500000       9.76039000      -5.54011000      -1.44897319      -0.60737940      -0.44285849
Zn       1.76783000       9.92515000      -3.07223000      -0.25619178      -0.30058046       1.57457838
Zn       4.71226000      10.09127000      -3.02267000       1.05237899       0.58792665      -0.54611293
Zn       1.48226000       9.73791000      -8.35774000       0.04229606       0.44496137       1.01264791
Zn       4.64193000      10.03967000      -8.44398000       0.09323145      -0.21815315       0.78760666
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-278.74517515 magmom=0.0002272 free_energy=-278.74551408 stress="-0.007840382038359602 -0.0008015009664532486 -0.0005913495164639966 -0.0008015009664532486 0.02296654258481613 -0.004545862787813812 -0.0005913495164639966 -0.004545862787813812 0.007257341162670398" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00154264       0.04304872       0.72301686
O        4.70901000       0.37493000      -1.99708000       0.00118521       0.04142934       0.72417113
O        1.56967000       0.37493000      -7.23145000       0.00474454       0.01517602       0.72216146
O        4.70901000       0.37493000      -7.23163000      -0.00337516       0.02630484       0.71935798
O        3.13933000       1.37281000      -4.61426000       0.01482880      -0.15003097       0.12079847
O        6.27867000       1.37281000      -4.61445000      -0.00490130      -0.15294381       0.12536433
O        3.13933000       1.37281000      -9.84882000      -0.02489230      -0.12750698       0.09375705
O        6.27867000       1.37281000      -9.84900000       0.01390138      -0.12291692       0.08835368
O        0.00000000       3.36856000      -1.99680000      -0.07764155      -0.26866854       0.04164268
O        3.13934000       3.36856000      -1.99698000       0.03286375      -0.31381327       0.05113994
O        0.00000000       3.36856000      -7.23136000       0.03668285      -0.48813588      -0.01005450
O        3.13934000       3.36856000      -7.23154000      -0.05213958      -0.36513667      -0.02825834
O        1.56967000       4.36645000      -4.61417000       0.17506185       0.74741152      -0.22341592
O        4.70900000       4.36645000      -4.61435000       0.05305280       0.63417619      -0.29880900
O        1.56967000       4.36645000      -9.84873000      -0.12050910       0.01190542      -0.01982893
O        4.70900000       4.36645000      -9.84891000      -0.20255716       0.77024313      -0.59963059
O        1.56881000       6.34519000      -2.08752000       0.03862900      -0.13350367      -0.34416429
O        4.59947000       6.41146000      -2.31109000       0.73458995      -0.69459124       1.22430467
O        1.47876000       6.34841000      -7.29722000       0.33541381      -0.08601010      -0.62663868
O        4.76166000       6.22626000      -7.40002000      -1.18741590       0.48103756       0.67146202
O        3.27943000       7.61882000      -4.93545000       0.08601585      -0.57072162      -0.28287238
O        0.03112000       7.37851000      -4.74555000       0.81083925       0.82073270       0.30301512
O        2.77069000       7.41526000      -9.98447000       2.09724339       0.24190473       0.56922290
O        6.19695000       7.46670000     -10.02387000      -0.95442052      -0.47037039      -0.77497897
O        0.20676000       9.40081000      -2.17747000      -1.37679751      -0.50030153      -0.45626353
O        3.16866000       9.27617000      -2.03419000       1.07821942      -0.02836407      -1.92503385
O        6.03952000       9.27225000      -7.41395000       1.35873773      -0.56038612       0.93557560
O        3.18285000       9.13321000      -7.45244000      -0.66836931       2.26433894       0.00372997
O        1.67655000      10.38391000      -4.99741000      -0.36273408       0.26485123       1.17038292
O        4.92116000      10.63743000      -4.81196000      -0.83235592      -0.84100020      -0.00957332
O        1.42004000      10.53795000     -10.03802000       0.79943722      -0.77581242       1.18325197
O        4.60736000      10.32469000     -10.13704000      -0.21638769       0.34970389      -1.27495439
Zn       1.56967000       0.37493000      -0.00603000       0.00045283       0.98732368      -1.38674143
Zn       4.70901000       0.37493000      -0.00622000       0.00072910       0.99949577      -1.39128734
Zn       1.56967000       0.37493000      -5.24059000       0.00080061       1.00123579      -1.40586804
Zn       4.70901000       0.37493000      -5.24077000      -0.00166866       0.99330662      -1.40294300
Zn       3.13933000       1.37281000      -2.62340000       0.00157999      -0.23339990       0.64928612
Zn       6.27867000       1.37281000      -2.62359000      -0.00233249      -0.24411636       0.64661073
Zn       3.13933000       1.37281000      -7.85796000       0.00145138      -0.20064469       0.68940539
Zn       6.27867000       1.37281000      -7.85814000      -0.00108024      -0.17666709       0.69823267
Zn       0.00000000       3.36856000      -0.00594000      -0.23105649      -0.47324078      -0.17934979
Zn       3.13934000       3.36856000      -0.00613000       0.20256359      -0.47602984      -0.18173942
Zn       0.00000000       3.36856000      -5.24050000       0.13927610      -0.37601345      -0.22493752
Zn       3.13934000       3.36856000      -5.24068000      -0.11584724      -0.35450868      -0.19679993
Zn       1.56967000       4.36645000      -2.62331000      -0.00928248       0.45592135      -0.17886460
Zn       4.70900000       4.36645000      -2.62350000       0.00239830       0.27243479      -0.10554694
Zn       1.56967000       4.36645000      -7.85787000      -0.04513930       0.39972476       0.26695287
Zn       4.70900000       4.36645000      -7.85805000      -0.02100597      -0.54957216      -0.32958420
Zn       1.41221000       6.19708000      -0.05397000      -0.52925937       0.34314715      -0.49297948
Zn       4.41742000       6.42915000      -0.28525000       0.40256915       0.23652651       0.61624928
Zn       1.72135000       6.46212000      -5.37406000      -0.44815556      -0.43375187       0.31260412
Zn       4.90976000       6.28951000      -5.40772000      -0.94064399      -0.28183934       0.12961137
Zn       3.10621000       7.32897000      -3.06609000      -0.71865746       0.28122874       1.13911486
Zn       6.27864000       7.38703000      -2.72135000       0.25158828      -0.00196998      -0.01961879
Zn       3.14445000       7.37182000      -7.90857000      -0.30013209      -2.60710630      -0.80810289
Zn       6.13160000       7.32063000      -8.10122000       0.94404389       0.06544550       0.14101086
Zn       6.25891000       9.47000000      -0.21928000      -0.23903867      -0.27476823      -0.20225156
Zn       2.96150000       9.40907000      -0.14881000      -0.32860504       0.12854259       0.44687594
Zn       0.07998000       9.41436000      -5.37427000      -0.54621224      -0.30495141      -0.47651441
Zn       3.29221000       9.69453000      -5.59577000       1.25518572      -0.21103877       0.52204531
Zn       1.76159000       9.97283000      -3.10970000      -0.00486452       0.43253616      -0.71266349
Zn       4.77798000      10.08618000      -3.02054000      -0.13754911      -0.38770131       0.56924086
Zn       1.44767000       9.72386000      -8.25270000       0.21590413       0.78540607      -0.55411394
Zn       4.66327000      10.04160000      -8.39206000      -0.38341923       0.14299486       0.82643434
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.71923367 magmom=8.52e-05 free_energy=-279.71943105 stress="-0.008867110102322122 0.0019251776052379656 0.00041011551502474655 0.0019251776052379656 0.02240326092892143 -0.003727217044908711 0.00041011551502474655 -0.003727217044908711 0.008397438712644582" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00159173       0.03727287       0.71346475
O        4.70901000       0.37493000      -1.99708000      -0.00100158       0.03525576       0.71508600
O        1.56967000       0.37493000      -7.23145000       0.00221388       0.01119050       0.73561296
O        4.70901000       0.37493000      -7.23163000      -0.00149498       0.02024586       0.73230979
O        3.13933000       1.37281000      -4.61426000       0.01013104      -0.11106706       0.11657807
O        6.27867000       1.37281000      -4.61445000      -0.00251932      -0.12070728       0.11848238
O        3.13933000       1.37281000      -9.84882000      -0.03281348      -0.14858672       0.09883927
O        6.27867000       1.37281000      -9.84900000       0.02137588      -0.16028391       0.09759392
O        0.00000000       3.36856000      -1.99680000       0.07690135      -0.35395944      -0.00261399
O        3.13934000       3.36856000      -1.99698000      -0.07815092      -0.32400578      -0.01402889
O        0.00000000       3.36856000      -7.23136000       0.05170917      -0.46657522       0.05377960
O        3.13934000       3.36856000      -7.23154000      -0.07810778      -0.43892336       0.03542364
O        1.56967000       4.36645000      -4.61417000       0.13617490       0.64165188      -0.17579816
O        4.70900000       4.36645000      -4.61435000       0.02995835       0.27971300      -0.16415099
O        1.56967000       4.36645000      -9.84873000      -0.15965447       0.19497943      -0.17787984
O        4.70900000       4.36645000      -9.84891000      -0.10768651       0.52806576      -0.37935927
O        1.54153000       6.40121000      -2.14775000       0.85967796      -1.09999299       0.47199105
O        4.71972000       6.28684000      -2.18588000      -0.44878261       0.49153070      -0.30506369
O        1.51413000       6.28441000      -7.31555000      -0.20176391       0.29911459      -0.26062578
O        4.72370000       6.23259000      -7.30707000      -0.32698057       0.52781292      -0.30817909
O        3.30687000       7.50980000      -4.94179000      -0.45260708      -0.43143960       0.01978640
O        0.08585000       7.36798000      -4.71896000      -0.27639870       0.15192952       0.10439201
O        2.95882000       7.38522000      -9.97706000      -0.58998984       0.06279091       0.60104420
O        6.12258000       7.40248000     -10.10527000      -0.20799179      -0.11986856       0.59562534
O        0.10519000       9.30832000      -2.18311000       0.56142205       0.22076876      -0.37470144
O        3.17499000       9.32045000      -2.21550000       0.55332962      -0.51806194       0.47720613
O        6.09561000       9.16260000      -7.27891000       0.29293410      -0.02363126      -1.00484988
O        3.16662000       9.28797000      -7.48729000      -0.52322468      -0.51620738       0.05464659
O        1.63491000      10.36483000      -5.02668000       0.05035359       0.08526852       0.63787488
O        4.86975000      10.55418000      -4.80395000      -0.50377750      -0.59376344      -0.18555072
O        1.52554000      10.44087000      -9.89053000      -0.49160403      -0.41198806      -0.52006720
O        4.68467000      10.26563000     -10.23576000       0.33753082       0.20403197       1.23583939
Zn       1.56967000       0.37493000      -0.00603000      -0.00299573       0.98811355      -1.38551253
Zn       4.70901000       0.37493000      -0.00622000       0.00373508       1.00780317      -1.38555757
Zn       1.56967000       0.37493000      -5.24059000       0.00023148       0.98951843      -1.41357141
Zn       4.70901000       0.37493000      -5.24077000      -0.00147349       0.98645274      -1.41302324
Zn       3.13933000       1.37281000      -2.62340000      -0.00592348      -0.23700314       0.67220979
Zn       6.27867000       1.37281000      -2.62359000       0.00609051      -0.23326979       0.67641090
Zn       3.13933000       1.37281000      -7.85796000       0.00404327      -0.19343868       0.67946085
Zn       6.27867000       1.37281000      -7.85814000      -0.00441959      -0.18317360       0.67953423
Zn       0.00000000       3.36856000      -0.00594000      -0.35388592      -0.51815402      -0.15059128
Zn       3.13934000       3.36856000      -0.00613000       0.29318923      -0.37520158      -0.15477463
Zn       0.00000000       3.36856000      -5.24050000       0.06975668      -0.49040398      -0.26972692
Zn       3.13934000       3.36856000      -5.24068000      -0.05743815      -0.47143038      -0.26282061
Zn       1.56967000       4.36645000      -2.62331000      -0.03130606       0.39040479      -0.06721277
Zn       4.70900000       4.36645000      -2.62350000       0.05575345      -0.09183828      -0.00107662
Zn       1.56967000       4.36645000      -7.85787000       0.00755009       0.00032286       0.10749365
Zn       4.70900000       4.36645000      -7.85805000      -0.02188095      -0.28454051      -0.40408882
Zn       1.24375000       6.17035000      -0.10311000       1.37289568       0.60413045      -0.18957150
Zn       4.42099000       6.45691000      -0.28631000       0.34737185      -0.40652674       0.67894076
Zn       1.63420000       6.35525000      -5.34025000       0.18125365      -0.18064394       0.16420192
Zn       4.82750000       6.23487000      -5.35703000       0.01264009       0.38601217       0.48258355
Zn       3.09261000       7.26766000      -3.03342000       0.35339559       0.32618605       0.89842097
Zn       0.02654000       7.39408000      -2.69666000      -0.64868657       0.00099564      -0.54333612
Zn       3.10678000       7.29538000      -7.86268000       0.22736128      -0.29485316      -0.82017176
Zn       6.17471000       7.29616000      -8.09018000       0.22225656      -0.33187933       0.06141333
Zn       0.04796000       9.34169000      -0.22776000       0.08304690       0.54323454       0.24382076
Zn       3.00751000       9.43642000      -0.12015000       0.08487419      -0.55970823      -0.80813987
Zn       0.04341000       9.32911000      -5.34848000      -0.25645674      -0.03988171       0.23993853
Zn       3.30601000       9.62521000      -5.61418000       0.49323683       0.06912900       1.20121011
Zn       1.74755000      10.03334000      -3.16946000      -0.70152827       0.04002940      -0.32078043
Zn       4.83161000      10.06450000      -2.99453000      -0.66860757      -0.01042689       0.06289259
Zn       1.42797000       9.75188000      -8.17923000      -0.22027555       0.43372205       0.32343997
Zn       4.67357000      10.04771000      -8.31291000       0.65544093       0.18375818      -1.32472327
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.28446614 magmom=0.00047 free_energy=-279.2845966 stress="-0.012254396484824803 0.00028558053716420826 0.0004660559830333533 0.00028558053716420826 0.018657462480680835 -0.003227988707897641 0.0004660559830333533 -0.003227988707897641 0.004438574759909516" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00168237       0.02289037       0.70430704
O        4.70901000       0.37493000      -1.99708000       0.00161577       0.02079055       0.70609951
O        1.56967000       0.37493000      -7.23145000      -0.00112588       0.01732934       0.74335245
O        4.70901000       0.37493000      -7.23163000      -0.00043120       0.01365486       0.74203538
O        3.13933000       1.37281000      -4.61426000       0.00403622      -0.09019265       0.09949438
O        6.27867000       1.37281000      -4.61445000      -0.00222619      -0.09469801       0.10253666
O        3.13933000       1.37281000      -9.84882000      -0.03047459      -0.17712227       0.11158698
O        6.27867000       1.37281000      -9.84900000       0.01707917      -0.18879034       0.10928648
O        0.00000000       3.36856000      -1.99680000       0.06440297      -0.41262692      -0.06036220
O        3.13934000       3.36856000      -1.99698000       0.00556736      -0.44159712      -0.07525953
O        0.00000000       3.36856000      -7.23136000      -0.01951121      -0.41239834       0.11459297
O        3.13934000       3.36856000      -7.23154000      -0.07050593      -0.42858164       0.10121895
O        1.56967000       4.36645000      -4.61417000       0.00928488       0.25442988      -0.17381860
O        4.70900000       4.36645000      -4.61435000       0.08789675      -0.07416243      -0.00586809
O        1.56967000       4.36645000      -9.84873000      -0.22391120       0.30390376      -0.26482323
O        4.70900000       4.36645000      -9.84891000      -0.08761873       0.43637956      -0.23117617
O        1.64358000       6.26302000      -2.11529000      -0.62550285       0.36749262       0.34443156
O        4.75318000       6.26752000      -2.12716000      -0.23273600       0.52222672      -0.66632135
O        1.49347000       6.27583000      -7.37495000      -0.49432787      -0.21395551       0.73904473
O        4.63827000       6.32504000      -7.26587000       1.03698710      -0.79100881      -0.12165220
O        3.22602000       7.33960000      -4.93529000      -0.61539610       0.33019309       0.62037486
O        0.09502000       7.39080000      -4.66971000      -0.52365489      -0.64881701      -0.14959084
O        3.03152000       7.38678000      -9.85192000      -1.00931280       0.19679251      -0.47812205
O        6.03310000       7.33460000     -10.07059000       0.87622049       0.42949551       0.41798434
O        0.12327000       9.26910000      -2.24625000       0.87032719       0.47846961       0.65812322
O        3.25640000       9.25705000      -2.30551000      -1.08766358      -0.25776874       0.99459895
O        6.20604000       9.06025000      -7.30249000      -1.37382174       0.47116024       0.07871066
O        3.09654000       9.37479000      -7.48135000       1.09470880      -0.66742382       0.51882660
O        1.58915000      10.37855000      -4.96757000       0.06186202      -0.01311104      -1.34501252
O        4.75353000      10.37897000      -4.81392000       1.30461157       0.63973942       0.54728331
O        1.53739000      10.27840000      -9.87620000      -0.31396457       0.24275549      -0.86065816
O        4.79630000      10.25771000     -10.12407000      -0.31001643      -0.00854179      -0.48589256
Zn       1.56967000       0.37493000      -0.00603000      -0.00276584       0.99948616      -1.38685499
Zn       4.70901000       0.37493000      -0.00622000       0.00164478       1.01631203      -1.38831075
Zn       1.56967000       0.37493000      -5.24059000      -0.00191343       0.98746077      -1.41336199
Zn       4.70901000       0.37493000      -5.24077000      -0.00054218       0.98509079      -1.41412230
Zn       3.13933000       1.37281000      -2.62340000      -0.00113558      -0.19778966       0.70740425
Zn       6.27867000       1.37281000      -2.62359000       0.00190378      -0.21268187       0.70292454
Zn       3.13933000       1.37281000      -7.85796000       0.00436144      -0.19724958       0.65229434
Zn       6.27867000       1.37281000      -7.85814000      -0.00806492      -0.19660166       0.64988941
Zn       0.00000000       3.36856000      -0.00594000      -0.30860460      -0.49679079      -0.12895037
Zn       3.13934000       3.36856000      -0.00613000       0.23499915      -0.29473980      -0.16435103
Zn       0.00000000       3.36856000      -5.24050000       0.03181949      -0.60001497      -0.29561783
Zn       3.13934000       3.36856000      -5.24068000      -0.03256129      -0.56761528      -0.30539751
Zn       1.56967000       4.36645000      -2.62331000      -0.00215582      -0.25771891      -0.02845123
Zn       4.70900000       4.36645000      -2.62350000       0.02502045      -0.19574363       0.12269511
Zn       1.56967000       4.36645000      -7.85787000       0.01934961      -0.09709570      -0.06429207
Zn       4.70900000       4.36645000      -7.85805000      -0.02668885       0.34874722      -0.27083016
Zn       1.16679000       6.17671000      -0.15546000       1.70537998       0.15003029       0.25546958
Zn       4.43701000       6.45755000      -0.25184000      -0.51215125      -0.77878151       0.68088707
Zn       1.56669000       6.25477000      -5.30396000       0.19184732       0.24111824      -0.39200402
Zn       4.75466000       6.20462000      -5.29318000       0.50133908       0.57287128      -0.07864437
Zn       3.09747000       7.23390000      -2.95898000       0.63248644       0.55239560       0.18606853
Zn       0.02481000       7.39129000      -2.69994000       0.08720915      -0.97032212      -0.14428089
Zn       3.08305000       7.20685000      -7.87005000       0.07140835       0.98270260      -0.77546843
Zn       6.22426000       7.25691000      -8.07756000      -0.48498183      -0.54801650       0.08793408
Zn       0.10691000       9.25506000      -0.22552000      -0.36929187       0.45738646       0.00549105
Zn       3.05556000       9.43261000      -0.13099000       0.92082995      -0.57717495      -0.53363141
Zn       6.27775000       9.25353000      -5.32128000       0.26082397       0.31844371      -0.30332565
Zn       3.33682000       9.56062000      -5.57835000      -1.75838256      -0.68887338      -0.08174165
Zn       1.70893000      10.08257000      -3.22266000       0.38222258      -0.77224467       1.72483328
Zn       4.84548000      10.04608000      -2.96996000      -0.39529450       0.16121940      -0.21754749
Zn       1.39974000       9.80175000      -8.10308000       0.32511389       0.67464097      -0.25877515
Zn       4.70503000      10.05867000      -8.30159000       0.09605897      -0.62535761       0.33473650
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.31966082 magmom=0.0002451 free_energy=-279.32006062 stress="-0.009031228999443905 7.476359874742718e-05 0.0003043982814806531 7.476359874742718e-05 0.018200735675096426 -0.003261514749472994 0.0003043982814806531 -0.003261514749472994 0.005692781015270199" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00155214       0.04236287       0.70588027
O        4.70901000       0.37493000      -1.99708000       0.00110424       0.02590422       0.71000355
O        1.56967000       0.37493000      -7.23145000       0.00423251       0.01151174       0.74226648
O        4.70901000       0.37493000      -7.23163000      -0.00825844       0.00833056       0.74188803
O        3.13933000       1.37281000      -4.61426000      -0.00182272      -0.07699810       0.11071332
O        6.27867000       1.37281000      -4.61445000      -0.00211621      -0.10261647       0.11989547
O        3.13933000       1.37281000      -9.84882000      -0.01721637      -0.15193878       0.10225662
O        6.27867000       1.37281000      -9.84900000       0.00165565      -0.17056219       0.09328980
O        0.00000000       3.36856000      -1.99680000      -0.05514060      -0.37040962      -0.04939662
O        3.13934000       3.36856000      -1.99698000       0.09573324      -0.39342018      -0.06374592
O        0.00000000       3.36856000      -7.23136000      -0.03333979      -0.58160993       0.11442771
O        3.13934000       3.36856000      -7.23154000      -0.06945807      -0.45110063       0.09073073
O        1.56967000       4.36645000      -4.61417000      -0.05845991      -0.54351018       0.17953712
O        4.70900000       4.36645000      -4.61435000       0.00615922      -0.31762148       0.15625237
O        1.56967000       4.36645000      -9.84873000      -0.20000650       0.24247957      -0.14603043
O        4.70900000       4.36645000      -9.84891000      -0.16649666       0.65643747      -0.37389955
O        1.63427000       6.19873000      -2.01836000      -0.36659090       0.87188180      -0.93648373
O        4.72333000       6.35808000      -2.18808000       0.04085141      -0.60750841       0.96853878
O        1.40530000       6.23018000      -7.27438000       1.07259531       0.01039203       0.19794216
O        4.72472000       6.26885000      -7.25799000      -0.80706788      -0.23517801       0.14840522
O        3.02998000       7.24016000      -4.80171000       0.78729861       0.66576347      -0.07436858
O        6.25943000       7.28651000      -4.65396000       0.00000243       0.15350437      -0.22338320
O        2.88043000       7.42202000      -9.83422000       0.42294679      -0.72005954      -0.98697275
O        6.10228000       7.34201000      -9.96053000      -0.46774796      -0.28596417      -0.80127014
O        0.29576000       9.31735000      -2.18675000      -1.56958823      -0.41387657      -0.23222470
O        3.15122000       9.15177000      -2.18733000       0.65934401       0.75194963      -0.38740163
O        6.07093000       9.06738000      -7.34264000       0.99942456       0.13544360       0.61831859
O        3.19905000       9.30239000      -7.39692000      -0.90888753      -0.38339160      -0.77697351
O        1.57171000      10.37632000      -5.11165000       0.21100799      -0.49744941       1.05418891
O        4.83979000      10.31777000      -4.74391000      -0.78457339       0.37525625      -0.38971077
O        1.51821000      10.19094000     -10.01227000       1.03751332       0.67014160       1.73157427
O        4.84149000      10.25522000     -10.10537000      -0.49560940      -0.11392942      -0.62471258
Zn       1.56967000       0.37493000      -0.00603000      -0.00264361       1.00257850      -1.38044888
Zn       4.70901000       0.37493000      -0.00622000       0.00119643       1.00692897      -1.38502423
Zn       1.56967000       0.37493000      -5.24059000      -0.00453765       0.98475774      -1.42283051
Zn       4.70901000       0.37493000      -5.24077000       0.00211649       0.98321037      -1.42166386
Zn       3.13933000       1.37281000      -2.62340000       0.00670927      -0.21706225       0.69558748
Zn       6.27867000       1.37281000      -2.62359000      -0.00664367      -0.23436300       0.68803477
Zn       3.13933000       1.37281000      -7.85796000      -0.00077760      -0.19416326       0.67049023
Zn       6.27867000       1.37281000      -7.85814000      -0.00323313      -0.15544250       0.68285384
Zn       0.00000000       3.36856000      -0.00594000      -0.14635108      -0.49875660      -0.12288526
Zn       3.13934000       3.36856000      -0.00613000       0.08023697      -0.35538477      -0.16066883
Zn       0.00000000       3.36856000      -5.24050000      -0.01763953      -0.63224729      -0.35353966
Zn       3.13934000       3.36856000      -5.24068000       0.00986930      -0.59011066      -0.31992200
Zn       1.56967000       4.36645000      -2.62331000       0.01023821      -0.50147010      -0.09638999
Zn       4.70900000       4.36645000      -2.62350000       0.02521027       0.04467173       0.14543633
Zn       1.56967000       4.36645000      -7.85787000      -0.00798693      -0.21814842      -0.13811602
Zn       4.70900000       4.36645000      -7.85805000       0.03317616       0.15597458      -0.09726409
Zn       1.19143000       6.19476000      -0.19008000       1.31801538       0.13452179       1.30816546
Zn       4.43130000       6.41443000      -0.17551000      -0.24558388      -0.13096548       0.54939260
Zn       1.50676000       6.16588000      -5.28892000      -0.21921112       0.66192264      -0.34021849
Zn       4.70422000       6.21043000      -5.23119000      -0.31122689       0.67686567      -0.55160951
Zn       3.13391000       7.23118000      -2.86719000      -0.47138967       0.50464214       0.16553700
Zn       0.02781000       7.34058000      -2.71283000       0.67897251       0.04309466       0.15676045
Zn       3.06741000       7.16433000      -7.91756000       0.23490251       0.39400645       0.18644933
Zn       6.24721000       7.18980000      -8.05777000      -0.54722016       0.35785858       0.36597794
Zn       0.13876000       9.18982000      -0.22432000      -1.04038227       0.13730045       0.04374659
Zn       3.15234000       9.39476000      -0.17331000       0.06114282      -0.07967297       0.26342583
Zn       6.25057000       9.18880000      -5.30963000       0.81285139      -0.20920790      -0.73959048
Zn       3.28545000       9.46302000      -5.52764000      -0.40794702      -0.04436350       0.84570300
Zn       1.68885000      10.09371000      -3.20410000       0.70389575      -0.21597381      -0.66786338
Zn       4.83189000      10.02877000      -2.94597000      -0.25515585      -0.80989309       1.33196495
Zn       1.39118000       9.88480000      -8.03684000       0.97905666      -0.08184785      -1.02588990
Zn       4.74486000      10.03635000      -8.28058000      -0.59559665      -0.12347532      -0.39513600
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.52592778 magmom=0.0001364 free_energy=-279.52619669 stress="-0.008918634097197783 0.0007701322525751838 -0.0011908304897417213 0.0007701322525751838 0.017737403424230518 -0.002763509454899668 -0.0011908304897417213 -0.002763509454899668 0.006708231065457326" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00106726       0.03537937       0.71338143
O        4.70901000       0.37493000      -1.99708000      -0.00211858       0.03604487       0.71274616
O        1.56967000       0.37493000      -7.23145000      -0.00037799       0.00712003       0.73972730
O        4.70901000       0.37493000      -7.23163000      -0.00237020       0.01452239       0.73811508
O        3.13933000       1.37281000      -4.61426000      -0.00866644      -0.09563700       0.12609210
O        6.27867000       1.37281000      -4.61445000       0.00093357      -0.08562293       0.12468258
O        3.13933000       1.37281000      -9.84882000      -0.01037403      -0.13978323       0.08614910
O        6.27867000       1.37281000      -9.84900000      -0.00303924      -0.14588508       0.08682694
O        0.00000000       3.36856000      -1.99680000       0.00128862      -0.36255385      -0.01466253
O        3.13934000       3.36856000      -1.99698000      -0.03755173      -0.30421607      -0.02390039
O        0.00000000       3.36856000      -7.23136000       0.03557128      -0.60830017       0.08069860
O        3.13934000       3.36856000      -7.23154000      -0.09740105      -0.57673276       0.07080303
O        1.56967000       4.36645000      -4.61417000       0.00595522      -1.14998274       0.52765354
O        4.70900000       4.36645000      -4.61435000      -0.08339864      -0.22459659       0.18732289
O        1.56967000       4.36645000      -9.84873000      -0.16676778       0.21289655      -0.09989273
O        4.70900000       4.36645000      -9.84891000      -0.18732926       0.50203297      -0.24431521
O        1.52890000       6.30655000      -2.08967000       0.70746526      -0.86807496       0.08714332
O        4.70328000       6.34342000      -2.06304000       0.20975595      -0.55761538       0.37688749
O        1.50825000       6.19354000      -7.15262000      -0.01991702       0.55626911      -1.67729730
O        4.69004000       6.16257000      -7.22142000      -0.45612065       1.09884139      -0.15901401
O        2.94792000       7.27913000      -4.66027000       0.52104072       0.22231789      -0.71324991
O        6.14357000       7.20377000      -4.67343000       1.01490239       0.82987767       0.18462162
O        2.79310000       7.31530000     -10.01980000       1.16738000       0.12488931       0.81585119
O        6.10322000       7.29965000      -9.96941000      -0.39105975      -0.26058639       0.26952700
O        0.19447000       9.30758000      -2.16604000       0.07907013      -0.38740222      -0.34432537
O        3.13596000       9.19226000      -2.12926000       0.01004620       0.47991899      -0.84197689
O        6.10017000       9.10975000      -7.25899000       0.88164054      -0.20429171      -0.84255490
O        3.15826000       9.12180000      -7.43288000       0.06665544       0.12970594       0.19903533
O        1.58330000      10.27567000      -5.08064000      -0.49155324       0.06573179       0.75813214
O        4.82228000      10.33073000      -4.70699000      -0.67949517      -0.74637194      -0.02759389
O        1.66784000      10.20748000      -9.83899000      -0.46453903      -0.41297662      -0.79631779
O        4.81385000      10.23914000     -10.21287000       0.90129870       0.17372464       1.24467282
Zn       1.56967000       0.37493000      -0.00603000      -0.00085815       0.99578360      -1.38065074
Zn       4.70901000       0.37493000      -0.00622000       0.00043381       0.99896312      -1.38148404
Zn       1.56967000       0.37493000      -5.24059000      -0.00059734       0.97910957      -1.42753920
Zn       4.70901000       0.37493000      -5.24077000      -0.00037912       0.98375066      -1.42586451
Zn       3.13933000       1.37281000      -2.62340000       0.00082001      -0.24321783       0.67420693
Zn       6.27867000       1.37281000      -2.62359000      -0.00193328      -0.23607915       0.67681569
Zn       3.13933000       1.37281000      -7.85796000      -0.00312618      -0.15937818       0.69816795
Zn       6.27867000       1.37281000      -7.85814000       0.00131301      -0.15552016       0.69958510
Zn       0.00000000       3.36856000      -0.00594000      -0.10887523      -0.47844158      -0.16625982
Zn       3.13934000       3.36856000      -0.00613000       0.05964693      -0.45729772      -0.16102725
Zn       0.00000000       3.36856000      -5.24050000      -0.12350282      -0.64113921      -0.35091064
Zn       3.13934000       3.36856000      -5.24068000       0.09263182      -0.57735233      -0.34924821
Zn       1.56967000       4.36645000      -2.62331000       0.01932731       0.02121474       0.08214244
Zn       4.70900000       4.36645000      -2.62350000       0.03121810       0.29169911       0.16115517
Zn       1.56967000       4.36645000      -7.85787000       0.02398271      -0.38803439      -0.11716242
Zn       4.70900000       4.36645000      -7.85805000       0.00312384      -0.62787629      -0.16014365
Zn       1.30472000       6.22099000      -0.16088000       0.28782772      -0.37763200       0.32484030
Zn       4.40866000       6.34818000      -0.05270000       0.43736443      -0.40538105      -0.16155816
Zn       1.42808000       6.10477000      -5.28303000       0.24793485       1.57286671       0.74938635
Zn       4.62213000       6.25329000      -5.19182000      -1.25550533      -0.05025323      -0.62574426
Zn       3.15471000       7.25971000      -2.74763000      -0.35366490       0.24643122       0.12744391
Zn       0.06303000       7.27668000      -2.72204000      -0.89743764       0.71165077      -0.17614396
Zn       3.06084000       7.14417000      -7.97059000       0.21251206       0.50497296      -0.04139152
Zn       6.24166000       7.12367000      -8.01233000      -0.17143344       0.46486758       0.45321730
Zn       0.12804000       9.13348000      -0.21503000       0.57045648       1.28100877       0.72965941
Zn       3.26722000       9.33853000      -0.20822000      -1.74368446      -0.17245521       0.83131425
Zn       6.26024000       9.10698000      -5.33403000      -0.17253936       0.55148488       0.40133187
Zn       3.19318000       9.33351000      -5.43043000       1.06470833      -0.29926918      -0.16634532
Zn       1.70254000      10.08464000      -3.20163000      -0.07652503      -0.53218045       0.22149822
Zn       4.79926000       9.96444000      -2.85323000      -0.22056015      -0.03536446      -0.32371134
Zn       1.44048000       9.98187000      -8.01747000       0.31066778      -0.72058245       0.10706166
Zn       4.75528000       9.99584000      -8.27632000      -0.73533824      -0.40499208      -0.86761024
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.25494962 magmom=0.0005196 free_energy=-279.25556909 stress="-0.012944090814185473 0.0011732724754536625 -0.0002484209199116033 0.0011732724754536625 0.013336603444713054 -0.0014359278060437919 -0.0002484209199116033 -0.0014359278060437919 0.0057277448259217545" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00116884       0.01730706       0.71883949
O        4.70901000       0.37493000      -1.99708000       0.00101836       0.02498588       0.71574884
O        1.56967000       0.37493000      -7.23145000      -0.00777528       0.01900136       0.73496576
O        4.70901000       0.37493000      -7.23163000       0.00639346       0.01973864       0.73450685
O        3.13933000       1.37281000      -4.61426000      -0.01204677      -0.09380822       0.10552245
O        6.27867000       1.37281000      -4.61445000       0.00297768      -0.07400772       0.09843908
O        3.13933000       1.37281000      -9.84882000      -0.00649276      -0.13231884       0.10351723
O        6.27867000       1.37281000      -9.84900000      -0.00472242      -0.10839311       0.11058946
O        0.00000000       3.36856000      -1.99680000       0.07035536      -0.47647797      -0.01486156
O        3.13934000       3.36856000      -1.99698000      -0.07809845      -0.49406906      -0.00947014
O        0.00000000       3.36856000      -7.23136000       0.00043651      -0.42151954       0.06598655
O        3.13934000       3.36856000      -7.23154000      -0.07136932      -0.58172999       0.07356485
O        1.56967000       4.36645000      -4.61417000       0.03493663      -0.77423325       0.17066333
O        4.70900000       4.36645000      -4.61435000      -0.09027868       0.24226861       0.05324584
O        1.56967000       4.36645000      -9.84873000      -0.07707226       0.08262830      -0.11999969
O        4.70900000       4.36645000      -9.84891000      -0.13220491      -0.13840342       0.18209304
O        1.56859000       6.26415000      -2.15703000       0.27537283      -0.21831980       0.88051106
O        4.72166000       6.22782000      -1.88491000      -0.10678471       0.57947743      -1.33532626
O        1.59236000       6.24323000      -7.28842000      -1.18744293      -0.50484349       0.68259954
O        4.57139000       6.24170000      -7.21144000       0.81438599      -0.23690548       0.00160967
O        2.98106000       7.35764000      -4.64074000      -0.33284219      -0.74429229       0.36690604
O        6.18764000       7.25180000      -4.67382000      -0.47882133      -0.63780131      -0.10248785
O        2.92489000       7.26334000     -10.05608000      -0.26657149       1.38128144       0.69777342
O        6.05309000       7.21503000      -9.94470000       1.03026984       0.28819584       0.31790865
O        0.10198000       9.20083000      -2.18985000       1.02663772      -0.23184108       0.53799362
O        3.11494000       9.31285000      -2.18966000      -0.51134895      -0.86002314       1.30114694
O        0.02684000       9.10743000      -7.31230000      -1.23448725      -0.21355924      -0.30325289
O        3.12256000       8.99933000      -7.43901000       0.88837372       1.33650067       0.60521654
O        1.50928000      10.18777000      -4.93919000      -0.13215891       0.39240104      -1.27635324
O        4.66472000      10.20705000      -4.68712000       0.51333341      -0.58310531       0.16930288
O        1.75297000      10.16175000      -9.82437000      -0.53571765      -0.34350800      -1.11972596
O        4.91067000      10.24521000     -10.11415000      -0.38163350      -0.05849182      -0.38760603
Zn       1.56967000       0.37493000      -0.00603000       0.00424326       0.99038950      -1.40329106
Zn       4.70901000       0.37493000      -0.00622000      -0.00431951       0.99222224      -1.40132589
Zn       1.56967000       0.37493000      -5.24059000       0.00341848       0.97806715      -1.41459677
Zn       4.70901000       0.37493000      -5.24077000      -0.00346649       0.98252341      -1.41483063
Zn       3.13933000       1.37281000      -2.62340000      -0.00175816      -0.19680120       0.70492967
Zn       6.27867000       1.37281000      -2.62359000       0.00209733      -0.19430232       0.70717087
Zn       3.13933000       1.37281000      -7.85796000      -0.00095697      -0.17183143       0.68647206
Zn       6.27867000       1.37281000      -7.85814000      -0.00061341      -0.21437838       0.67529885
Zn       0.00000000       3.36856000      -0.00594000      -0.07356759      -0.44844001      -0.26158685
Zn       3.13934000       3.36856000      -0.00613000       0.02880575      -0.54628987      -0.24826017
Zn       0.00000000       3.36856000      -5.24050000      -0.16300605      -0.63996834      -0.29980741
Zn       3.13934000       3.36856000      -5.24068000       0.10791067      -0.59000792      -0.34279987
Zn       1.56967000       4.36645000      -2.62331000       0.04255827      -0.31427559       0.12937821
Zn       4.70900000       4.36645000      -2.62350000       0.01000328       0.21086939       0.21085867
Zn       1.56967000       4.36645000      -7.85787000       0.06153437      -0.30068235      -0.04636101
Zn       4.70900000       4.36645000      -7.85805000      -0.03932677      -0.09193351       0.10995030
Zn       1.42614000       6.22787000      -0.10966000      -1.00239191      -0.21510802      -0.28287644
Zn       4.41481000       6.25711000     -10.40738000       1.52748637      -0.93163182      -0.55935091
Zn       1.36508000       6.12487000      -5.25443000       0.86493421       1.26051127      -0.54531348
Zn       4.48767000       6.29772000      -5.18546000       0.37580199      -0.19841395      -0.42322892
Zn       3.15782000       7.30006000      -2.62526000       0.37913799      -0.22641919      -0.26262762
Zn       0.05386000       7.24879000      -2.73530000      -1.02284764       0.14390571       0.51226384
Zn       3.06873000       7.15229000      -8.02731000       0.28888413       0.79015911      -0.35508006
Zn       6.22513000       7.08504000      -7.94548000      -0.17705225       0.76958338      -0.06482699
Zn       0.14136000       9.13687000      -0.17203000       0.84524397       0.54397304       0.43217615
Zn       3.30098000       9.27814000      -0.20082000      -0.86604037       0.41021510       0.73089783
Zn       6.26282000       9.05625000      -5.34495000      -0.86091124       1.41953115      -0.02586731
Zn       3.15008000       9.19434000      -5.34111000       0.42923370       0.40814967      -0.98912435
Zn       1.71368000      10.04999000      -3.18300000      -0.86943302      -0.16870460       1.33128544
Zn       4.75930000       9.90037000      -2.77832000       0.67222919       0.75133239      -1.63719409
Zn       1.51093000      10.03927000      -7.99351000       0.69113049      -0.60032706      -0.21601940
Zn       4.72618000       9.93327000      -8.31013000      -0.26441497      -1.05805116       1.20411984
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.6111273 magmom=-0.0002095 free_energy=-279.61176701 stress="-0.012058388644039313 0.0005392080678150412 8.903644463915024e-05 0.0005392080678150412 0.011454923659312955 -0.0023774678525130557 8.903644463915024e-05 -0.0023774678525130557 0.0068636164497950965" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00415958       0.01164260       0.74055398
O        4.70901000       0.37493000      -1.99708000       0.00677109       0.00519262       0.74034282
O        1.56967000       0.37493000      -7.23145000      -0.00389777       0.02688663       0.71247025
O        4.70901000       0.37493000      -7.23163000       0.00343495       0.01494548       0.71430754
O        3.13933000       1.37281000      -4.61426000      -0.01241301      -0.14518344       0.09724115
O        6.27867000       1.37281000      -4.61445000       0.00171710      -0.11558216       0.09965329
O        3.13933000       1.37281000      -9.84882000       0.01009983      -0.08503255       0.11135468
O        6.27867000       1.37281000      -9.84900000      -0.01684748      -0.04292401       0.10909613
O        0.00000000       3.36856000      -1.99680000       0.00092884      -0.50575271       0.09003448
O        3.13934000       3.36856000      -1.99698000       0.05686882      -0.61720807       0.10942491
O        0.00000000       3.36856000      -7.23136000      -0.10091219      -0.44422845      -0.04225236
O        3.13934000       3.36856000      -7.23154000      -0.00793226      -0.47153734      -0.03558200
O        1.56967000       4.36645000      -4.61417000      -0.03815251      -0.25419980      -0.02230635
O        4.70900000       4.36645000      -4.61435000      -0.17893243       0.26948599      -0.05420319
O        1.56967000       4.36645000      -9.84873000       0.09900261      -0.08598724       0.02031044
O        4.70900000       4.36645000      -9.84891000      -0.05512297      -0.99437971       0.44854561
O        1.66540000       6.18947000      -2.03557000      -0.80718255       0.80207995       0.05925853
O        4.71871000       6.24021000      -1.95882000       0.01349427       0.25398244       0.08849497
O        1.49340000       6.22141000      -7.30262000       0.93923046       0.12178156       0.69510389
O        4.59497000       6.28550000      -7.20536000      -0.38359037      -0.59482556       0.00114304
O        2.93567000       7.29673000      -4.56222000      -0.65814338      -0.11468533       0.35571845
O        6.13904000       7.20643000      -4.68585000      -0.64425406       0.07975648       0.09658016
O        3.03912000       7.43094000      -9.96011000       0.05176785      -1.35119466      -0.47590302
O        6.18130000       7.18826000      -9.87131000      -0.08397518       0.03958464      -0.34040729
O        0.19005000       9.08640000      -2.12464000      -0.64183781       0.69388571      -0.13822752
O        3.04704000       9.27051000      -2.04566000       0.82773495      -0.14369314      -0.77575439
O        6.27800000       9.07938000      -7.43003000       0.12006398       0.23315525       0.75367124
O        3.23728000       9.13403000      -7.32560000      -0.83497490      -0.09091064       0.27956542
O        1.44421000      10.19511000      -4.98913000       0.88494533       0.04117975       0.62047017
O        4.63482000       9.99680000      -4.63076000       0.56044234       0.40527298      -0.10267829
O        1.70867000      10.08292000     -10.00080000       0.07522125       0.90259569       1.84202846
O        4.93205000      10.24785000     -10.08038000      -0.68870086      -0.21661600      -0.31663968
Zn       1.56967000       0.37493000      -0.00603000       0.00847395       0.98300851      -1.42562864
Zn       4.70901000       0.37493000      -0.00622000      -0.00833621       0.97343494      -1.42470818
Zn       1.56967000       0.37493000      -5.24059000       0.00451797       0.99504033      -1.39412989
Zn       4.70901000       0.37493000      -5.24077000      -0.00328259       0.99745773      -1.39599310
Zn       3.13933000       1.37281000      -2.62340000       0.00535876      -0.15571867       0.69444772
Zn       6.27867000       1.37281000      -2.62359000      -0.00223744      -0.18018852       0.68653766
Zn       3.13933000       1.37281000      -7.85796000      -0.00105067      -0.19894018       0.70287614
Zn       6.27867000       1.37281000      -7.85814000      -0.00102376      -0.21235269       0.70616200
Zn       0.00000000       3.36856000      -0.00594000       0.12248561      -0.57334793      -0.37535656
Zn       3.13934000       3.36856000      -0.00613000      -0.17124621      -0.71431123      -0.38914855
Zn       0.00000000       3.36856000      -5.24050000      -0.11492322      -0.46687751      -0.22427915
Zn       3.13934000       3.36856000      -5.24068000       0.06682524      -0.49066067      -0.22365188
Zn       1.56967000       4.36645000      -2.62331000       0.04593055      -0.44641532      -0.08022863
Zn       4.70900000       4.36645000      -2.62350000      -0.03636370       0.08724623       0.00988849
Zn       1.56967000       4.36645000      -7.85787000       0.05451644      -0.39488708       0.00493475
Zn       4.70900000       4.36645000      -7.85805000      -0.02344750      -0.01072951       0.45815138
Zn       1.48349000       6.22334000      -0.07871000      -0.27589728       0.40095835       0.12494695
Zn       4.49107000       6.14862000     -10.34290000       0.82410564       1.56376148      -1.12833432
Zn       1.35751000       6.20400000      -5.25352000       0.83405363      -0.02258119      -0.47870556
Zn       4.39261000       6.31908000      -5.20470000       1.20898271      -0.83852640      -0.35825120
Zn       3.17528000       7.32238000      -2.53419000      -0.07802079      -0.29602110      -0.36548613
Zn       6.27174000       7.23225000      -2.72466000       0.23892859      -0.60017456       0.49449425
Zn       3.08429000       7.19711000      -8.08171000      -0.37662389       0.34666025       1.23998565
Zn       6.20091000       7.09463000      -7.89292000      -0.09371587       1.04265581      -0.51503247
Zn       0.19179000       9.16741000      -0.11319000      -0.45486119      -0.37528503       0.01475007
Zn       3.28583000       9.24707000      -0.15510000       0.47725563       1.04669667       0.81966910
Zn       6.22158000       9.07831000      -5.35426000      -0.47684348       0.43472606      -0.59824149
Zn       3.13286000       9.09538000      -5.31546000      -0.66710417       0.66431739      -0.63799728
Zn       1.67741000      10.00960000      -3.11791000      -0.74776610      -0.16497990      -0.43285188
Zn       4.75462000       9.87522000      -2.78733000       0.58654492      -0.31412381       0.24725273
Zn       1.60065000      10.04962000      -7.98349000       0.03440835      -0.81677242      -1.18556698
Zn       4.68897000       9.82984000      -8.28854000       0.52966170       0.10944304      -0.05192049
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.58914985 magmom=0.0004817 free_energy=-279.58924009 stress="-0.01309653818286449 0.0002945207125568862 0.00011949797389029534 0.0002945207125568862 0.012864359473494572 -0.0022233390961736346 0.00011949797389029534 -0.0022233390961736346 0.0012020637893457398" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00312984       0.01199370       0.75176870
O        4.70901000       0.37493000      -1.99708000       0.00278936       0.01113114       0.75244711
O        1.56967000       0.37493000      -7.23145000      -0.00729404       0.02222874       0.69822641
O        4.70901000       0.37493000      -7.23163000       0.00431615       0.02304871       0.69915974
O        3.13933000       1.37281000      -4.61426000      -0.00997520      -0.18622984       0.11311922
O        6.27867000       1.37281000      -4.61445000      -0.00675786      -0.16242685       0.11058970
O        3.13933000       1.37281000      -9.84882000       0.01569596      -0.07597487       0.09618936
O        6.27867000       1.37281000      -9.84900000      -0.01760373      -0.03411883       0.09808191
O        0.00000000       3.36856000      -1.99680000      -0.03921986      -0.43199057       0.16284825
O        3.13934000       3.36856000      -1.99698000       0.04212581      -0.46267609       0.17463653
O        0.00000000       3.36856000      -7.23136000      -0.07940649      -0.40867938      -0.11910266
O        3.13934000       3.36856000      -7.23154000      -0.01710993      -0.53472153      -0.09878222
O        1.56967000       4.36645000      -4.61417000      -0.13307560      -0.07263912       0.07327923
O        4.70900000       4.36645000      -4.61435000      -0.25832015       0.05216853      -0.00826914
O        1.56967000       4.36645000      -9.84873000       0.10655391      -0.09547577       0.18801976
O        4.70900000       4.36645000      -9.84891000       0.01019088      -1.33917550       0.46780584
O        1.58759000       6.27120000      -1.92728000      -0.32350753      -0.24551740      -1.03388811
O        4.70964000       6.28866000      -2.01678000      -0.17692120      -0.96101277       1.08296791
O        1.54613000       6.23210000      -7.18961000       0.13344134       0.49720395      -0.98465712
O        4.56751000       6.21843000      -7.20988000      -0.11715790       0.45491752      -0.36310612
O        2.79693000       7.21247000      -4.42215000       1.15839937       0.63031091      -0.52270728
O        5.98411000       7.17002000      -4.68030000       0.95089934       0.42708591       0.13126585
O        3.14137000       7.35713000      -9.95543000      -0.12323871      -0.44097089      -0.19007399
O        0.01059000       7.19488000      -9.84989000      -0.79874804       0.46115676       0.16562231
O        0.16017000       9.11534000      -2.07106000      -0.11839491       0.17905451       0.25902765
O        3.13299000       9.20335000      -2.02647000      -0.38952188       0.76954031      -0.20449318
O        6.25748000       9.09485000      -7.38395000       0.60664791       0.17207021       0.23617792
O        3.20139000       9.26883000      -7.17981000       0.05188992      -0.87998448      -1.12330820
O        1.54141000      10.20978000      -4.93845000      -0.33868507      -0.39443553       0.46566902
O        4.69335000       9.88641000      -4.60335000      -1.09155178       0.80112800      -0.28121094
O        1.68330000      10.18031000      -9.82535000       0.20357528       0.20942015      -1.04115744
O        4.82847000      10.21115000     -10.10954000       0.93416595       0.01754050       0.84253041
Zn       1.56967000       0.37493000      -0.00603000       0.00486748       0.98098873      -1.42289381
Zn       4.70901000       0.37493000      -0.00622000      -0.00648147       0.96979568      -1.42198559
Zn       1.56967000       0.37493000      -5.24059000       0.00511743       1.00774583      -1.38544581
Zn       4.70901000       0.37493000      -5.24077000      -0.00493192       1.00771773      -1.38554666
Zn       3.13933000       1.37281000      -2.62340000       0.00247484      -0.18262464       0.64898383
Zn       6.27867000       1.37281000      -2.62359000      -0.00226146      -0.19348901       0.64863085
Zn       3.13933000       1.37281000      -7.85796000      -0.00465821      -0.18168668       0.72914822
Zn       6.27867000       1.37281000      -7.85814000       0.00146682      -0.21300825       0.72222557
Zn       0.00000000       3.36856000      -0.00594000       0.17797053      -0.65637788      -0.38216835
Zn       3.13934000       3.36856000      -0.00613000      -0.20897031      -0.72622776      -0.38247284
Zn       0.00000000       3.36856000      -5.24050000      -0.03514882      -0.31923864      -0.14942774
Zn       3.13934000       3.36856000      -5.24068000      -0.00156256      -0.40940781      -0.16315629
Zn       1.56967000       4.36645000      -2.62331000       0.06687672       0.32563343      -0.04537194
Zn       4.70900000       4.36645000      -2.62350000      -0.03559883       0.19292959      -0.11372258
Zn       1.56967000       4.36645000      -7.85787000       0.04824560      -0.14466623       0.14719461
Zn       4.70900000       4.36645000      -7.85805000      -0.02466872      -0.40247445       0.42058872
Zn       1.52087000       6.23532000      -0.04158000       0.23175916      -0.06390705       0.40140953
Zn       4.61605000       6.12541000     -10.34697000       0.66197297       1.92283084      -1.32916953
Zn       1.38863000       6.28115000      -5.27601000      -0.78548809      -0.51780146       0.45261727
Zn       4.36129000       6.29524000      -5.23976000       0.09001612      -0.46403598       0.30656117
Zn       3.18492000       7.32461000      -2.46968000      -0.79640551      -0.48535149      -0.40477953
Zn       6.22917000       7.18928000      -2.68871000       0.94983711       0.22542188      -0.28956302
Zn       3.08002000       7.25847000      -8.06862000      -0.36789728      -0.15418234       1.36193181
Zn       6.17646000       7.15567000      -7.86787000       0.40880599       0.01913309      -0.01514404
Zn       0.21844000       9.17962000      -0.05588000      -0.59874522       0.01017039      -0.15240741
Zn       3.28254000       9.27167000      -0.07011000      -1.01224568       0.25360762      -0.29098932
Zn       6.16460000       9.12793000      -5.39576000       1.23331995      -0.03402074      -0.25097400
Zn       3.08670000       9.03856000      -5.31864000      -0.06297932       0.36390702       1.25640056
Zn       1.60188000       9.96048000      -3.07202000       0.18519095      -0.35217235      -0.15082532
Zn       4.78437000       9.83823000      -2.78790000       0.20119167      -0.10484574       0.55847798
Zn       1.68766000      10.01469000      -8.03326000      -1.02097108      -0.37845668       1.00038909
Zn       4.67969000       9.73312000      -8.26584000       0.52882969       0.69012326      -0.51719185
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.60388502 magmom=0.0001572 free_energy=-279.60414772 stress="-0.014765401350188022 0.0014155566187625149 -0.00018907536539182536 0.0014155566187625149 0.014222251538424147 -0.00013747235301063258 -0.00018907536539182536 -0.00013747235301063258 0.0006362719857258824" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00058606       0.01147181       0.73845238
O        4.70901000       0.37493000      -1.99708000      -0.00168009       0.02918967       0.73723856
O        1.56967000       0.37493000      -7.23145000      -0.01053187       0.03117499       0.71243865
O        4.70901000       0.37493000      -7.23163000       0.00824979       0.04212710       0.71050307
O        3.13933000       1.37281000      -4.61426000      -0.00090518      -0.15360364       0.10196901
O        6.27867000       1.37281000      -4.61445000      -0.01355260      -0.12962707       0.09490878
O        3.13933000       1.37281000      -9.84882000       0.00016444      -0.07756535       0.10882887
O        6.27867000       1.37281000      -9.84900000       0.00360495      -0.10686691       0.11741129
O        0.00000000       3.36856000      -1.99680000       0.01268484      -0.48036451       0.07130229
O        3.13934000       3.36856000      -1.99698000      -0.10435842      -0.45492888       0.07904351
O        0.00000000       3.36856000      -7.23136000       0.00669964      -0.24593965      -0.03507992
O        3.13934000       3.36856000      -7.23154000      -0.07797408      -0.45788871      -0.01047613
O        1.56967000       4.36645000      -4.61417000      -0.13042349       0.29302798      -0.09255761
O        4.70900000       4.36645000      -4.61435000      -0.21035787       0.04165227       0.01481271
O        1.56967000       4.36645000      -9.84873000      -0.05149333      -0.04047474       0.18226628
O        4.70900000       4.36645000      -9.84891000       0.10325247      -0.56261611       0.32287817
O        1.44646000       6.31275000      -1.98868000       1.32223194      -0.90611453       0.64667948
O        4.66936000       6.17280000      -1.86947000       0.00856141       0.56391963      -1.00752209
O        1.63048000       6.34136000      -7.23896000      -1.49221519      -0.74245512       0.11203298
O        4.51775000       6.23567000      -7.27692000       0.93181208       0.36138613       0.42574043
O        2.87419000       7.23812000      -4.38880000       0.46075589      -0.39841536      -0.63248627
O        5.99402000       7.22346000      -4.64932000       0.42839564      -0.00262782      -0.09896690
O        3.20227000       7.17730000      -9.97987000      -0.57149184       1.40541635       0.63455483
O        6.26311000       7.30007000      -9.80506000       0.67329773       0.06903259       0.04836820
O        0.10028000       9.18943000      -1.95389000       0.47970540      -0.70345028       0.08484237
O        3.14667000       9.27351000      -2.06081000      -0.59249189      -0.35865664       0.99438794
O        0.08668000       9.15677000      -7.30064000      -0.32371242      -0.10231485      -1.07749593
O        3.17037000       9.19394000      -7.21191000       1.13772135      -0.79576329       0.13770069
O        1.57590000      10.15541000      -4.79733000      -1.12185037       0.05631769      -1.03821242
O        4.58006000       9.94355000      -4.63552000       0.68627272       0.26731733       0.23019039
O        1.71447000      10.38028000      -9.83874000      -0.32417371      -0.64329625      -0.35398306
O        4.88243000      10.17110000      -9.98556000      -0.04811850       0.22617570      -0.49515568
Zn       1.56967000       0.37493000      -0.00603000      -0.00221332       0.98060560      -1.41856427
Zn       4.70901000       0.37493000      -0.00622000       0.00104088       0.98376388      -1.41645387
Zn       1.56967000       0.37493000      -5.24059000       0.00613302       0.99818708      -1.38751479
Zn       4.70901000       0.37493000      -5.24077000      -0.00567645       0.99530364      -1.38557621
Zn       3.13933000       1.37281000      -2.62340000      -0.00746815      -0.18903610       0.67440287
Zn       6.27867000       1.37281000      -2.62359000       0.00463401      -0.18555537       0.68196748
Zn       3.13933000       1.37281000      -7.85796000      -0.00350659      -0.20339354       0.69798262
Zn       6.27867000       1.37281000      -7.85814000       0.00115922      -0.25318341       0.67558744
Zn       0.00000000       3.36856000      -0.00594000      -0.02290236      -0.58417430      -0.31436851
Zn       3.13934000       3.36856000      -0.00613000       0.03371344      -0.52013270      -0.31079277
Zn       0.00000000       3.36856000      -5.24050000       0.04322356      -0.38119759      -0.15069180
Zn       3.13934000       3.36856000      -5.24068000      -0.09028454      -0.50658259      -0.18896593
Zn       1.56967000       4.36645000      -2.62331000       0.01820285       0.27982922       0.00217645
Zn       4.70900000       4.36645000      -2.62350000      -0.02118659      -0.23092681      -0.08762732
Zn       1.56967000       4.36645000      -7.85787000       0.09659657       0.19542767       0.20506636
Zn       4.70900000       4.36645000      -7.85805000      -0.06263812      -0.27703812       0.02535249
Zn       1.57001000       6.24856000     -10.45159000      -0.30975883       0.00367176      -0.28925424
Zn       4.79838000       6.20719000     -10.43003000       0.03070401       0.00857172       0.14190657
Zn       1.38766000       6.33712000      -5.27903000      -0.42014033      -0.52780219       0.43990629
Zn       4.34437000       6.23878000      -5.26494000       0.67268584       0.03965616       0.20187891
Zn       3.15290000       7.29987000      -2.41956000      -0.38249442      -0.11990860      -0.07399021
Zn       6.22311000       7.15109000      -2.66371000      -0.88017737       0.74645880      -0.66324754
Zn       3.05610000       7.32238000      -7.97946000       0.39299684       0.04046007      -0.65182186
Zn       6.17142000       7.23103000      -7.84286000       0.29267000      -0.47094763       0.29647780
Zn       0.21091000       9.19089000      -0.00046000       0.37788343       0.61192003       0.04006741
Zn       3.22946000       9.32158000     -10.45770000      -0.43232718      -0.03420259      -1.09177714
Zn       6.15735000       9.18805000      -5.44556000       0.08765778       0.53356405       1.72984755
Zn       3.02952000       8.99958000      -5.26257000       0.41477246       0.58608152       0.38849450
Zn       1.52411000       9.88342000      -3.02400000       0.48660818      -0.10301111       0.91282910
Zn       4.82911000       9.79125000      -2.76472000      -0.59804870       0.44400662      -1.04561754
Zn       1.72132000       9.94893000      -8.03912000      -1.37991919       0.65839645      -0.33024222
Zn       4.70660000       9.66374000      -8.26331000       0.46939455       0.44594887       1.22794753
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-278.96912555 magmom=0.0003401 free_energy=-278.96922961 stress="-0.01480334831509233 4.557785892764913e-05 0.0009536338629364677 4.557785892764913e-05 0.011110508516290543 -0.0026227038738724302 0.0009536338629364677 -0.0026227038738724302 0.004606433506884436" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00354744       0.02130094       0.72871336
O        4.70901000       0.37493000      -1.99708000       0.00140422       0.02423404       0.72971419
O        1.56967000       0.37493000      -7.23145000       0.00272771       0.03640769       0.72186071
O        4.70901000       0.37493000      -7.23163000      -0.00182444       0.03703062       0.72076081
O        3.13933000       1.37281000      -4.61426000       0.00514620      -0.11160877       0.08461983
O        6.27867000       1.37281000      -4.61445000      -0.01513490      -0.12235234       0.09332920
O        3.13933000       1.37281000      -9.84882000      -0.00502019      -0.10205309       0.12455611
O        6.27867000       1.37281000      -9.84900000       0.01350292      -0.11994159       0.11685960
O        0.00000000       3.36856000      -1.99680000      -0.04556215      -0.49306543       0.00674525
O        3.13934000       3.36856000      -1.99698000      -0.03956280      -0.57553752       0.01425057
O        0.00000000       3.36856000      -7.23136000      -0.03737318      -0.34759648       0.03945987
O        3.13934000       3.36856000      -7.23154000      -0.03467036      -0.32567860       0.03386245
O        1.56967000       4.36645000      -4.61417000      -0.11104196       0.44825355      -0.17046517
O        4.70900000       4.36645000      -4.61435000      -0.04985310      -0.14189036       0.07540678
O        1.56967000       4.36645000      -9.84873000      -0.06092577      -0.03316655       0.17134349
O        4.70900000       4.36645000      -9.84891000       0.23998020       0.36638963       0.07186102
O        1.51045000       6.20184000      -1.96386000      -0.37478584       0.46764165       0.33284016
O        4.62615000       6.14885000      -1.90159000       0.40121819       0.90876669      -0.61028603
O        1.46718000       6.32410000      -7.29837000       0.86027162      -0.66735398       0.75349395
O        4.63114000       6.32403000      -7.26700000      -0.47958027      -0.77480199       0.43546021
O        3.05724000       7.20736000      -4.46654000      -1.19047299      -0.08039407       0.51740601
O        6.10727000       7.30014000      -4.62892000      -0.51486146      -0.01885488      -0.00172503
O        3.17822000       7.26874000      -9.89514000       0.55833783       0.49996394      -0.15908274
O        0.06729000       7.41574000      -9.74948000       0.39458067      -0.84510598      -0.33063366
O        0.09643000       9.12011000      -1.84397000      -0.74316868      -0.75213179      -1.06046853
O        3.06050000       9.28819000      -1.92562000       0.69983236      -0.69977114      -0.83457629
O        0.13584000       9.20149000      -7.36951000      -0.38940734      -0.28138809       1.02026334
O        3.31683000       9.02279000      -7.22119000      -1.16535613       2.06397282       1.32030922
O        1.41013000      10.10046000      -4.80240000       1.31323121       0.32434467       0.77456446
O        4.55533000      10.07365000      -4.62380000       0.16817008      -0.28121765       0.18221349
O        1.67984000      10.47589000      -9.99548000      -0.14872619      -0.46675149       1.96976081
O        4.93287000      10.19320000      -9.92618000      -1.32474155       0.13106052      -0.36843295
Zn       1.56967000       0.37493000      -0.00603000      -0.00575186       0.98332217      -1.41665791
Zn       4.70901000       0.37493000      -0.00622000       0.00420331       0.98884069      -1.41711508
Zn       1.56967000       0.37493000      -5.24059000       0.00120353       0.99323905      -1.39225827
Zn       4.70901000       0.37493000      -5.24077000      -0.00075871       0.98646565      -1.39155990
Zn       3.13933000       1.37281000      -2.62340000      -0.00436548      -0.16039622       0.70488643
Zn       6.27867000       1.37281000      -2.62359000       0.00174491      -0.18645971       0.69881197
Zn       3.13933000       1.37281000      -7.85796000       0.00101345      -0.24276263       0.66805360
Zn       6.27867000       1.37281000      -7.85814000      -0.00359463      -0.22311164       0.66760782
Zn       0.00000000       3.36856000      -0.00594000      -0.07561107      -0.55019510      -0.26631849
Zn       3.13934000       3.36856000      -0.00613000       0.10464350      -0.39701370      -0.32102710
Zn       0.00000000       3.36856000      -5.24050000       0.11512378      -0.45549540      -0.22788952
Zn       3.13934000       3.36856000      -5.24068000      -0.17865762      -0.59234836      -0.19198772
Zn       1.56967000       4.36645000      -2.62331000       0.08092332      -0.31241483      -0.09646741
Zn       4.70900000       4.36645000      -2.62350000      -0.04816581      -0.70014365      -0.08364517
Zn       1.56967000       4.36645000      -7.85787000      -0.01221601       0.18339020       0.16317868
Zn       4.70900000       4.36645000      -7.85805000      -0.01490290       0.25412496      -0.05563613
Zn       1.60942000       6.26041000     -10.40005000      -0.00622565       0.05107071      -0.18065716
Zn       4.99402000       6.30754000      -0.04237000      -1.35847961      -0.26687801       1.01787847
Zn       1.36320000       6.36316000      -5.25792000       0.56402150      -0.74846630      -0.02459386
Zn       4.36715000       6.17539000      -5.28387000       1.62138324       0.05335588      -0.36850630
Zn       3.09318000       7.26576000      -2.37444000      -0.13815222       0.46743947      -0.44271250
Zn       6.18804000       7.14505000      -2.66852000       0.21933129       0.18656873      -0.05812060
Zn       3.04205000       7.36742000      -7.91175000      -0.23192091      -2.66631548      -1.01035611
Zn       6.18245000       7.28673000      -7.80173000      -0.00563863      -0.24559438      -0.08844494
Zn       0.22179000       9.23672000     -10.40658000       0.32374692       0.81199441       0.01731757
Zn       3.14764000       9.37039000     -10.42704000       1.04723250      -0.03278329      -0.30990814
Zn       6.15759000       9.27574000      -5.42171000      -1.35569315      -0.27057394       0.37723384
Zn       2.99040000       8.99607000      -5.17395000       0.53579835       1.31910962      -0.16912191
Zn       1.47018000       9.79600000      -2.93682000       0.84607058       0.43490106      -0.44092971
Zn       4.84530000       9.76093000      -2.78552000      -1.00849368       0.17606860      -0.21850912
Zn       1.69729000       9.90705000      -8.04151000       0.96162234       0.95817658      -1.42959665
Zn       4.76289000       9.61987000      -8.20800000       0.09777898       1.11417985      -0.21693316
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.19597324 magmom=0.0001077 free_energy=-279.19615397 stress="-0.012121142674209719 -1.4997971938949917e-05 0.0005054924091924436 -1.4997971938949917e-05 0.012513393473429469 -0.001021477793866957 0.0005054924091924436 -0.001021477793866957 0.0019651125594554674" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00265510       0.02726859       0.73110815
O        4.70901000       0.37493000      -1.99708000       0.00302033       0.00755741       0.73476153
O        1.56967000       0.37493000      -7.23145000       0.00468122       0.03320953       0.71856478
O        4.70901000       0.37493000      -7.23163000      -0.00573680       0.01921877       0.71889161
O        3.13933000       1.37281000      -4.61426000       0.00786508      -0.10800641       0.09544343
O        6.27867000       1.37281000      -4.61445000      -0.01679371      -0.14062160       0.10691074
O        3.13933000       1.37281000      -9.84882000      -0.00227276      -0.08404873       0.11303900
O        6.27867000       1.37281000      -9.84900000       0.01717209      -0.11160122       0.10158691
O        0.00000000       3.36856000      -1.99680000      -0.11809978      -0.47737372       0.03000179
O        3.13934000       3.36856000      -1.99698000       0.07302190      -0.50370373       0.03083806
O        0.00000000       3.36856000      -7.23136000      -0.11168589      -0.49643266       0.02691966
O        3.13934000       3.36856000      -7.23154000       0.02776817      -0.38531686       0.01665639
O        1.56967000       4.36645000      -4.61417000      -0.17234768       0.23468237       0.03801566
O        4.70900000       4.36645000      -4.61435000       0.06705275      -0.63095070       0.29744233
O        1.56967000       4.36645000      -9.84873000       0.08716264       0.02641452       0.23503737
O        4.70900000       4.36645000      -9.84891000       0.30089266       0.89727233      -0.12234856
O        1.52768000       6.16577000      -1.85530000      -0.72269159       0.36334456      -0.24931222
O        4.65703000       6.28302000      -2.05787000      -0.34122283      -1.07056942       1.51070079
O        1.43367000       6.18513000      -7.20542000       0.81729969       0.96794846      -0.15432802
O        4.66622000       6.27689000      -7.18907000      -0.51914794       0.04816738      -1.01724580
O        3.01878000       7.14990000      -4.46396000      -0.12871442       0.25576118       0.01028907
O        6.12194000       7.36591000      -4.62506000      -0.37240779      -0.31622742      -0.38387339
O        3.25365000       7.47000000      -9.83213000       0.11117254      -0.88673171      -0.18229490
O        0.23079000       7.38852000      -9.74571000      -0.62787471       0.48381929       0.38388879
O        6.25639000       8.91759000      -1.90633000       0.44564999       1.14152305       0.89381411
O        3.09636000       9.16630000      -1.93142000      -0.11912356       0.37100031      -0.16282221
O        0.12716000       9.19434000      -7.26603000       0.26505763      -0.02078224       0.19529187
O        3.24560000       9.18599000      -7.03722000      -0.38261258      -0.27461132      -1.46959507
O        1.46011000      10.11666000      -4.68559000      -0.24496904       0.34717148       0.41392379
O        4.57824000      10.15989000      -4.57732000      -0.46074698       0.12955201      -0.27122405
O        1.61975000      10.47429000      -9.77667000       0.12618478       0.64914345      -1.53279288
O        4.74972000      10.23564000      -9.94869000       1.08233417      -0.20404455       0.64310883
Zn       1.56967000       0.37493000      -0.00603000      -0.00472427       0.98176914      -1.41317823
Zn       4.70901000       0.37493000      -0.00622000       0.00276266       0.98667965      -1.41637116
Zn       1.56967000       0.37493000      -5.24059000      -0.00301495       0.99484404      -1.39983989
Zn       4.70901000       0.37493000      -5.24077000       0.00376348       0.98454944      -1.40088890
Zn       3.13933000       1.37281000      -2.62340000       0.00201585      -0.17359163       0.69172311
Zn       6.27867000       1.37281000      -2.62359000      -0.00343488      -0.19899090       0.68115300
Zn       3.13933000       1.37281000      -7.85796000       0.00472458      -0.22484794       0.68599793
Zn       6.27867000       1.37281000      -7.85814000      -0.00781447      -0.18814540       0.69506681
Zn       0.00000000       3.36856000      -0.00594000      -0.06805548      -0.54798235      -0.27440323
Zn       3.13934000       3.36856000      -0.00613000       0.09013349      -0.40805800      -0.33149468
Zn       0.00000000       3.36856000      -5.24050000       0.17040771      -0.49347666      -0.25489916
Zn       3.13934000       3.36856000      -5.24068000      -0.22475217      -0.56349605      -0.20666669
Zn       1.56967000       4.36645000      -2.62331000       0.08090695      -0.21281408      -0.11560113
Zn       4.70900000       4.36645000      -2.62350000      -0.10878467      -0.15624883       0.13547991
Zn       1.56967000       4.36645000      -7.85787000      -0.01425137      -0.45393541       0.05684268
Zn       4.70900000       4.36645000      -7.85805000       0.03661460       0.02073773      -0.10041387
Zn       1.65248000       6.27255000     -10.36142000       1.19460612      -0.18922588      -0.13601844
Zn       5.10833000       6.38746000      -0.07011000      -1.98005526      -0.60451973      -0.02605641
Zn       1.36606000       6.34751000      -5.23395000       0.40609136      -0.47442177       0.35383927
Zn       4.47002000       6.12476000      -5.31112000       0.38551423       1.24568928       1.04167704
Zn       3.02507000       7.25467000      -2.35661000      -0.03127980      -0.00694383      -0.92721099
Zn       6.16472000       7.15298000      -2.68518000       1.46098871      -0.22183252      -0.72945096
Zn       3.02615000       7.29666000      -7.89124000       0.16239578      -0.43549564       0.40749149
Zn       6.19721000       7.31973000      -7.76403000       0.26731975      -0.87129733      -0.02705412
Zn       0.23892000       9.32197000     -10.35100000      -1.47722315       0.11851466      -1.07509179
Zn       3.11765000       9.41579000     -10.42259000       0.23627626      -0.19092950      -0.71698307
Zn       6.09630000       9.35213000      -5.36527000       0.21226167      -0.13172384       0.62594240
Zn       2.98385000       9.05841000      -5.09355000       0.76612741       0.20012423       0.01741655
Zn       1.46200000       9.73037000      -2.86486000       0.35908074       0.13328816      -0.02409500
Zn       4.80472000       9.74155000      -2.81973000      -0.67955206       0.08455048       0.54582165
Zn       1.71327000       9.91345000      -8.10556000       0.83202910      -0.29341086       2.47900730
Zn       4.81483000       9.63557000      -8.15699000      -1.15831042       0.99860895      -0.34213898
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.32466151 magmom=5.79e-05 free_energy=-279.32477924 stress="-0.010078451595391051 3.9876571141138455e-05 -0.0013603561690419094 3.9876571141138455e-05 0.015970511944696578 0.000242200282392237 -0.0013603561690419094 0.000242200282392237 0.002783536990929983" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00100600       0.03112893       0.71434709
O        4.70901000       0.37493000      -1.99708000      -0.00208728       0.02608847       0.71581746
O        1.56967000       0.37493000      -7.23145000      -0.00273457       0.03258741       0.73475837
O        4.70901000       0.37493000      -7.23163000       0.00328932       0.03162999       0.73389386
O        3.13933000       1.37281000      -4.61426000       0.00680630      -0.06541693       0.09898887
O        6.27867000       1.37281000      -4.61445000      -0.01437683      -0.09530256       0.09522572
O        3.13933000       1.37281000      -9.84882000      -0.01228966      -0.11956602       0.10681753
O        6.27867000       1.37281000      -9.84900000       0.03181177      -0.12929308       0.11106843
O        0.00000000       3.36856000      -1.99680000      -0.05455457      -0.51385086      -0.05080911
O        3.13934000       3.36856000      -1.99698000      -0.05942473      -0.42454661      -0.05733517
O        0.00000000       3.36856000      -7.23136000      -0.01979995      -0.39233262       0.10109947
O        3.13934000       3.36856000      -7.23154000      -0.02297548      -0.51967265       0.11250592
O        1.56967000       4.36645000      -4.61417000      -0.22310381       0.13660586       0.20172860
O        4.70900000       4.36645000      -4.61435000       0.02903261      -0.55643479       0.31105413
O        1.56967000       4.36645000      -9.84873000       0.15103184       0.15023838       0.28960042
O        4.70900000       4.36645000      -9.84891000       0.28848843       0.62027659      -0.07998065
O        1.39521000       6.21632000      -1.80492000       0.29587536      -0.26800904      -0.52372269
O        4.64344000       6.24302000      -1.93312000      -0.20952416      -0.11806183      -0.41802354
O        1.57643000       6.21710000      -7.13548000      -0.96144136       0.00051094      -0.27053645
O        4.59526000       6.23167000      -7.27513000       0.80251845       0.39412744       0.45096744
O        2.94266000       7.16527000      -4.43919000       0.87453039       0.39902442      -0.09594202
O        6.05147000       7.36571000      -4.68908000       0.25006551      -0.24994295       0.19684145
O        3.35513000       7.49240000      -9.81248000      -0.41226466      -0.74443303      -0.07772089
O        0.26827000       7.42638000      -9.67900000      -0.38806434      -0.06451983      -0.09586052
O        6.20352000       8.93817000      -1.82444000       0.19913609       0.67288603      -0.26170249
O        3.12287000       9.11731000      -1.97426000      -0.27564222       0.36433134       0.88521871
O        0.14395000       9.17892000      -7.12808000      -0.46574444       0.13213653      -0.87185437
O        3.11326000       9.31561000      -7.07086000       2.17063491      -1.48983033       0.64134494
O        1.50246000      10.22644000      -4.49826000      -0.97669618      -0.12654379      -1.05561588
O        4.51902000      10.26926000      -4.57460000       0.11992731       0.17327818       0.15786798
O        1.58257000      10.58375000      -9.80764000       0.50986924      -0.56346877      -0.00956009
O        4.75146000      10.24604000      -9.86117000       0.23007111       0.14505572      -0.30096281
Zn       1.56967000       0.37493000      -0.00603000      -0.00112228       0.98099887      -1.40243988
Zn       4.70901000       0.37493000      -0.00622000       0.00005542       0.99574440      -1.40444205
Zn       1.56967000       0.37493000      -5.24059000      -0.00219033       0.97845985      -1.41327556
Zn       4.70901000       0.37493000      -5.24077000       0.00401855       0.97118191      -1.41315506
Zn       3.13933000       1.37281000      -2.62340000      -0.00406785      -0.20371638       0.70533520
Zn       6.27867000       1.37281000      -2.62359000       0.00112533      -0.19399056       0.70579501
Zn       3.13933000       1.37281000      -7.85796000       0.00549543      -0.19554730       0.67297602
Zn       6.27867000       1.37281000      -7.85814000      -0.00651545      -0.21757126       0.66464382
Zn       0.00000000       3.36856000      -0.00594000      -0.21029566      -0.41240217      -0.24128549
Zn       3.13934000       3.36856000      -0.00613000       0.24013045      -0.36784743      -0.24584322
Zn       0.00000000       3.36856000      -5.24050000       0.14257655      -0.64107072      -0.28726982
Zn       3.13934000       3.36856000      -5.24068000      -0.16649939      -0.59290249      -0.31583154
Zn       1.56967000       4.36645000      -2.62331000       0.01839404       0.01087719       0.18952263
Zn       4.70900000       4.36645000      -2.62350000      -0.06900536      -0.03937000       0.32607498
Zn       1.56967000       4.36645000      -7.85787000      -0.02281871      -0.22502167       0.12517276
Zn       4.70900000       4.36645000      -7.85805000       0.00881655      -0.31846605      -0.38730789
Zn       1.75444000       6.27864000     -10.32900000       0.43350227       0.42761191       0.11360939
Zn       5.11250000       6.43413000      -0.08956000      -1.04670678      -0.17124547       0.99028430
Zn       1.39139000       6.30258000      -5.19281000       0.02729751      -0.13961388       0.21905480
Zn       4.59956000       6.14033000      -5.29279000      -0.63517637       1.24622182       0.26412881
Zn       2.95849000       7.23947000      -2.38921000       0.54434483      -0.83726421      -0.57097166
Zn       6.21002000       7.14880000      -2.73602000      -0.15572724      -0.02986920      -0.01762502
Zn       3.01829000       7.19317000      -7.86094000       0.55998264       1.05672318      -0.50930219
Zn       6.22467000       7.30760000      -7.72895000       0.16554242      -0.65770207       0.04134294
Zn       0.18322000       9.41576000     -10.34952000      -0.75893575      -0.20431108      -0.52682744
Zn       3.10633000       9.44982000     -10.45448000       0.08907179       0.04230056      -0.18058238
Zn       6.03804000       9.41663000      -5.27640000       1.26726139       0.25585407       0.53791126
Zn       3.01557000       9.13657000      -5.02183000      -0.24338507      -0.01138209      -0.85930942
Zn       1.47323000       9.67394000      -2.79004000      -0.44903167       0.22140521       0.80607871
Zn       4.72937000       9.72736000      -2.82583000       0.39466488       0.25106680       0.49169555
Zn       1.77005000       9.91544000      -8.06472000      -1.47202198       0.96531832      -0.65603307
Zn       4.81059000       9.70584000      -8.11914000      -0.52215051       0.18684940       1.08835580
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.04353912 magmom=0.0001163 free_energy=-279.04370783 stress="-0.01192237143646629 -0.0011843336092699525 -0.0005218327487406063 -0.0011843336092699525 0.019150075704312763 -0.0012399667828182556 -0.0005218327487406063 -0.0012399667828182556 0.0061969443699923955" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00061351       0.02648032       0.70515939
O        4.70901000       0.37493000      -1.99708000      -0.00475375       0.03428881       0.70518065
O        1.56967000       0.37493000      -7.23145000       0.00182014       0.03223691       0.74734840
O        4.70901000       0.37493000      -7.23163000      -0.00021047       0.03567148       0.74715454
O        3.13933000       1.37281000      -4.61426000      -0.00352807      -0.04118495       0.08771896
O        6.27867000       1.37281000      -4.61445000       0.00017798      -0.06323408       0.08636169
O        3.13933000       1.37281000      -9.84882000      -0.01796788      -0.16224644       0.11873830
O        6.27867000       1.37281000      -9.84900000       0.03663343      -0.15035596       0.12159014
O        0.00000000       3.36856000      -1.99680000      -0.00279827      -0.53738244      -0.11029126
O        3.13934000       3.36856000      -1.99698000      -0.19387802      -0.47627673      -0.11471910
O        0.00000000       3.36856000      -7.23136000       0.05210747      -0.39741267       0.16384909
O        3.13934000       3.36856000      -7.23154000      -0.07087006      -0.40014905       0.16367440
O        1.56967000       4.36645000      -4.61417000      -0.13033253       0.01782143       0.28148811
O        4.70900000       4.36645000      -4.61435000      -0.02064728      -0.04481935       0.09071422
O        1.56967000       4.36645000      -9.84873000       0.17235627       0.39031790       0.23312078
O        4.70900000       4.36645000      -9.84891000       0.23463991       0.37814069       0.03190099
O        1.32706000       6.21746000      -1.85161000       0.81006469      -0.27517031       0.27017339
O        4.56542000       6.16348000      -1.87594000       0.33361123       0.93123768      -1.00844249
O        1.53782000       6.26519000      -7.11130000      -0.00120493      -0.74105506       0.10394151
O        4.67200000       6.25934000      -7.28941000      -0.04125164      -0.38365116       0.98670488
O        3.03052000       7.26129000      -4.44139000      -0.01368233      -0.13296469      -0.31622920
O        6.06621000       7.34404000      -4.70598000       1.20784147       0.76270359       0.63158346
O        3.37241000       7.35968000      -9.81072000      -0.10772103       0.57301509       0.11966616
O        0.21427000       7.46661000      -9.63651000       0.31609632      -0.40993497      -0.78753352
O        6.18615000       9.11953000      -1.79227000      -0.60631223      -0.85169525      -0.84052447
O        3.09529000       9.13829000      -1.86783000       0.07620222      -0.67862055      -0.78486439
O        0.09478000       9.20030000      -7.14604000       0.64203637       0.30374193       0.21968808
O        3.31129000       9.15839000      -7.06495000      -1.51995770      -0.46267645       0.19295177
O        1.35204000      10.29612000      -4.47863000       1.01520659      -0.86615985       0.45936477
O        4.47762000      10.41596000      -4.53856000       0.20675303      -0.38126263       0.36300556
O        1.64349000      10.60949000      -9.92878000      -0.00421971      -0.98692770       1.53621430
O        4.79702000      10.29827000      -9.80538000      -1.35473435       0.25810670      -0.02139741
Zn       1.56967000       0.37493000      -0.00603000      -0.00074189       0.98471558      -1.39932450
Zn       4.70901000       0.37493000      -0.00622000      -0.00008148       1.00418759      -1.39960783
Zn       1.56967000       0.37493000      -5.24059000      -0.00323735       0.96670776      -1.41705143
Zn       4.70901000       0.37493000      -5.24077000       0.00447788       0.96923600      -1.41762355
Zn       3.13933000       1.37281000      -2.62340000      -0.00752665      -0.19630131       0.73360880
Zn       6.27867000       1.37281000      -2.62359000       0.00212415      -0.18044074       0.73486352
Zn       3.13933000       1.37281000      -7.85796000       0.00485047      -0.21804128       0.64440962
Zn       6.27867000       1.37281000      -7.85814000      -0.00513311      -0.21551446       0.64559090
Zn       0.00000000       3.36856000      -0.00594000      -0.26696990      -0.28705647      -0.22038856
Zn       3.13934000       3.36856000      -0.00613000       0.30885729      -0.33895605      -0.21659283
Zn       0.00000000       3.36856000      -5.24050000      -0.01730998      -0.70691671      -0.34055207
Zn       3.13934000       3.36856000      -5.24068000       0.00908461      -0.60904857      -0.34540948
Zn       1.56967000       4.36645000      -2.62331000      -0.00483996      -0.23782108       0.37039625
Zn       4.70900000       4.36645000      -2.62350000      -0.00997455      -0.26907382       0.29331884
Zn       1.56967000       4.36645000      -7.85787000      -0.06943241      -0.03672760       0.13171817
Zn       4.70900000       4.36645000      -7.85805000       0.03183566      -0.10510906      -0.38345741
Zn       1.88202000       6.30202000     -10.29381000      -1.40952401      -0.05064789      -0.37325733
Zn       5.05374000       6.46851000      -0.05522000      -0.16986181      -0.24562185       0.94299328
Zn       1.42543000       6.24997000      -5.13878000       0.58958405       0.49253050      -0.15250597
Zn       4.69079000       6.21965000      -5.25642000      -1.65039536      -0.18878171      -0.45262359
Zn       2.92178000       7.18127000      -2.45566000       0.93416597      -0.23800771      -0.03665863
Zn       6.25294000       7.14174000      -2.79407000      -1.27885584       0.31153073       0.82456605
Zn       3.04410000       7.14233000      -7.85336000       0.67002045       1.06222877      -0.19332613
Zn       6.26239000       7.25899000      -7.69186000      -0.01923257       0.59495023      -0.45818909
Zn       0.08741000       9.49846000     -10.37653000       0.73669594      -0.42305323       0.34460080
Zn       3.10227000       9.48521000      -0.02437000       0.85940937       0.20433672       1.34328610
Zn       6.04591000       9.49378000      -5.16039000       0.41889324      -0.03388088      -0.85711366
Zn       3.03731000       9.21662000      -4.99353000      -0.87714610       0.38093759      -0.89004763
Zn       1.46504000       9.63527000      -2.68564000       0.06360103       1.23948829      -1.10683472
Zn       4.66875000       9.72797000      -2.80339000       0.26870910       0.63559428       0.17534410
Zn       1.77204000       9.94921000      -8.01106000      -0.45503656       0.05754018      -0.50500194
Zn       4.77537000       9.79428000      -8.03119000       0.33089993       0.37643397      -0.20242176
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.18708715 magmom=0.0001383 free_energy=-279.18765457 stress="-0.011851742013635555 -0.00046752586467400784 -0.0006994919133449884 -0.00046752586467400784 0.018553221289146903 1.892511699793741e-05 -0.0006994919133449884 1.892511699793741e-05 0.004226048659116722" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00205297       0.01935999       0.71379082
O        4.70901000       0.37493000      -1.99708000      -0.00238031       0.00733030       0.71490115
O        1.56967000       0.37493000      -7.23145000       0.00805148       0.01680007       0.74363720
O        4.70901000       0.37493000      -7.23163000      -0.00575884       0.00801333       0.74394579
O        3.13933000       1.37281000      -4.61426000      -0.01101297      -0.07504986       0.09795701
O        6.27867000       1.37281000      -4.61445000       0.01328266      -0.08172620       0.10128305
O        3.13933000       1.37281000      -9.84882000      -0.00619074      -0.15640101       0.10892306
O        6.27867000       1.37281000      -9.84900000       0.02547055      -0.14344504       0.10506851
O        0.00000000       3.36856000      -1.99680000      -0.06191226      -0.53183227      -0.04996732
O        3.13934000       3.36856000      -1.99698000      -0.07898699      -0.50335280      -0.04640947
O        0.00000000       3.36856000      -7.23136000       0.00231894      -0.61458450       0.10816977
O        3.13934000       3.36856000      -7.23154000      -0.00615332      -0.47758048       0.10563559
O        1.56967000       4.36645000      -4.61417000      -0.02554260      -0.28143663       0.41539138
O        4.70900000       4.36645000      -4.61435000       0.06296557       0.28949560       0.08893127
O        1.56967000       4.36645000      -9.84873000       0.23448529       0.43603123       0.19999056
O        4.70900000       4.36645000      -9.84891000       0.16487240       0.66587529       0.02787823
O        1.41368000       6.17262000      -1.85519000      -0.22573078       0.31624474       0.21015082
O        4.58359000       6.26664000      -2.02173000       1.09883312      -0.08928681       0.66709113
O        1.49152000       6.16388000      -7.07406000       1.05028438       0.41344365      -0.39865006
O        4.75178000       6.22178000      -7.11722000      -0.47009318      -0.01532567      -1.01939463
O        3.13463000       7.33721000      -4.50524000      -0.27549402      -0.35383004       0.02444045
O        0.01775000       7.45480000      -4.63231000      -0.49205469      -0.05558698      -0.75447372
O        3.37493000       7.35443000      -9.77647000       0.14518572       0.91006990       0.19536206
O        0.22190000       7.43200000      -9.73784000       0.26865013       0.20243088       0.35420695
O        6.08559000       9.13126000      -1.89216000       0.83213138      -0.63706433       1.27511351
O        3.06854000       9.03587000      -1.87472000      -0.05908340       0.01530088       0.24279026
O        0.14219000       9.28828000      -7.13846000      -0.41958872      -0.01414358       0.43703587
O        3.30457000       8.90400000      -7.00679000      -0.66358971       1.76953304      -0.46926303
O        1.41407000      10.20754000      -4.39547000       0.64491077       0.38808041      -0.18570570
O        4.48475000      10.49233000      -4.44921000       0.19743407      -0.29195509      -0.73075432
O        1.67697000      10.43809000      -9.73862000      -1.09067110       0.25034969      -0.79918629
O        4.62599000      10.40116000      -9.76245000       1.29579013       0.06294046       0.54466838
Zn       1.56967000       0.37493000      -0.00603000      -0.00039644       0.99860733      -1.39659354
Zn       4.70901000       0.37493000      -0.00622000       0.00033454       1.00811041      -1.39874920
Zn       1.56967000       0.37493000      -5.24059000      -0.00535094       0.98137457      -1.41752212
Zn       4.70901000       0.37493000      -5.24077000       0.00686187       0.98759008      -1.42023785
Zn       3.13933000       1.37281000      -2.62340000       0.00233096      -0.18120601       0.71666991
Zn       6.27867000       1.37281000      -2.62359000      -0.00556748      -0.16545124       0.71579285
Zn       3.13933000       1.37281000      -7.85796000       0.00532253      -0.18628827       0.66677129
Zn       6.27867000       1.37281000      -7.85814000      -0.00455290      -0.14658208       0.68203992
Zn       0.00000000       3.36856000      -0.00594000      -0.13522287      -0.28410208      -0.25386108
Zn       3.13934000       3.36856000      -0.00613000       0.17126618      -0.39240584      -0.24068059
Zn       0.00000000       3.36856000      -5.24050000      -0.13227118      -0.59027433      -0.37990157
Zn       3.13934000       3.36856000      -5.24068000       0.12030852      -0.53449282      -0.34476297
Zn       1.56967000       4.36645000      -2.62331000      -0.01404174      -0.45479699       0.32731159
Zn       4.70900000       4.36645000      -2.62350000      -0.01269131      -0.01561191       0.26150468
Zn       1.56967000       4.36645000      -7.85787000      -0.09007694      -0.35386196       0.03324506
Zn       4.70900000       4.36645000      -7.85805000       0.08017889      -0.10347498      -0.11882474
Zn       1.92939000       6.31917000     -10.28175000      -2.11779691      -0.66018600      -0.81022424
Zn       4.98053000       6.48472000     -10.44087000       0.05878799      -0.88325741      -0.60847708
Zn       1.49249000       6.22377000      -5.09308000       0.70274990       0.87817246      -0.40162672
Zn       4.70210000       6.30291000      -5.23300000      -0.34706186       0.23193656       1.03541976
Zn       2.93538000       7.10768000      -2.53110000       0.55860237       0.32691224      -0.44346387
Zn       6.22987000       7.14688000      -2.79851000      -0.55482249      -0.17151525       1.74220241
Zn       3.10826000       7.14844000      -7.85571000       0.03108720      -0.34639779       0.73176886
Zn       0.02131000       7.24059000      -7.68108000       0.02396378       0.84102217      -0.78405212
Zn       0.01827000       9.55934000     -10.38891000      -0.03509011      -0.43140503       0.18260430
Zn       3.14391000       9.52319000      -0.00545000       0.16229942      -0.91811670      -0.16532409
Zn       6.07690000       9.56865000      -5.08742000      -0.10209456      -0.31486813      -1.00273002
Zn       3.01280000       9.31478000      -5.01633000      -0.06908140      -0.25101385      -0.73299034
Zn       1.45734000       9.65904000      -2.62965000       0.04694886       0.53766663      -0.27581462
Zn       4.61719000       9.76404000      -2.77164000      -0.71492346       0.59527560      -0.03684192
Zn       1.73682000       9.99025000      -7.98788000       0.26614816      -1.03070363       1.41264518
Zn       4.74900000       9.89834000      -7.93967000      -0.04862451      -0.41935395      -0.04785544
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.31353008 magmom=0.0005018 free_energy=-279.31401363 stress="-0.010123581576106844 0.00032576561361842094 0.0016144568497750485 0.00032576561361842094 0.02008965781433527 0.0003227549904840055 0.0016144568497750485 0.0003227549904840055 0.00704511190805163" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00529992       0.02989572       0.71621544
O        4.70901000       0.37493000      -1.99708000      -0.00671127       0.01215890       0.71844868
O        1.56967000       0.37493000      -7.23145000       0.00222637       0.00709935       0.74067204
O        4.70901000       0.37493000      -7.23163000       0.00023271       0.00079802       0.74173570
O        3.13933000       1.37281000      -4.61426000      -0.01362083      -0.09136883       0.11667382
O        6.27867000       1.37281000      -4.61445000       0.01656931      -0.08276467       0.11056567
O        3.13933000       1.37281000      -9.84882000       0.00081955      -0.13033445       0.08934892
O        6.27867000       1.37281000      -9.84900000       0.01531810      -0.12405957       0.09391488
O        0.00000000       3.36856000      -1.99680000      -0.05080199      -0.52414695      -0.01841817
O        3.13934000       3.36856000      -1.99698000       0.03388939      -0.41047613      -0.02413014
O        0.00000000       3.36856000      -7.23136000       0.03495562      -0.61498845       0.07475919
O        3.13934000       3.36856000      -7.23154000       0.04196062      -0.62853850       0.08805682
O        1.56967000       4.36645000      -4.61417000      -0.02150317      -0.09646865       0.41067261
O        4.70900000       4.36645000      -4.61435000       0.06609122       0.58199463       0.15857805
O        1.56967000       4.36645000      -9.84873000       0.26776027       0.26598832       0.18850110
O        4.70900000       4.36645000      -9.84891000       0.08189747       0.78745510      -0.03833686
O        1.48149000       6.18339000      -1.82090000      -0.04955556       0.11053436      -0.42350956
O        4.74793000       6.33769000      -2.02173000      -1.82848634      -1.56973337       1.21617979
O        1.64988000       6.15304000      -7.10955000      -0.47420197       0.80527668       0.02418838
O        4.74295000       6.18617000      -7.11765000       0.59360677       0.65980838      -0.25267665
O        3.17202000       7.34582000      -4.55896000      -0.32312088       0.31873170       0.38609573
O        0.15842000       7.55453000      -4.66377000      -0.97608475      -0.80144312       0.46564828
O        3.39243000       7.52587000      -9.71740000      -0.44559191      -0.62138302      -0.43667491
O        0.27003000       7.41923000      -9.77011000      -0.60953280      -0.17092757       0.80605650
O        6.10020000       9.03047000      -1.78879000      -0.18231427       0.72059927      -0.53561898
O        3.04563000       8.93627000      -1.86084000       0.28398884       0.70291494       0.26084931
O        0.10232000       9.37116000      -7.03272000      -0.78943701      -0.40183059      -0.05698248
O        3.12160000       9.00515000      -7.03159000       0.81454814       0.94854841      -0.08340818
O        1.56843000      10.22043000      -4.33244000      -1.56370673       1.06176705      -0.18924958
O        4.53982000      10.49908000      -4.48478000      -0.06908474      -0.24310001       0.19597584
O        1.52216000      10.30739000      -9.70643000       1.18937434       0.44164396      -0.24339064
O        4.65522000      10.51441000      -9.63173000       0.04183730      -0.25750115      -0.47417616
Zn       1.56967000       0.37493000      -0.00603000       0.00027607       0.99870794      -1.39036614
Zn       4.70901000       0.37493000      -0.00622000      -0.00344708       1.00267767      -1.39376039
Zn       1.56967000       0.37493000      -5.24059000      -0.00450863       0.98260821      -1.42382348
Zn       4.70901000       0.37493000      -5.24077000       0.00243474       0.99077917      -1.42562711
Zn       3.13933000       1.37281000      -2.62340000       0.00698589      -0.21266810       0.68911789
Zn       6.27867000       1.37281000      -2.62359000      -0.00972692      -0.17431181       0.69878533
Zn       3.13933000       1.37281000      -7.85796000       0.00283785      -0.13970116       0.69617431
Zn       6.27867000       1.37281000      -7.85814000      -0.00267817      -0.13824596       0.69956399
Zn       0.00000000       3.36856000      -0.00594000      -0.06158789      -0.31499306      -0.26755458
Zn       3.13934000       3.36856000      -0.00613000       0.08217131      -0.43147298      -0.21240737
Zn       0.00000000       3.36856000      -5.24050000      -0.16241977      -0.48748893      -0.38476063
Zn       3.13934000       3.36856000      -5.24068000       0.15375836      -0.49777786      -0.39602469
Zn       1.56967000       4.36645000      -2.62331000      -0.09854325      -0.28906277       0.36281110
Zn       4.70900000       4.36645000      -2.62350000       0.04988833       0.11840424       0.23257129
Zn       1.56967000       4.36645000      -7.85787000      -0.08590608      -0.41298873       0.03278392
Zn       4.70900000       4.36645000      -7.85805000       0.04931190      -0.27450844      -0.00362918
Zn       1.86473000       6.30737000     -10.31101000      -0.61752210       0.48518734      -0.13478517
Zn       4.91288000       6.45614000     -10.38475000       0.36331525      -0.30567531      -0.37786851
Zn       1.59561000       6.24539000      -5.07301000      -0.09064098       0.58012789      -0.86835658
Zn       4.69283000       6.39185000      -5.16652000       0.97164705      -0.40609063      -0.08342769
Zn       2.98653000       7.04815000      -2.62521000       0.64671998       0.31481292       0.24626417
Zn       6.18770000       7.15422000      -2.72441000       1.75398809       1.03128719      -0.40273539
Zn       3.17675000       7.14374000      -7.82123000      -0.04583227       0.24751031       0.27462436
Zn       0.06146000       7.26720000      -7.71280000       0.22381064       0.13417489      -0.35394640
Zn       6.22973000       9.59206000     -10.38913000      -0.50510327      -0.76001068       0.28842687
Zn       3.19770000       9.51852000     -10.44769000      -0.40190561      -0.25367126       0.55146309
Zn       6.10954000       9.62358000      -5.07064000       1.00125589      -0.35265488      -0.34471812
Zn       2.99260000       9.39320000      -5.08794000       1.12056225      -0.87356466      -0.78586182
Zn       1.44999000       9.71369000      -2.58990000      -0.41454988      -0.15462136       0.47122927
Zn       4.53985000       9.82733000      -2.73766000       0.30189677      -0.21307012       0.17477928
Zn       1.71617000       9.97834000      -7.89508000      -0.26481091      -0.27305478      -0.24694892
Zn       4.72460000       9.98269000      -7.85316000      -0.04829929      -0.60679406       0.25144283
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.44764022 magmom=0.0001798 free_energy=-279.44793065 stress="-0.011361565880864464 -0.0002624582050074064 -6.323254795055863e-05 -0.0002624582050074064 0.022782659187583123 0.0010226033938642279 -6.323254795055863e-05 0.0010226033938642279 0.007040488060777975" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00117821       0.01148223       0.71964120
O        4.70901000       0.37493000      -1.99708000      -0.00197760       0.02070792       0.71920889
O        1.56967000       0.37493000      -7.23145000       0.00251967       0.02283168       0.73307675
O        4.70901000       0.37493000      -7.23163000      -0.00052995       0.02522527       0.73303490
O        3.13933000       1.37281000      -4.61426000      -0.00716391      -0.08865850       0.08740463
O        6.27867000       1.37281000      -4.61445000       0.01213075      -0.07495291       0.08723725
O        3.13933000       1.37281000      -9.84882000      -0.00212440      -0.12545500       0.11715725
O        6.27867000       1.37281000      -9.84900000       0.01376997      -0.12727074       0.11573276
O        0.00000000       3.36856000      -1.99680000       0.05173438      -0.56825082      -0.02271351
O        3.13934000       3.36856000      -1.99698000      -0.10204381      -0.56851129      -0.02233671
O        0.00000000       3.36856000      -7.23136000       0.11126553      -0.42728727       0.07814222
O        3.13934000       3.36856000      -7.23154000       0.02149259      -0.40491290       0.08231875
O        1.56967000       4.36645000      -4.61417000       0.05356823       0.36771097       0.19187316
O        4.70900000       4.36645000      -4.61435000      -0.01667398       0.81183779       0.09031533
O        1.56967000       4.36645000      -9.84873000       0.19996767       0.35016412       0.24092081
O        4.70900000       4.36645000      -9.84891000       0.04357320       0.49057878       0.22822992
O        1.51918000       6.22359000      -1.87024000      -0.29992243      -0.00602749      -0.29214930
O        4.65556000       6.15545000      -1.82220000       0.29129055       0.74182344      -0.87578702
O        1.70326000       6.28834000      -7.13403000      -0.71806651      -0.49474860       0.41584862
O        4.84110000       6.27057000      -7.18486000      -0.07003233      -0.18441196       0.83824004
O        3.15204000       7.41660000      -4.54824000       0.22973560       0.42843423      -0.29330111
O        0.08580000       7.48206000      -4.61516000      -0.17438900      -0.52260003       0.50741829
O        3.31721000       7.55959000      -9.73021000      -0.18322782      -1.15899991       0.16855909
O        0.19898000       7.38038000      -9.65713000      -0.39497001      -0.03020008      -0.86793577
O        6.09387000       9.05648000      -1.77480000      -0.44765530       0.29464325      -0.58384327
O        3.06732000       8.97996000      -1.80663000      -0.30064652       0.18223148      -0.45181015
O        6.22032000       9.35805000      -6.95890000       1.44935145      -0.61696164      -0.75387219
O        3.15505000       9.28521000      -7.04583000       0.32867392      -1.19068426       0.15562336
O        1.47144000      10.42025000      -4.32397000       0.91131757      -0.52313213       0.26578856
O        4.56665000      10.45329000      -4.48977000      -0.38649139      -0.25897102       0.51143183
O        1.57065000      10.28266000      -9.77471000      -0.03046072      -0.01549918       1.09733596
O        4.71977000      10.57294000      -9.57884000      -0.57741545      -0.45376418      -0.25696414
Zn       1.56967000       0.37493000      -0.00603000       0.00090542       0.98769985      -1.41097578
Zn       4.70901000       0.37493000      -0.00622000      -0.00243674       0.99487797      -1.40999420
Zn       1.56967000       0.37493000      -5.24059000       0.00000151       0.97817917      -1.40576071
Zn       4.70901000       0.37493000      -5.24077000      -0.00122239       0.98586327      -1.40595486
Zn       3.13933000       1.37281000      -2.62340000      -0.00269122      -0.16936523       0.71431074
Zn       6.27867000       1.37281000      -2.62359000       0.00026390      -0.15886965       0.71883465
Zn       3.13933000       1.37281000      -7.85796000       0.00260276      -0.20964886       0.66012862
Zn       6.27867000       1.37281000      -7.85814000       0.00096410      -0.19913828       0.66593842
Zn       0.00000000       3.36856000      -0.00594000      -0.10039985      -0.33908981      -0.29762639
Zn       3.13934000       3.36856000      -0.00613000       0.11974969      -0.39399552      -0.28060829
Zn       0.00000000       3.36856000      -5.24050000      -0.12459883      -0.42879828      -0.31186721
Zn       3.13934000       3.36856000      -5.24068000       0.12935985      -0.49980466      -0.29780107
Zn       1.56967000       4.36645000      -2.62331000      -0.10703808      -0.24869117       0.35623552
Zn       4.70900000       4.36645000      -2.62350000       0.07785754      -0.37588072       0.14984060
Zn       1.56967000       4.36645000      -7.85787000      -0.04054356       0.15268458       0.17980180
Zn       4.70900000       4.36645000      -7.85805000       0.08719309       0.08100931       0.06939826
Zn       1.76286000       6.31892000     -10.34878000      -0.15798154       0.65492810       0.10068655
Zn       4.86560000       6.40946000     -10.35117000       0.02743759       0.04321573       0.28780813
Zn       1.68689000       6.29656000      -5.10133000      -1.07419642      -0.11088961      -0.77625322
Zn       4.73228000       6.45506000      -5.10219000       0.82206578      -0.80882539      -0.89784862
Zn       3.06970000       7.01167000      -2.69710000       0.47265787       0.64528085       1.47682239
Zn       6.21203000       7.19999000      -2.65253000      -0.08628503      -0.09447831       0.54820371
Zn       3.24337000       7.15308000      -7.77883000       0.28254208       0.94777374      -0.71754257
Zn       0.11077000       7.30459000      -7.76103000       0.09276455       0.37448995       0.51291583
Zn       6.14622000       9.58346000     -10.36974000       0.71609615      -0.39018304       0.61889898
Zn       3.22838000       9.49703000     -10.39527000      -0.08761680       0.09807516       0.72918713
Zn       6.18826000       9.65543000      -5.07196000       0.15719432      -0.34092277       0.34667226
Zn       3.01887000       9.43189000      -5.18434000      -0.37653988       0.63186012       1.65700225
Zn       1.42616000       9.76174000      -2.53394000       0.32545366       0.19060958      -0.53715459
Zn       4.47794000       9.88011000      -2.69999000       0.56320769      -0.08527969      -0.38175826
Zn       1.66220000       9.95424000      -7.81617000      -1.99714682       0.50835006      -2.11269434
Zn       4.69781000      10.03535000      -7.76699000       0.27260143       0.67259229      -1.31267212
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.46695209 magmom=0.0005482 free_energy=-279.46759356 stress="-0.012003324621225182 -0.0019126562329126206 -0.0004922030066861403 -0.0019126562329126206 0.022889584390320423 0.0018508296161002127 -0.0004922030066861403 0.0018508296161002127 0.0041576543768775485" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00109008      -0.00910406       0.73170454
O        4.70901000       0.37493000      -1.99708000      -0.00194655       0.00840069       0.73067005
O        1.56967000       0.37493000      -7.23145000       0.00603340       0.02434431       0.71914942
O        4.70901000       0.37493000      -7.23163000      -0.00437031       0.02592299       0.71932719
O        3.13933000       1.37281000      -4.61426000      -0.00311777      -0.13433696       0.08057779
O        6.27867000       1.37281000      -4.61445000       0.00800261      -0.13940251       0.08494759
O        3.13933000       1.37281000      -9.84882000      -0.00024538      -0.13373106       0.12576591
O        6.27867000       1.37281000      -9.84900000       0.00494071      -0.14153791       0.11917592
O        0.00000000       3.36856000      -1.99680000       0.04623029      -0.54932835       0.03597673
O        3.13934000       3.36856000      -1.99698000      -0.15193941      -0.59691592       0.03933860
O        0.00000000       3.36856000      -7.23136000       0.08283920      -0.38124481       0.02075917
O        3.13934000       3.36856000      -7.23154000       0.02891758      -0.28039439       0.01114123
O        1.56967000       4.36645000      -4.61417000       0.16180636       0.51449695       0.06922737
O        4.70900000       4.36645000      -4.61435000      -0.08561196       0.66581036       0.12213888
O        1.56967000       4.36645000      -9.84873000       0.05328519       0.56295358       0.19671992
O        4.70900000       4.36645000      -9.84891000       0.04777926       0.29493948       0.41465455
O        1.50629000       6.26137000      -1.96699000       0.30330877      -0.16303207       0.58574328
O        4.59121000       6.11269000      -1.78302000       0.87843118       0.95250086      -0.58279233
O        1.63594000       6.33173000      -7.09336000       0.75990397      -0.46243326      -0.64115830
O        4.91188000       6.32288000      -7.08987000      -0.65696315      -0.43967182      -0.17884519
O        3.16418000       7.54980000      -4.57464000       0.07037812      -0.80822301       0.20989397
O        0.01674000       7.33175000      -4.46027000       1.41877438       0.92445547      -0.18702494
O        3.20196000       7.37138000      -9.72024000       0.13492266       0.34349290       0.09248673
O        0.04994000       7.35258000      -9.70939000       0.44011945       0.80034039      -0.39583435
O        6.01263000       9.15766000      -1.86144000       0.50057346      -0.00292905       0.98693696
O        3.02605000       9.06882000      -1.81065000      -0.20220684      -0.17760037       0.74000362
O        0.02731000       9.23631000      -7.02162000      -0.73301265       0.25957114       0.72955597
O        3.21385000       9.29626000      -7.03796000      -1.13768354      -0.64227653      -0.73359133
O        1.52005000      10.51697000      -4.27894000       0.24135042      -0.68064330      -0.26463184
O        4.54724000      10.37326000      -4.42578000       1.00075903       0.36546150      -1.03765284
O        1.62849000      10.27398000      -9.63435000      -0.97546779      -0.03160168      -1.08520569
O        4.67115000      10.54263000      -9.58958000       0.19698306       0.04315876       0.10112924
Zn       1.56967000       0.37493000      -0.00603000      -0.00260907       0.99579803      -1.41780421
Zn       4.70901000       0.37493000      -0.00622000       0.00126771       0.99885274      -1.41491354
Zn       1.56967000       0.37493000      -5.24059000       0.00177240       0.99997368      -1.38437004
Zn       4.70901000       0.37493000      -5.24077000      -0.00352008       1.00533706      -1.38487183
Zn       3.13933000       1.37281000      -2.62340000      -0.00710444      -0.13519315       0.70079689
Zn       6.27867000       1.37281000      -2.62359000       0.00271007      -0.13984837       0.70347236
Zn       3.13933000       1.37281000      -7.85796000       0.00174923      -0.23136369       0.65502191
Zn       6.27867000       1.37281000      -7.85814000       0.00112186      -0.19668238       0.66518046
Zn       0.00000000       3.36856000      -0.00594000      -0.04022575      -0.38626366      -0.31256139
Zn       3.13934000       3.36856000      -0.00613000       0.05931885      -0.36414127      -0.32705243
Zn       0.00000000       3.36856000      -5.24050000      -0.07680657      -0.30996313      -0.22944232
Zn       3.13934000       3.36856000      -5.24068000       0.08793284      -0.39262345      -0.17745983
Zn       1.56967000       4.36645000      -2.62331000      -0.09995153      -0.14701256       0.17799331
Zn       4.70900000       4.36645000      -2.62350000       0.11517424      -0.51101234      -0.03060099
Zn       1.56967000       4.36645000      -7.85787000      -0.04878388       0.29330498       0.20407690
Zn       4.70900000       4.36645000      -7.85805000       0.14771452       0.31301840       0.25075128
Zn       1.65738000       6.36137000     -10.38238000      -0.14979236      -0.16827266      -0.34356788
Zn       4.82192000       6.36293000     -10.31037000      -0.62710360      -0.54731529      -0.21581497
Zn       1.71735000       6.34154000      -5.16584000      -0.82875117      -0.10126246       0.45570505
Zn       4.80359000       6.46423000      -5.09242000      -0.91258292      -1.06938852      -0.83666639
Zn       3.17062000       7.01399000      -2.69255000      -0.35486671       0.94846926       0.50820046
Zn       6.23811000       7.24377000      -2.56041000      -0.63697405      -0.17360544       0.70424186
Zn       3.31507000       7.20830000      -7.76879000      -0.35639574       0.24870385       0.15219490
Zn       0.16011000       7.35726000      -7.78218000      -0.37093391      -0.16149496       0.23627766
Zn       6.10397000       9.54768000     -10.32408000       1.47264392      -0.47172193      -0.13565897
Zn       3.24803000       9.47391000     -10.31172000      -0.70781038      -0.73945826      -0.23200161
Zn       6.27147000       9.66503000      -5.05821000      -0.44805114      -0.27474685       0.25984709
Zn       3.02663000       9.49372000      -5.19246000      -0.64050815       0.32887104       1.49733481
Zn       1.41725000       9.81424000      -2.50708000       0.10806499       0.22672329      -0.57927950
Zn       4.44949000       9.92315000      -2.68028000       0.13868077      -0.02258950       0.12767046
Zn       1.52317000       9.95582000      -7.84706000       0.96317469       0.06373188      -0.16311613
Zn       4.69802000      10.11455000      -7.75130000       0.77976172       0.10973331      -0.67387118
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.65866574 magmom=0.0007201 free_energy=-279.65986038 stress="-0.010010456426452931 0.0004916627541392221 -0.0004805475376463564 0.0004916627541392221 0.023613560239762552 0.0005368536332595573 -0.0004805475376463564 0.0005368536332595573 0.007717281271915063" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00349673       0.00237580       0.73286346
O        4.70901000       0.37493000      -1.99708000      -0.00411707       0.00219777       0.73253595
O        1.56967000       0.37493000      -7.23145000       0.00202496       0.00406159       0.71609280
O        4.70901000       0.37493000      -7.23163000      -0.00136129       0.00292723       0.71618817
O        3.13933000       1.37281000      -4.61426000       0.00587554      -0.15968998       0.10712555
O        6.27867000       1.37281000      -4.61445000       0.00024938      -0.16655624       0.10393309
O        3.13933000       1.37281000      -9.84882000       0.01413440      -0.11394787       0.10079420
O        6.27867000       1.37281000      -9.84900000      -0.01488175      -0.13061780       0.10285771
O        0.00000000       3.36856000      -1.99680000      -0.03963345      -0.47855128       0.06861664
O        3.13934000       3.36856000      -1.99698000       0.03869775      -0.42397100       0.07347726
O        0.00000000       3.36856000      -7.23136000       0.02101366      -0.44289027      -0.01251212
O        3.13934000       3.36856000      -7.23154000       0.09653820      -0.40792961      -0.02103935
O        1.56967000       4.36645000      -4.61417000       0.17080073       0.46774106       0.04055302
O        4.70900000       4.36645000      -4.61435000      -0.00546317       0.60636605       0.23035848
O        1.56967000       4.36645000      -9.84873000      -0.12647536       0.51008572       0.05836303
O        4.70900000       4.36645000      -9.84891000       0.08200525       0.12247406       0.32033922
O        1.55826000       6.26509000      -1.94710000       0.48212714      -0.07432151       0.19841358
O        4.73057000       6.25832000      -1.86705000       0.02355418      -0.82148931       0.56713957
O        1.69540000       6.27490000      -7.17414000      -0.15315667       0.14381269      -0.20352032
O        4.85881000       6.27937000      -7.04204000       0.46506026      -0.02758306      -1.09374272
O        3.20836000       7.52943000      -4.56719000       0.30891631      -0.42648989       0.14970467
O        0.18907000       7.34812000      -4.36352000      -0.64236217       0.41847662      -0.72814893
O        3.12304000       7.23919000      -9.68836000       0.45535060       0.90466557      -0.21705009
O        6.25467000       7.48133000      -9.85697000       0.06582713      -0.26041794       0.99853774
O        6.02290000       9.26832000      -1.77214000       0.16419402       0.00517785      -0.32811415
O        2.96042000       9.12933000      -1.69068000       0.73734768       0.04946170      -0.48177318
O        6.27309000       9.16840000      -6.94838000      -0.85088027       0.87261056       0.02191379
O        3.04924000       9.17682000      -7.14898000       0.77812376       0.97350964       0.56263922
O        1.62835000      10.47798000      -4.27729000      -0.78298218       0.37335618       0.02422568
O        4.69879000      10.36119000      -4.52173000      -0.81674953       0.32660500       0.65890925
O        1.49173000      10.26503000      -9.70239000       0.71513881       0.27947962      -0.22269719
O        4.64918000      10.51822000      -9.58967000       0.08719265       0.12270138      -0.12124087
Zn       1.56967000       0.37493000      -0.00603000      -0.00672930       1.00611805      -1.40383983
Zn       4.70901000       0.37493000      -0.00622000       0.00491828       0.99581793      -1.40321028
Zn       1.56967000       0.37493000      -5.24059000       0.00036091       1.01261221      -1.39133615
Zn       4.70901000       0.37493000      -5.24077000      -0.00283319       1.01084955      -1.39106133
Zn       3.13933000       1.37281000      -2.62340000       0.00046301      -0.17597880       0.66261580
Zn       6.27867000       1.37281000      -2.62359000      -0.00211292      -0.15771079       0.67277415
Zn       3.13933000       1.37281000      -7.85796000      -0.00088353      -0.17537160       0.69133407
Zn       6.27867000       1.37281000      -7.85814000       0.00334856      -0.16483125       0.68869556
Zn       0.00000000       3.36856000      -0.00594000       0.16130098      -0.44096586      -0.28579989
Zn       3.13934000       3.36856000      -0.00613000      -0.15717714      -0.38228235      -0.27851754
Zn       0.00000000       3.36856000      -5.24050000       0.02164833      -0.28287261      -0.22531675
Zn       3.13934000       3.36856000      -5.24068000      -0.01566975      -0.31753348      -0.21374998
Zn       1.56967000       4.36645000      -2.62331000      -0.10673527       0.11057427       0.04368309
Zn       4.70900000       4.36645000      -2.62350000       0.10198538      -0.06687190       0.06158976
Zn       1.56967000       4.36645000      -7.85787000       0.00898762       0.22841369       0.09781546
Zn       4.70900000       4.36645000      -7.85805000       0.07405177       0.21639127       0.44167753
Zn       1.54397000       6.39710000     -10.43355000       0.14994496      -0.51034845       0.00111639
Zn       4.74634000       6.29079000     -10.27957000      -0.26323917       0.09775653      -0.48791321
Zn       1.69867000       6.37986000      -5.21151000      -0.29606110      -0.20773942       0.38587924
Zn       4.84241000       6.41997000      -5.12086000       0.22005861       0.01325813       0.53069874
Zn       3.24702000       7.07221000      -2.65549000      -1.32925114       0.91473028       0.01663290
Zn       6.23312000       7.27963000      -2.43062000       0.56983968       0.49549809      -0.30882890
Zn       3.36812000       7.28054000      -7.75510000      -0.64836065      -0.11170499       0.21869307
Zn       0.19043000       7.39688000      -7.78742000      -0.44855080      -1.12118299      -0.21797223
Zn       6.14067000       9.48423000     -10.28319000       0.05760644      -0.29174959      -0.37958128
Zn       3.22767000       9.41220000     -10.23525000      -1.02476596      -0.49783790       0.04512052
Zn       0.05702000       9.65322000      -5.02824000       0.34986242      -0.95005681       0.16539084
Zn       3.00657000       9.56903000      -5.12367000       1.05028214      -1.04980824      -0.71335900
Zn       1.41382000       9.87899000      -2.51110000      -0.20224151      -0.06382319       0.11752321
Zn       4.43067000       9.96337000      -2.66339000       0.09149909      -0.25138936      -0.43904152
Zn       1.42531000       9.96263000      -7.89634000       0.86250438       0.01193295      -0.19229695
Zn       4.73597000      10.19930000      -7.77534000      -0.50365737      -1.14752365       0.63484135
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.36690165 magmom=0.0012158 free_energy=-279.36761831 stress="-0.007348710252756674 -0.0004639153326484491 2.3841091864720337e-05 -0.0004639153326484491 0.02355388197535731 0.0010773100153827935 2.3841091864720337e-05 0.0010773100153827935 0.010642079211895089" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00362418       0.01652831       0.73016251
O        4.70901000       0.37493000      -1.99708000      -0.00147081       0.01988280       0.72970671
O        1.56967000       0.37493000      -7.23145000       0.00291024       0.01024695       0.72095955
O        4.70901000       0.37493000      -7.23163000      -0.00020636       0.01263519       0.72074378
O        3.13933000       1.37281000      -4.61426000       0.00997642      -0.13451865       0.10990373
O        6.27867000       1.37281000      -4.61445000      -0.00131817      -0.13751619       0.10959036
O        3.13933000       1.37281000      -9.84882000       0.01771978      -0.10729907       0.09458701
O        6.27867000       1.37281000      -9.84900000      -0.02319142      -0.11084687       0.09715771
O        0.00000000       3.36856000      -1.99680000       0.02675879      -0.46449382       0.04226074
O        3.13934000       3.36856000      -1.99698000       0.10257318      -0.42104620       0.04002199
O        0.00000000       3.36856000      -7.23136000       0.05134758      -0.49691281       0.01273356
O        3.13934000       3.36856000      -7.23154000       0.11421220      -0.47023167       0.00587208
O        1.56967000       4.36645000      -4.61417000       0.07822586       0.65788062       0.00016185
O        4.70900000       4.36645000      -4.61435000       0.13339603       0.60809086       0.15827737
O        1.56967000       4.36645000      -9.84873000      -0.19929898       0.54570774      -0.05112822
O        4.70900000       4.36645000      -9.84891000       0.06761699      -0.40890405       0.32213273
O        1.70389000       6.25215000      -1.89252000      -0.63690076       0.17390061      -0.60540537
O        4.84088000       6.23472000      -1.84191000      -0.93414896      -0.38436495       0.13265330
O        1.73856000       6.25473000      -7.29507000      -0.32219551       0.66004906       0.92767471
O        4.89061000       6.23422000      -7.19544000       0.28806727       0.53540659       0.44028407
O        3.30966000       7.40193000      -4.53528000      -0.27624560       0.17701861      -0.36435141
O        0.24916000       7.47082000      -4.40970000      -0.90054862      -0.09276747       0.11994134
O        3.12903000       7.30159000      -9.70191000      -0.20234175       0.36929314      -0.22114521
O        6.21429000       7.53426000      -9.79468000       0.03753547      -1.41275207       0.45497229
O        6.07688000       9.36362000      -1.74302000      -0.41344203      -0.65823261      -0.62992307
O        3.03138000       9.18854000      -1.66958000      -0.18703174      -0.30384412      -0.76286381
O        6.06758000       9.25911000      -6.87458000       1.55276500      -0.25682044      -0.84488861
O        3.01766000       9.24849000      -7.15901000       0.13346575       0.55108033       0.72483035
O        1.59883000      10.50671000      -4.27832000       0.27084361       0.40131245       0.01524178
O        4.71612000      10.42169000      -4.50848000      -0.33096564      -0.19821182       0.62608590
O        1.50143000      10.33081000      -9.83564000       0.42321383       0.15295265       1.22304114
O        4.64802000      10.51370000      -9.60648000      -0.06637190      -0.45672877      -0.07071393
Zn       1.56967000       0.37493000      -0.00603000      -0.00598370       1.00229096      -1.40512224
Zn       4.70901000       0.37493000      -0.00622000       0.00450192       0.98877077      -1.40312747
Zn       1.56967000       0.37493000      -5.24059000      -0.00333527       1.00400181      -1.40367568
Zn       4.70901000       0.37493000      -5.24077000       0.00090261       0.99976234      -1.40258862
Zn       3.13933000       1.37281000      -2.62340000       0.00082302      -0.18880270       0.66998535
Zn       6.27867000       1.37281000      -2.62359000       0.00199992      -0.17673025       0.67290835
Zn       3.13933000       1.37281000      -7.85796000      -0.00239107      -0.16930302       0.70089850
Zn       6.27867000       1.37281000      -7.85814000       0.00631000      -0.16169124       0.69827986
Zn       0.00000000       3.36856000      -0.00594000       0.21701773      -0.47678835      -0.28025990
Zn       3.13934000       3.36856000      -0.00613000      -0.23476304      -0.42854328      -0.28689274
Zn       0.00000000       3.36856000      -5.24050000       0.06284756      -0.38417526      -0.26382011
Zn       3.13934000       3.36856000      -5.24068000      -0.05872022      -0.34386659      -0.26830481
Zn       1.56967000       4.36645000      -2.62331000      -0.04880020       0.14338550       0.04613867
Zn       4.70900000       4.36645000      -2.62350000       0.07976015       0.00026010       0.10247360
Zn       1.56967000       4.36645000      -7.85787000       0.00870685      -0.02116646      -0.02775608
Zn       4.70900000       4.36645000      -7.85805000       0.01662203      -0.10433570       0.34627650
Zn       1.43847000       6.40716000      -0.01132000       0.73915036      -0.29748789       1.15044754
Zn       4.65087000       6.22234000     -10.27707000       0.10721331       0.95441163      -0.43057226
Zn       1.66301000       6.40618000      -5.23596000       0.27918223      -0.34553004       0.04112004
Zn       4.88848000       6.36984000      -5.13250000       0.34306424       0.10662514      -0.11638010
Zn       3.25893000       7.18419000      -2.61099000      -0.15928018       0.44894040       0.45088253
Zn       6.26520000       7.34877000      -2.31566000       1.11545688       0.53220476      -1.10917080
Zn       3.38553000       7.35009000      -7.72944000      -0.55841510      -0.13789649      -0.01013562
Zn       0.19394000       7.38049000      -7.80235000      -0.45121668      -0.43600246       0.17383541
Zn       6.18221000       9.40779000     -10.26185000      -0.79263056       0.83170792      -0.18045607
Zn       3.15295000       9.32096000     -10.15631000       0.13100146       0.10878023      -0.13671717
Zn       0.12967000       9.58925000      -4.98495000      -1.02870845      -0.81765991       0.08740060
Zn       3.03870000       9.59369000      -5.08399000       0.98242296      -0.76617375      -0.77971034
Zn       1.40422000       9.94311000      -2.50959000       0.69024743       0.03347778       0.43334183
Zn       4.41920000       9.99255000      -2.66773000       0.64538347       0.09115275      -0.46447549
Zn       1.37704000       9.97036000      -7.95586000       0.24805183      -0.10253794      -0.26134449
Zn       4.74761000      10.22791000      -7.77435000      -1.15499544      -0.26357507      -0.35205568
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-278.86451171 magmom=-9.52e-05 free_energy=-278.86493678 stress="-0.005719909247848139 -0.0008586928882491406 0.0010286363179966332 -0.0008586928882491406 0.022987815333124603 0.0028626299313429604 0.0010286363179966332 0.0028626299313429604 0.007662888379852709" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00006408      -0.00139331       0.73817098
O        4.70901000       0.37493000      -1.99708000       0.00228960       0.01909919       0.73650967
O        1.56967000       0.37493000      -7.23145000       0.00546571       0.03284767       0.71553947
O        4.70901000       0.37493000      -7.23163000      -0.00170513       0.03672904       0.71467980
O        3.13933000       1.37281000      -4.61426000       0.01157232      -0.12972032       0.08624676
O        6.27867000       1.37281000      -4.61445000      -0.00222752      -0.14566964       0.09090664
O        3.13933000       1.37281000      -9.84882000       0.00926245      -0.09898697       0.12191466
O        6.27867000       1.37281000      -9.84900000      -0.01715213      -0.10763579       0.11790807
O        0.00000000       3.36856000      -1.99680000       0.10991006      -0.53302332       0.06124768
O        3.13934000       3.36856000      -1.99698000      -0.01802713      -0.54535527       0.04853439
O        0.00000000       3.36856000      -7.23136000       0.09955729      -0.37980428       0.00262378
O        3.13934000       3.36856000      -7.23154000       0.07834551      -0.29774777      -0.00786188
O        1.56967000       4.36645000      -4.61417000      -0.04601667       0.70175180      -0.07436557
O        4.70900000       4.36645000      -4.61435000       0.24791830       0.42390936       0.01493905
O        1.56967000       4.36645000      -9.84873000      -0.12049795       0.67821597       0.07064083
O        4.70900000       4.36645000      -9.84891000      -0.05127221      -0.68345008       0.51867402
O        1.71447000       6.27870000      -1.94055000      -0.96577739       0.20230757       0.13847947
O        4.75927000       6.14065000      -1.78135000       0.42534447       1.40850432      -0.71685850
O        1.72729000       6.35952000      -7.22955000       0.38180005      -0.32861311       0.27862679
O        4.96053000       6.28366000      -7.27490000      -1.28228137      -0.18979479       1.05805520
O        3.35026000       7.30097000      -4.56595000      -0.76312465       0.45504958       0.10431504
O        0.11726000       7.56260000      -4.44345000       0.29015543      -1.12867395       0.27661262
O        3.10118000       7.41744000      -9.75030000      -0.32949700      -1.60975588       0.64393340
O        6.17436000       7.32435000      -9.66358000      -0.10630679       0.77028990      -1.50931682
O        6.06627000       9.32194000      -1.82709000       0.25465307      -0.21611216       0.95293811
O        3.05945000       9.17598000      -1.79074000      -0.66846632      -0.21952759       0.87524143
O        6.17145000       9.32410000      -6.96982000       0.50592442      -0.28806750       0.16831133
O        3.03315000       9.45354000      -7.02152000       0.04053564      -0.58585908      -0.70490145
O        1.58798000      10.61843000      -4.27316000       0.21027946      -0.77952895      -0.17534643
O        4.65785000      10.47250000      -4.39353000       1.22742133       0.06400579      -1.56481294
O        1.60790000      10.44035000      -9.74782000      -0.84811843      -0.36707149      -0.99641649
O        4.63993000      10.41121000      -9.64772000       0.16764770      -0.45786749      -0.11386528
Zn       1.56967000       0.37493000      -0.00603000       0.00063291       0.99015773      -1.42420746
Zn       4.70901000       0.37493000      -0.00622000      -0.00000678       0.98329881      -1.41977071
Zn       1.56967000       0.37493000      -5.24059000      -0.00716478       1.00019027      -1.38608847
Zn       4.70901000       0.37493000      -5.24077000       0.00613616       0.99588670      -1.38438432
Zn       3.13933000       1.37281000      -2.62340000      -0.00615254      -0.15094000       0.69988932
Zn       6.27867000       1.37281000      -2.62359000       0.00922748      -0.15537242       0.69049584
Zn       3.13933000       1.37281000      -7.85796000      -0.00143106      -0.23034000       0.67231069
Zn       6.27867000       1.37281000      -7.85814000       0.00743632      -0.21578658       0.67984326
Zn       0.00000000       3.36856000      -0.00594000       0.11578639      -0.46805044      -0.34274638
Zn       3.13934000       3.36856000      -0.00613000      -0.14602890      -0.48003867      -0.36063103
Zn       0.00000000       3.36856000      -5.24050000       0.07876650      -0.44096044      -0.18347909
Zn       3.13934000       3.36856000      -5.24068000      -0.06574055      -0.31613890      -0.18933424
Zn       1.56967000       4.36645000      -2.62331000       0.01076162       0.20662605       0.04414553
Zn       4.70900000       4.36645000      -2.62350000       0.00677157      -0.01014903       0.07277179
Zn       1.56967000       4.36645000      -7.85787000       0.06492098       0.33901004       0.08280937
Zn       4.70900000       4.36645000      -7.85805000       0.04757141       0.07601563       0.27445143
Zn       1.37030000       6.39617000      -0.00438000       1.15325426      -0.67685251       0.37550962
Zn       4.55240000       6.20320000     -10.29925000       0.12635925       0.92702180      -0.19069615
Zn       1.63848000       6.41629000      -5.25400000       0.33185547       0.00840213       0.85855640
Zn       4.95658000       6.32287000      -5.14826000      -0.24278129       0.18503702      -0.15638263
Zn       3.25826000       7.33141000      -2.54340000       0.34530119      -0.44780780      -0.38080957
Zn       0.08352000       7.44879000      -2.25796000      -0.42908605      -1.29270000      -1.13095889
Zn       3.37081000       7.41732000      -7.70094000      -0.32537515      -0.01323152       0.07308546
Zn       0.17437000       7.33818000      -7.80386000       0.13374900       0.60060149       0.87317724
Zn       6.18341000       9.36442000     -10.25226000      -0.06800958       0.52619126      -0.24148184
Zn       3.07661000       9.23442000     -10.08409000       0.61404377       1.61905378      -1.20566011
Zn       0.15923000       9.47675000      -4.93430000      -0.93812416       0.61769628      -0.30142917
Zn       3.12880000       9.57231000      -5.08666000      -0.46558401      -0.07730037       0.18717549
Zn       1.43066000      10.01413000      -2.48753000       0.56197971       0.31803934      -0.31920541
Zn       4.44284000      10.02739000      -2.69241000       0.34565624       0.09025980       0.96411348
Zn       1.34369000       9.97214000      -8.02575000       0.53158905       0.07421599       1.42835304
Zn       4.69416000      10.23602000      -7.78666000      -0.64399069      -0.28108688      -0.03072627
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-278.70075501 magmom=0.0001624 free_energy=-278.70106315 stress="-0.008353371174095216 0.0010869207036178468 0.0011547746022384103 0.0010869207036178468 0.023805784989519678 0.00040551070435392543 0.0011547746022384103 0.00040551070435392543 0.010272466821905083" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00296961       0.00163662       0.73662974
O        4.70901000       0.37493000      -1.99708000      -0.00195255       0.00371861       0.73531644
O        1.56967000       0.37493000      -7.23145000      -0.00165240       0.03700852       0.70923799
O        4.70901000       0.37493000      -7.23163000       0.00596385       0.03402744       0.70630448
O        3.13933000       1.37281000      -4.61426000       0.01456283      -0.16787639       0.09428903
O        6.27867000       1.37281000      -4.61445000      -0.00512258      -0.17598399       0.08699433
O        3.13933000       1.37281000      -9.84882000       0.00217523      -0.12467151       0.11335266
O        6.27867000       1.37281000      -9.84900000      -0.01142819      -0.11042278       0.12331914
O        0.00000000       3.36856000      -1.99680000      -0.00431289      -0.46409299       0.10233693
O        3.13934000       3.36856000      -1.99698000      -0.00792051      -0.39662764       0.08453697
O        0.00000000       3.36856000      -7.23136000       0.07009767      -0.23101858      -0.03950092
O        3.13934000       3.36856000      -7.23154000       0.03186715      -0.30677596      -0.03842103
O        1.56967000       4.36645000      -4.61417000      -0.06417524       0.47547844      -0.02844421
O        4.70900000       4.36645000      -4.61435000       0.20101660       0.20071162       0.08565851
O        1.56967000       4.36645000      -9.84873000      -0.09848351       0.41276346       0.18334383
O        4.70900000       4.36645000      -9.84891000      -0.10356808      -0.25890094       0.37526929
O        1.55026000       6.33155000      -1.97186000       1.53881639      -0.97148324       0.47640605
O        4.74145000       6.31916000      -1.86573000       0.03405860      -0.21781285      -0.09679784
O        1.76381000       6.41599000      -7.11186000      -0.59222163      -0.64578887      -1.01584362
O        4.80523000       6.32445000      -7.14202000       0.35868324      -0.20443267      -0.30513753
O        3.24241000       7.31026000      -4.57719000       0.43496692       0.91823752       0.46625317
O        0.03251000       7.44360000      -4.41400000       0.88181575       0.19754637       0.24343739
O        2.98482000       7.27214000      -9.66981000      -0.19889798       0.55585542       0.34654885
O        6.10966000       7.24787000      -9.77315000       0.00897156       1.01571607       0.60452183
O        6.09067000       9.26347000      -1.74507000       0.10355549       1.28497437      -0.50275255
O        2.96900000       9.16097000      -1.74080000       0.84216265       1.18243758       0.58775079
O        0.08053000       9.28473000      -6.99635000      -1.97408252      -0.47373591       0.69001884
O        3.05826000       9.55256000      -7.01620000      -0.41595119      -0.86110903      -0.45995255
O        1.63832000      10.57304000      -4.30202000       0.10797308      -0.89085014       0.00102863
O        4.83389000      10.50761000      -4.51669000      -0.39347645      -0.54187703       0.75509978
O        1.54315000      10.46836000      -9.81932000      -0.27925770      -0.61798819      -0.14037843
O        4.64456000      10.21143000      -9.69273000      -0.59252909       0.56033576       0.68746532
Zn       1.56967000       0.37493000      -0.00603000       0.00362126       0.99323514      -1.41741830
Zn       4.70901000       0.37493000      -0.00622000      -0.00181317       0.99014166      -1.41612014
Zn       1.56967000       0.37493000      -5.24059000      -0.00441600       1.01153125      -1.37704758
Zn       4.70901000       0.37493000      -5.24077000       0.00404896       1.00475634      -1.37456543
Zn       3.13933000       1.37281000      -2.62340000      -0.00353093      -0.17368757       0.67462836
Zn       6.27867000       1.37281000      -2.62359000       0.00410658      -0.15472234       0.67520956
Zn       3.13933000       1.37281000      -7.85796000      -0.00122153      -0.21223968       0.67235173
Zn       6.27867000       1.37281000      -7.85814000       0.00587830      -0.24862125       0.66398228
Zn       0.00000000       3.36856000      -0.00594000       0.04826734      -0.43143763      -0.33584509
Zn       3.13934000       3.36856000      -0.00613000      -0.08408179      -0.49817924      -0.30847554
Zn       0.00000000       3.36856000      -5.24050000       0.12588331      -0.40990409      -0.09676859
Zn       3.13934000       3.36856000      -5.24068000      -0.09788503      -0.22804036      -0.16356354
Zn       1.56967000       4.36645000      -2.62331000      -0.02388697       0.54557624      -0.00030651
Zn       4.70900000       4.36645000      -2.62350000       0.02729912       0.72236832       0.24414163
Zn       1.56967000       4.36645000      -7.85787000       0.17897393       0.50141790       0.19954894
Zn       4.70900000       4.36645000      -7.85805000      -0.03490638       0.36898844       0.25964222
Zn       1.36519000       6.34310000     -10.44063000       0.74676020      -0.74735146      -0.09850204
Zn       4.45647000       6.23434000     -10.34085000       0.72783692       0.23225154      -0.64614313
Zn       1.63022000       6.42376000      -5.21999000       0.07563647      -0.22867712       1.36600852
Zn       5.01111000       6.28206000      -5.17283000      -1.48922917       0.16085944       0.38918139
Zn       3.27413000       7.45654000      -2.49397000      -0.25493371      -1.80281114      -1.13697933
Zn       0.16369000       7.48657000      -2.26635000      -1.68985900      -0.77069090      -1.26999488
Zn       3.33253000       7.48757000      -7.66590000      -0.41657765      -0.14578498       0.14764301
Zn       0.15229000       7.31626000      -7.76589000      -0.39285073       0.05278454      -0.15157401
Zn       6.18339000       9.34562000     -10.25735000       0.71814429      -0.39261070      -0.19550968
Zn       3.02611000       9.21515000     -10.07306000       0.10839474       0.19106559      -1.14339805
Zn       0.13475000       9.38128000      -4.89808000       0.03973497       0.35358729      -0.54014543
Zn       3.20700000       9.53938000      -5.08014000      -0.41000157      -0.13711492       0.60318560
Zn       1.48893000      10.10758000      -2.47916000      -0.59190534       0.04777999      -0.35358041
Zn       4.49212000      10.06969000      -2.68357000       0.26498639      -0.28778289      -0.07271254
Zn       1.35113000       9.98677000      -8.04384000       1.32196724       0.87156922      -0.10992222
Zn       4.59970000      10.22896000      -7.80812000       1.20093492      -0.39725574      -0.05484207
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-278.70317272 magmom=0.0002741 free_energy=-278.70337997 stress="-0.008052362213073682 0.0004362159770194545 -0.001120090791927751 0.0004362159770194545 0.024507760624040184 -0.00020403543264585377 -0.001120090791927751 -0.00020403543264585377 0.009180990977546039" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00079901       0.02672804       0.72517965
O        4.70901000       0.37493000      -1.99708000       0.00107965       0.02297458       0.72935538
O        1.56967000       0.37493000      -7.23145000      -0.00925351       0.00957676       0.72014109
O        4.70901000       0.37493000      -7.23163000       0.00865422       0.00943023       0.71939391
O        3.13933000       1.37281000      -4.61426000       0.01474339      -0.13500499       0.11582267
O        6.27867000       1.37281000      -4.61445000      -0.00623986      -0.14973946       0.10425318
O        3.13933000       1.37281000      -9.84882000      -0.00768642      -0.12458576       0.09303938
O        6.27867000       1.37281000      -9.84900000      -0.00720264      -0.12602831       0.10409301
O        0.00000000       3.36856000      -1.99680000      -0.10971987      -0.36578380       0.06665406
O        3.13934000       3.36856000      -1.99698000       0.14385967      -0.37672990       0.06569664
O        0.00000000       3.36856000      -7.23136000      -0.02004307      -0.31632290      -0.00756939
O        3.13934000       3.36856000      -7.23154000       0.04011975      -0.48897798      -0.00297129
O        1.56967000       4.36645000      -4.61417000       0.04426452       0.42618455       0.08045798
O        4.70900000       4.36645000      -4.61435000       0.09597102       0.08969557       0.32313752
O        1.56967000       4.36645000      -9.84873000      -0.16935679      -0.30698611       0.25694803
O        4.70900000       4.36645000      -9.84891000      -0.16051636       0.32847644       0.08452005
O        1.63757000       6.23722000      -1.90618000       0.34231082       0.64599129       0.02787519
O        4.75798000       6.47843000      -1.97426000       0.26807100      -1.34094472       0.85270345
O        1.68575000       6.32938000      -7.15234000      -0.41903592      -0.29554662       0.57781318
O        4.67377000       6.31358000      -7.05258000       0.71946086      -0.12892045      -0.96138944
O        3.19610000       7.51365000      -4.49666000       0.47459956      -0.31497043      -0.17468145
O        0.11386000       7.32163000      -4.32883000      -0.34322381       0.50899858      -0.34612633
O        2.84556000       7.18429000      -9.51267000       0.98073523       1.00206772      -0.92522026
O        6.05046000       7.37116000      -9.81072000       0.41451714      -0.71880703       0.49576207
O        6.15909000       9.44291000      -1.76076000       0.26220573      -0.37833098      -0.77958670
O        3.04026000       9.36456000      -1.59097000       0.63310860      -0.19141599      -1.57052284
O        6.19419000       9.17327000      -6.93226000       0.17183624       0.75879318      -0.99214590
O        2.98927000       9.46014000      -7.10451000      -0.21815006      -0.23399432       0.90126725
O        1.71107000      10.32616000      -4.33862000      -0.46316418       0.20562399       0.03274287
O        4.93952000      10.45477000      -4.53255000      -1.32413860      -0.03262434       0.88634586
O        1.41384000      10.38449000      -9.93221000       0.73170183       0.43058908       1.35308792
O        4.56383000      10.10273000      -9.62599000       0.45175273       0.63285710      -0.58824947
Zn       1.56967000       0.37493000      -0.00603000       0.00279062       1.00193929      -1.39584230
Zn       4.70901000       0.37493000      -0.00622000      -0.00284766       0.99912789      -1.40005634
Zn       1.56967000       0.37493000      -5.24059000       0.00017158       1.00923337      -1.39972361
Zn       4.70901000       0.37493000      -5.24077000      -0.00259290       1.00094395      -1.39846837
Zn       3.13933000       1.37281000      -2.62340000       0.00601427      -0.19660218       0.66578528
Zn       6.27867000       1.37281000      -2.62359000      -0.00579551      -0.19215764       0.66644772
Zn       3.13933000       1.37281000      -7.85796000       0.00057730      -0.15045939       0.69716182
Zn       6.27867000       1.37281000      -7.85814000      -0.00040817      -0.20737328       0.68050841
Zn       0.00000000       3.36856000      -0.00594000      -0.00112982      -0.43869360      -0.26819278
Zn       3.13934000       3.36856000      -0.00613000      -0.03721178      -0.50324869      -0.24467341
Zn       0.00000000       3.36856000      -5.24050000       0.16161029      -0.43935547      -0.20586598
Zn       3.13934000       3.36856000      -5.24068000      -0.13223702      -0.27799453      -0.28443713
Zn       1.56967000       4.36645000      -2.62331000       0.00635833       0.33153818      -0.02377053
Zn       4.70900000       4.36645000      -2.62350000       0.02181870       0.68003225       0.21335702
Zn       1.56967000       4.36645000      -7.85787000       0.18528191       0.61739761       0.33597379
Zn       4.70900000       4.36645000      -7.85805000      -0.13324199       0.54293847       0.27201013
Zn       1.39826000       6.24563000     -10.40769000      -0.60877760       0.35759780       0.08690911
Zn       4.39013000       6.29021000     -10.41921000       0.78729180       0.42607622      -0.03319251
Zn       1.63280000       6.41892000      -5.11285000       0.85052634      -0.42756934      -0.28551649
Zn       4.99197000       6.25114000      -5.17528000      -1.00683685       0.63530954       0.86480902
Zn       3.27180000       7.50662000      -2.50098000      -1.10792274      -0.10494152      -0.48592505
Zn       0.16832000       7.47583000      -2.34468000      -0.43600427      -0.26031161      -0.00350748
Zn       3.26538000       7.55243000      -7.61787000      -0.42968922      -1.00636996       0.24230025
Zn       0.10724000       7.30095000      -7.72838000      -0.70067478       0.02576134      -0.46428196
Zn       6.20910000       9.30630000     -10.27215000      -1.08463735      -0.52332745      -0.16000352
Zn       2.97822000       9.21488000     -10.12687000      -0.11021646      -0.46092133      -0.26404053
Zn       0.11063000       9.29590000      -4.89090000       0.65394331      -0.18212204      -0.71571217
Zn       3.27042000       9.49341000      -5.04233000       0.15074765      -0.25502584      -0.25758458
Zn       1.52572000      10.21248000      -2.48802000      -0.16890542      -0.33961732       0.17196111
Zn       4.56084000      10.10046000      -2.66804000      -0.01033270      -0.10740338      -0.06197059
Zn       1.41818000      10.04084000      -8.05069000      -0.87079715      -0.13347713       0.40407987
Zn       4.56285000      10.19630000      -7.82760000       1.48266542      -0.49319721       1.08363451
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-278.53700975 magmom=0.0005333 free_energy=-278.53736492 stress="-0.007552538205156164 -0.0011263917451865492 0.00030552644049666565 -0.0011263917451865492 0.021975531644207603 0.0021474365468409163 0.00030552644049666565 0.0021474365468409163 0.0063904247054158494" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00487092       0.03004915       0.71315084
O        4.70901000       0.37493000      -1.99708000       0.00772129       0.02242729       0.71634835
O        1.56967000       0.37493000      -7.23145000      -0.00345234      -0.00001217       0.73555204
O        4.70901000       0.37493000      -7.23163000       0.00200307      -0.01286884       0.73515286
O        3.13933000       1.37281000      -4.61426000       0.01330970      -0.10228117       0.11985337
O        6.27867000       1.37281000      -4.61445000      -0.00451421      -0.10017726       0.12105027
O        3.13933000       1.37281000      -9.84882000      -0.02404380      -0.14515400       0.08392804
O        6.27867000       1.37281000      -9.84900000       0.01098595      -0.13481765       0.08237219
O        0.00000000       3.36856000      -1.99680000       0.02465608      -0.28448191       0.00330402
O        3.13934000       3.36856000      -1.99698000       0.12800003      -0.42522613       0.01160787
O        0.00000000       3.36856000      -7.23136000      -0.07233919      -0.55246200       0.05420754
O        3.13934000       3.36856000      -7.23154000       0.02065748      -0.57679761       0.05260940
O        1.56967000       4.36645000      -4.61417000       0.12886408       0.46612806       0.32464433
O        4.70900000       4.36645000      -4.61435000       0.03224036       0.14504815       0.33897240
O        1.56967000       4.36645000      -9.84873000      -0.08366319      -0.85855235       0.39066258
O        4.70900000       4.36645000      -9.84891000      -0.22592383       0.48203771      -0.04641192
O        1.82519000       6.24483000      -1.83693000      -0.84311607       0.74445362      -0.49894891
O        4.80685000       6.38028000      -1.92876000      -0.17624234      -0.07369063      -0.23263097
O        1.52697000       6.20181000      -7.09550000       0.53617656       0.82959845       0.56353949
O        4.69130000       6.28143000      -7.13662000      -0.29951223       0.16703745       0.43358510
O        3.25851000       7.60588000      -4.44942000       0.18713094      -2.19213641      -0.63305232
O        0.13456000       7.30638000      -4.32844000      -0.65633923      -0.06343405      -0.78868753
O        2.89365000       7.30439000      -9.54382000       0.27541336      -0.06608041      -0.63147378
O        6.08199000       7.35814000      -9.74317000       0.38017751      -0.79424964      -0.28214089
O        6.27073000       9.53276000      -1.89828000      -0.24717966      -1.58344045       1.31417999
O        3.21038000       9.52679000      -1.69706000      -1.57911487      -1.18232282       0.40519866
O        6.05453000       9.20512000      -7.02843000       1.34805524       0.05565500       0.47874156
O        2.87903000       9.33712000      -7.01530000       0.65843404       0.90254081       0.28863366
O        1.68238000      10.12365000      -4.36149000      -0.26604331       0.74511568       0.12704345
O        4.81991000      10.39197000      -4.41399000       1.11525342       0.32474591      -1.42382933
O        1.41159000      10.37214000      -9.80811000       0.01503120       0.21323815      -0.63953325
O        4.54702000      10.13946000      -9.64644000       0.12371019       0.20796771      -0.09767523
Zn       1.56967000       0.37493000      -0.00603000       0.00383627       0.99620857      -1.38449943
Zn       4.70901000       0.37493000      -0.00622000      -0.00400502       1.00627940      -1.38759964
Zn       1.56967000       0.37493000      -5.24059000       0.00243164       0.99300458      -1.42452918
Zn       4.70901000       0.37493000      -5.24077000      -0.00474990       0.98619304      -1.42603990
Zn       3.13933000       1.37281000      -2.62340000       0.00353738      -0.19805987       0.68001203
Zn       6.27867000       1.37281000      -2.62359000       0.00060286      -0.22999013       0.67033980
Zn       3.13933000       1.37281000      -7.85796000       0.00668919      -0.13096945       0.70288422
Zn       6.27867000       1.37281000      -7.85814000      -0.00874041      -0.14479917       0.70176819
Zn       0.00000000       3.36856000      -0.00594000      -0.20792007      -0.44894487      -0.20699610
Zn       3.13934000       3.36856000      -0.00613000       0.16286664      -0.47813167      -0.22396965
Zn       0.00000000       3.36856000      -5.24050000       0.14498064      -0.47259095      -0.37844055
Zn       3.13934000       3.36856000      -5.24068000      -0.12024488      -0.40733777      -0.38623575
Zn       1.56967000       4.36645000      -2.62331000       0.10435622       0.32128449       0.14526287
Zn       4.70900000       4.36645000      -2.62350000      -0.01145118       0.51526288       0.34518213
Zn       1.56967000       4.36645000      -7.85787000       0.08775833       0.27823234       0.40634520
Zn       4.70900000       4.36645000      -7.85805000      -0.08116158       0.44417802       0.08458847
Zn       1.40453000       6.17363000     -10.37014000      -0.34974315       1.56691125       0.22267817
Zn       4.37117000       6.36361000      -0.02670000       0.81349864      -0.02099937       0.87683469
Zn       1.67839000       6.39043000      -5.01973000       0.80794690      -0.37859933      -0.80673646
Zn       4.91402000       6.25433000      -5.13840000      -0.67257183       0.70234988      -0.05504810
Zn       3.21989000       7.53629000      -2.53226000       0.03387135      -0.31178167       0.53631034
Zn       0.13994000       7.45243000      -2.42092000       0.12045123      -0.26541474       0.95327638
Zn       3.17807000       7.55380000      -7.56266000      -0.23159644      -2.10826165      -0.32201294
Zn       0.02811000       7.28759000      -7.71779000      -0.21138876       0.12534343      -0.43019195
Zn       6.18844000       9.24555000     -10.29709000      -0.72597012       0.41415165      -0.38470006
Zn       2.93161000       9.19448000     -10.20074000       0.56300358       0.35482149      -0.31796280
Zn       0.11370000       9.21386000      -4.92396000      -0.48685900       0.82313282      -0.82164140
Zn       3.33263000       9.44251000      -5.02115000      -0.75273512       0.45266651      -0.74710432
Zn       1.55782000      10.29816000      -2.49466000       1.05358568      -0.15087635      -0.39555542
Zn       4.62883000      10.12558000      -2.65216000       0.57811887       0.52365693       0.49292539
Zn       1.44491000      10.08768000      -8.03119000      -0.78690391      -0.52408576       1.52584787
Zn       4.60286000      10.13624000      -7.80031000      -0.35295940      -0.42069219      -0.06494597
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.1654046 magmom=0.0003914 free_energy=-279.1659956 stress="-0.007584791952545262 0.00022774969704513617 0.0002988554718523577 0.00022774969704513617 0.022363731242132978 0.0005753492892311214 0.0002988554718523577 0.0005753492892311214 0.010351139421644468" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00169306       0.01849164       0.72011372
O        4.70901000       0.37493000      -1.99708000       0.00479447       0.02004704       0.71811346
O        1.56967000       0.37493000      -7.23145000      -0.00223270       0.00030236       0.72922743
O        4.70901000       0.37493000      -7.23163000       0.00101432      -0.00592034       0.72867567
O        3.13933000       1.37281000      -4.61426000       0.00301131      -0.14570734       0.11369436
O        6.27867000       1.37281000      -4.61445000       0.00406442      -0.13417251       0.11568937
O        3.13933000       1.37281000      -9.84882000      -0.03312092      -0.15862690       0.09350271
O        6.27867000       1.37281000      -9.84900000       0.02267213      -0.13050324       0.09072681
O        0.00000000       3.36856000      -1.99680000       0.17955514      -0.34440907       0.02867007
O        3.13934000       3.36856000      -1.99698000      -0.03820163      -0.39800977       0.03030837
O        0.00000000       3.36856000      -7.23136000      -0.01092331      -0.48499389       0.02113308
O        3.13934000       3.36856000      -7.23154000      -0.05926423      -0.49437584       0.03475246
O        1.56967000       4.36645000      -4.61417000       0.10678968       0.16334943       0.49607348
O        4.70900000       4.36645000      -4.61435000       0.04850771      -0.08713747       0.20885852
O        1.56967000       4.36645000      -9.84873000       0.07008836      -0.62696276       0.39590293
O        4.70900000       4.36645000      -9.84891000      -0.24269549       0.42991800       0.00000148
O        1.80351000       6.39923000      -1.86386000      -1.22103893      -0.63357084      -0.07505229
O        4.82320000       6.26202000      -1.92358000      -0.23027840       0.72869500      -0.48382035
O        1.48590000       6.24391000      -6.94632000       0.44814834       0.43703663      -1.06574233
O        4.65483000       6.28397000      -7.14821000      -0.39443112       0.05925228       0.26826174
O        3.34929000       7.31089000      -4.52160000      -0.92161938       1.40635626       0.66554773
O        0.03940000       7.29153000      -4.46524000       0.78537440      -0.00473778       0.48508913
O        3.00354000       7.39894000      -9.68717000      -0.57079899      -0.80566512       0.92849525
O        6.18105000       7.19721000      -9.72766000      -0.61881601       0.93058867      -0.02384528
O        0.05939000       9.31658000      -1.80777000      -0.34922096       0.30393008      -0.41123025
O        3.12273000       9.44751000      -1.78740000       0.78572116      -0.38948785      -0.00466812
O        6.19915000       9.25951000      -7.04299000       0.11448938      -0.33093864       0.27278963
O        2.92235000       9.37844000      -6.89911000       0.65498302      -0.16282963      -1.32445230
O        1.61721000      10.09731000      -4.35295000       0.78485076       0.44400390      -0.15225719
O        4.88305000      10.39359000      -4.50751000       0.03774422      -0.00185717       0.63331266
O        1.43722000      10.40920000      -9.77507000      -0.26438051      -0.60501443      -0.08096932
O        4.56959000      10.21823000      -9.69081000      -0.06098231      -0.41748702       0.57439643
Zn       1.56967000       0.37493000      -0.00603000       0.00440342       0.99930043      -1.38725849
Zn       4.70901000       0.37493000      -0.00622000      -0.00529398       1.01910588      -1.38626112
Zn       1.56967000       0.37493000      -5.24059000       0.00152645       1.00294559      -1.40777755
Zn       4.70901000       0.37493000      -5.24077000      -0.00402075       1.00340651      -1.40996236
Zn       3.13933000       1.37281000      -2.62340000      -0.00504653      -0.18731156       0.67230531
Zn       6.27867000       1.37281000      -2.62359000       0.00855535      -0.20648591       0.66696549
Zn       3.13933000       1.37281000      -7.85796000       0.00646338      -0.14700130       0.68803005
Zn       6.27867000       1.37281000      -7.85814000      -0.00961432      -0.15137042       0.69043790
Zn       0.00000000       3.36856000      -0.00594000      -0.35019084      -0.41175472      -0.21729726
Zn       3.13934000       3.36856000      -0.00613000       0.30146409      -0.42775593      -0.21651027
Zn       0.00000000       3.36856000      -5.24050000       0.02062637      -0.34549064      -0.31188406
Zn       3.13934000       3.36856000      -5.24068000      -0.00105634      -0.40131550      -0.30707038
Zn       1.56967000       4.36645000      -2.62331000       0.13133696       0.44564136       0.22984383
Zn       4.70900000       4.36645000      -2.62350000      -0.01902624       0.32685559       0.20428066
Zn       1.56967000       4.36645000      -7.85787000       0.02536606       0.47592991       0.61967199
Zn       4.70900000       4.36645000      -7.85805000      -0.05683482       0.41631814      -0.01931235
Zn       1.39369000       6.18727000     -10.32799000       0.71215620       0.99690835      -0.56876258
Zn       4.40175000       6.42850000      -0.05332000       1.11916574      -0.82682845       0.64620104
Zn       1.75856000       6.34187000      -4.97525000      -0.91229980      -0.34423860      -0.44710461
Zn       4.80496000       6.28986000      -5.10510000       0.62512505      -0.84758920      -0.74622899
Zn       3.17208000       7.54875000      -2.54154000       0.76240681      -0.44199179      -0.11316952
Zn       0.11852000       7.41271000      -2.44878000      -0.02712529      -0.59980802      -0.06701581
Zn       3.08068000       7.44873000      -7.52627000      -0.34154719      -0.81770672      -0.52027488
Zn       6.22169000       7.28058000      -7.73093000       0.37325722      -0.06847311       0.01404120
Zn       6.12737000       9.20540000     -10.33585000       0.11540757       0.50419043       0.75206151
Zn       2.91508000       9.19942000     -10.28235000       0.42649000       1.45786444       0.24142355
Zn       0.09552000       9.17611000      -5.00080000      -0.21128476       0.44605621      -0.45011118
Zn       3.35224000       9.40995000      -5.03266000      -0.93786860      -0.00722966       0.61725910
Zn       1.62701000      10.36268000      -2.51792000      -0.80229615      -0.66848019      -0.10556659
Zn       4.71836000      10.16928000      -2.61893000       0.47708827      -0.35600931      -0.18766045
Zn       1.42638000      10.10383000      -7.94183000       0.07318026      -0.19957885       0.00669363
Zn       4.62598000      10.05537000      -7.77463000      -0.53262444      -0.21766661      -0.91128585
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.08564964 magmom=0.0010511 free_energy=-279.08596499 stress="-0.010552095399793267 0.0003003838364335219 0.0020923647408649044 0.0003003838364335219 0.021195114857589115 0.0009681535480311011 0.0020923647408649044 0.0009681535480311011 0.008834345893109165" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00070637       0.01730121       0.71488772
O        4.70901000       0.37493000      -1.99708000       0.00001813       0.01369639       0.71374299
O        1.56967000       0.37493000      -7.23145000      -0.00425840       0.01390155       0.73243531
O        4.70901000       0.37493000      -7.23163000       0.00426088       0.01428591       0.73091588
O        3.13933000       1.37281000      -4.61426000      -0.00130915      -0.13553097       0.10061696
O        6.27867000       1.37281000      -4.61445000       0.00907194      -0.11261029       0.09734730
O        3.13933000       1.37281000      -9.84882000      -0.02461394      -0.17547102       0.10606060
O        6.27867000       1.37281000      -9.84900000       0.01790791      -0.15613377       0.10997787
O        0.00000000       3.36856000      -1.99680000       0.10671839      -0.38061538      -0.00241026
O        3.13934000       3.36856000      -1.99698000      -0.07131728      -0.38068071       0.00050989
O        0.00000000       3.36856000      -7.23136000       0.02577929      -0.32601020       0.05264299
O        3.13934000       3.36856000      -7.23154000      -0.10954315      -0.42479351       0.06776774
O        1.56967000       4.36645000      -4.61417000       0.09391141      -0.18862195       0.35849701
O        4.70900000       4.36645000      -4.61435000       0.01116672      -0.18602679       0.16972982
O        1.56967000       4.36645000      -9.84873000      -0.02639294      -0.15793887       0.33125660
O        4.70900000       4.36645000      -9.84891000      -0.15670669       0.44823132       0.03089402
O        1.58594000       6.40929000      -1.90753000       1.35713663      -1.29711515       0.40447099
O        4.76739000       6.29635000      -2.00852000      -0.75492390       0.20104732       0.35103242
O        1.51199000       6.35640000      -6.99443000      -1.36724647      -1.31445836      -0.16122509
O        4.56528000       6.29396000      -7.10013000       0.68851845      -0.29330630      -0.10750136
O        3.25736000       7.29800000      -4.46554000       0.26742269       1.43620091      -0.08827445
O        0.08059000       7.26911000      -4.51600000      -0.00625867      -0.00893803       0.27451201
O        2.99773000       7.34310000      -9.65801000      -0.21290481       0.08690945       0.15340757
O        6.15080000       7.22055000      -9.71870000      -0.32264632       0.60600431       0.11440442
O        0.04707000       9.17349000      -1.78531000       0.06023369       1.39846739      -0.62748708
O        3.14022000       9.30150000      -1.84545000       0.74593702       1.19770495       0.15234290
O        0.06322000       9.21620000      -6.99198000      -1.52877810      -0.39364107      -0.69440331
O        3.08488000       9.39109000      -7.00899000      -1.12771944      -0.79336252       0.59508286
O        1.69130000      10.17418000      -4.37988000      -0.40928950       0.14056088      -0.31453392
O        4.95573000      10.40543000      -4.49853000      -0.79495181      -0.33957816       0.60488043
O        1.40348000      10.33243000      -9.77961000      -0.20744562      -0.35511801       0.61744770
O        4.57993000      10.21234000      -9.63428000      -0.14654182      -0.22753583      -0.52754883
Zn       1.56967000       0.37493000      -0.00603000       0.00213909       1.00186165      -1.39029952
Zn       4.70901000       0.37493000      -0.00622000      -0.00173233       1.01762543      -1.39020036
Zn       1.56967000       0.37493000      -5.24059000       0.00391373       0.99642059      -1.40080177
Zn       4.70901000       0.37493000      -5.24077000      -0.00502844       1.00033060      -1.40119548
Zn       3.13933000       1.37281000      -2.62340000      -0.00290353      -0.18780274       0.68659887
Zn       6.27867000       1.37281000      -2.62359000       0.00416946      -0.18444924       0.69178199
Zn       3.13933000       1.37281000      -7.85796000       0.00159726      -0.17786516       0.66158384
Zn       6.27867000       1.37281000      -7.85814000      -0.00420363      -0.19747170       0.65483354
Zn       0.00000000       3.36856000      -0.00594000      -0.25716123      -0.33934633      -0.21843544
Zn       3.13934000       3.36856000      -0.00613000       0.23056174      -0.34220371      -0.19856232
Zn       0.00000000       3.36856000      -5.24050000      -0.04522801      -0.37077123      -0.27104030
Zn       3.13934000       3.36856000      -5.24068000       0.06651103      -0.48868363      -0.28443962
Zn       1.56967000       4.36645000      -2.62331000       0.01598694       0.54808859       0.41433349
Zn       4.70900000       4.36645000      -2.62350000      -0.00033020       0.37769278       0.23840418
Zn       1.56967000       4.36645000      -7.85787000       0.01424180       0.50794561       0.43746663
Zn       4.70900000       4.36645000      -7.85805000      -0.09051781       0.45423909      -0.04059756
Zn       1.41994000       6.25586000     -10.31805000       0.65720173       0.36206106      -0.60817690
Zn       4.48801000       6.44630000      -0.04230000       0.35387534      -0.81725926       0.21053052
Zn       1.78300000       6.27782000      -4.96431000      -1.63241740      -0.11065247      -0.77390745
Zn       4.74104000       6.28477000      -5.11216000       0.95645320      -0.19237802      -0.16180349
Zn       3.16235000       7.52699000      -2.54967000       0.07848506      -1.37458897       0.42749750
Zn       0.09137000       7.34741000      -2.47860000      -0.93085379       0.14498702      -0.87485300
Zn       2.97837000       7.30988000      -7.52655000       1.00596601       1.16284176      -1.29246324
Zn       6.16042000       7.27081000      -7.74299000       0.23775652      -0.15986606       0.27170307
Zn       6.07496000       9.19686000     -10.33388000       0.46042844       0.47495646       0.67560072
Zn       2.92555000       9.27215000     -10.34319000       0.43935402       0.27250269       0.75371422
Zn       0.07067000       9.16771000      -5.09087000       0.64249452       0.41287050       1.12364650
Zn       3.32086000       9.38305000      -5.02211000      -0.02479152       0.23586582       0.04778653
Zn       1.65928000      10.38202000      -2.54512000      -0.69419133      -1.34502984       0.17311192
Zn       4.83025000      10.19189000      -2.59778000      -0.04434715      -0.88499024      -0.36757279
Zn       1.41899000      10.10928000      -7.85778000       1.18804117       0.17109362      -1.35660593
Zn       4.62445000       9.96929000      -7.79823000       1.25858783       0.10515061      -0.49911803
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.29804036 magmom=0.0004203 free_energy=-279.29857206 stress="-0.00946476084042981 0.000719659402734433 -0.0015293673732278694 0.000719659402734433 0.018631208508769172 0.0025971945077579803 -0.0015293673732278694 0.0025971945077579803 0.006198372901635091" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00471225       0.03065109       0.69868133
O        4.70901000       0.37493000      -1.99708000       0.00331939       0.01316992       0.70195776
O        1.56967000       0.37493000      -7.23145000       0.00103770       0.00536951       0.75164408
O        4.70901000       0.37493000      -7.23163000      -0.00567320       0.00008745       0.75189145
O        3.13933000       1.37281000      -4.61426000      -0.00223415      -0.06082466       0.10077610
O        6.27867000       1.37281000      -4.61445000       0.00948651      -0.04369899       0.10784906
O        3.13933000       1.37281000      -9.84882000      -0.00813638      -0.17685018       0.10442168
O        6.27867000       1.37281000      -9.84900000       0.00230389      -0.18304438       0.09630213
O        0.00000000       3.36856000      -1.99680000      -0.11892930      -0.38723905      -0.09823977
O        3.13934000       3.36856000      -1.99698000       0.07034114      -0.48227504      -0.07878356
O        0.00000000       3.36856000      -7.23136000      -0.10539162      -0.56669508       0.14813449
O        3.13934000       3.36856000      -7.23154000      -0.07776360      -0.46454211       0.14043855
O        1.56967000       4.36645000      -4.61417000       0.16781392      -0.58233923       0.35629142
O        4.70900000       4.36645000      -4.61435000      -0.05988454       0.00384481       0.35218712
O        1.56967000       4.36645000      -9.84873000      -0.14469684       0.16576345       0.19203892
O        4.70900000       4.36645000      -9.84891000      -0.06347613       0.57935509      -0.03262088
O        1.57254000       6.18714000      -1.88367000      -0.04281695       1.12109438      -0.03310786
O        4.59512000       6.36812000      -2.01823000       1.33462462      -0.94719810       0.66452410
O        1.32769000       6.21989000      -7.10194000       0.83380229      -0.36162856       0.56775573
O        4.58296000       6.24624000      -7.07336000      -0.46258993      -0.15896873      -0.19707462
O        3.14313000       7.56763000      -4.44132000       0.27687363      -2.33667927      -0.78366628
O        0.12726000       7.24949000      -4.49852000      -0.81768353       0.13321770      -0.16055507
O        2.95410000       7.29561000      -9.58612000       0.74558259       0.40858413      -0.65813548
O        6.05367000       7.37327000      -9.69313000       0.89805661      -0.85821383      -0.39594289
O        0.08812000       9.28888000      -1.87194000       1.31841961      -0.75139287       1.05029504
O        3.30780000       9.37450000      -1.86793000      -1.05131486       0.05425131       0.40252189
O        6.19521000       9.10695000      -7.07098000       0.69476001       0.50001061       0.35005592
O        3.04755000       9.24127000      -7.04282000      -0.31739827      -0.04077267       0.30307631
O        1.67876000      10.29610000      -4.46284000      -0.80436789       0.03605653       0.07940439
O        4.86833000      10.35055000      -4.39805000       0.09341578      -0.21323624      -1.41239236
O        1.33500000      10.17956000      -9.67221000       0.37420926       0.35189169      -0.47221213
O        4.54812000      10.17003000      -9.66997000      -0.25303898       0.68783042      -0.08496960
Zn       1.56967000       0.37493000      -0.00603000      -0.00172982       1.01022906      -1.38017481
Zn       4.70901000       0.37493000      -0.00622000       0.00106882       1.01261415      -1.38483893
Zn       1.56967000       0.37493000      -5.24059000       0.00457384       0.97861180      -1.42849611
Zn       4.70901000       0.37493000      -5.24077000      -0.00640660       0.98097908      -1.42911807
Zn       3.13933000       1.37281000      -2.62340000       0.00775410      -0.18183020       0.71658760
Zn       6.27867000       1.37281000      -2.62359000      -0.01012813      -0.21063123       0.71327100
Zn       3.13933000       1.37281000      -7.85796000      -0.00167941      -0.17173997       0.66032987
Zn       6.27867000       1.37281000      -7.85814000      -0.00510124      -0.14233581       0.66785660
Zn       0.00000000       3.36856000      -0.00594000      -0.02932931      -0.30136082      -0.15171547
Zn       3.13934000       3.36856000      -0.00613000       0.02478631      -0.28160268      -0.18380247
Zn       0.00000000       3.36856000      -5.24050000      -0.03633039      -0.52823088      -0.45127602
Zn       3.13934000       3.36856000      -5.24068000       0.05795092      -0.64991054      -0.39346431
Zn       1.56967000       4.36645000      -2.62331000       0.04332359      -0.13143290       0.41232397
Zn       4.70900000       4.36645000      -2.62350000      -0.08341481       0.25440406       0.35252090
Zn       1.56967000       4.36645000      -7.85787000      -0.07470956       0.17773974       0.08519476
Zn       4.70900000       4.36645000      -7.85805000      -0.01760146       0.24066655       0.00005655
Zn       1.48140000       6.34386000     -10.34314000      -0.47051806      -0.30794485      -0.16065889
Zn       4.59449000       6.41498000      -0.01650000      -0.78985667      -0.67873147       0.38080983
Zn       1.72481000       6.21566000      -4.99565000      -0.15254806       1.18841522      -0.84097370
Zn       4.73676000       6.26307000      -5.13309000       0.09779394       0.83204987       0.38204898
Zn       3.15498000       7.44067000      -2.53094000      -1.17287774       0.46351123       0.35576578
Zn       0.02508000       7.28307000      -2.54807000       0.16638798       0.18603942       0.28568901
Zn       2.92030000       7.22082000      -7.59135000       0.34578130       0.50433785      -0.35038508
Zn       6.11255000       7.25242000      -7.74244000       0.03174058      -0.15229060      -0.05808654
Zn       6.04947000       9.21646000     -10.29865000       0.64446316       0.49873937      -0.69208527
Zn       2.95833000       9.36676000     -10.36473000      -0.20814041      -0.27365956       0.27346992
Zn       0.07824000       9.18638000      -5.12486000       0.34718607       0.86566408       0.99295889
Zn       3.28471000       9.37319000      -5.00656000      -0.00864937       1.22955125      -0.50563315
Zn       1.65218000      10.32404000      -2.56944000       0.19006717      -1.20839080      -0.53119931
Zn       4.93370000      10.17038000      -2.59541000      -1.04829330       0.09040005      -0.06281165
Zn       1.46964000      10.11505000      -7.83708000       0.38819136      -0.87350250       0.35705115
Zn       4.67645000       9.88447000      -7.84850000      -0.71769332       0.10406294      -0.14376199
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.54906712 magmom=0.0002601 free_energy=-279.55058709 stress="-0.009345794830362313 -0.0016851856374310665 -0.0016551824409195624 -0.0016851856374310665 0.018723717885123694 -0.0006551709757666188 -0.0016551824409195624 -0.0006551709757666188 0.007642921299079787" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00246359       0.02628054       0.70178034
O        4.70901000       0.37493000      -1.99708000       0.00482685       0.01060695       0.70225024
O        1.56967000       0.37493000      -7.23145000       0.00245875      -0.01961662       0.74993704
O        4.70901000       0.37493000      -7.23163000      -0.01068283      -0.02736660       0.75265151
O        3.13933000       1.37281000      -4.61426000      -0.00318357      -0.08291635       0.11659940
O        6.27867000       1.37281000      -4.61445000       0.00877150      -0.08186084       0.12716899
O        3.13933000       1.37281000      -9.84882000       0.00485618      -0.18249805       0.08663870
O        6.27867000       1.37281000      -9.84900000      -0.00445745      -0.18708669       0.07503621
O        0.00000000       3.36856000      -1.99680000      -0.06799270      -0.37042925      -0.08608146
O        3.13934000       3.36856000      -1.99698000       0.06380004      -0.45042521      -0.07607679
O        0.00000000       3.36856000      -7.23136000      -0.23466782      -0.82151799       0.12927221
O        3.13934000       3.36856000      -7.23154000      -0.06394005      -0.62839444       0.11999497
O        1.56967000       4.36645000      -4.61417000       0.06830130      -0.54904717       0.54009909
O        4.70900000       4.36645000      -4.61435000      -0.01927270       0.11268829       0.38834103
O        1.56967000       4.36645000      -9.84873000      -0.06310036       0.42450237       0.04922784
O        4.70900000       4.36645000      -9.84891000      -0.01955818       0.40718001       0.03140818
O        1.59109000       6.18436000      -1.86141000      -0.31387646       1.20214411      -0.54780019
O        4.65093000       6.28458000      -1.91127000       0.17773401       0.26824842      -0.50197154
O        1.25814000       6.04476000      -7.07973000       0.72488971       1.96957430       0.27232944
O        4.52896000       6.17958000      -7.09119000      -0.20237954       0.48248838      -0.24141367
O        3.11026000       7.41267000      -4.57059000       0.33398505      -0.29878742       0.92335523
O        0.01825000       7.26369000      -4.51370000       0.21487960       0.44323697      -0.17851179
O        3.05748000       7.33533000      -9.65062000       0.30451707       0.23963394      -0.38346022
O        6.14251000       7.36228000      -9.73999000       0.44562259      -0.34148680       0.14602429
O        0.28985000       9.28507000      -1.77467000      -1.73420363      -0.70740366       0.01868271
O        3.29230000       9.48213000      -1.82880000       0.03488996      -0.62268331      -0.57313998
O        6.18239000       9.08482000      -7.08565000       0.61356422       0.29982390       0.51252252
O        2.92466000       9.07526000      -6.98855000       1.15821113       0.51248872      -0.13645383
O        1.52102000      10.41693000      -4.52379000       0.81318777      -0.32354721       0.38812050
O        4.80550000      10.26168000      -4.50555000       0.62953702       0.34037795       0.79464278
O        1.34697000      10.11358000      -9.63883000       0.32637373       0.77633891      -0.02748755
O        4.50867000      10.27289000      -9.71505000       0.78534069       0.46777208       0.59442369
Zn       1.56967000       0.37493000      -0.00603000      -0.00109044       1.02028835      -1.37176132
Zn       4.70901000       0.37493000      -0.00622000       0.00229720       1.01454165      -1.37365733
Zn       1.56967000       0.37493000      -5.24059000       0.00109026       0.98860210      -1.43422647
Zn       4.70901000       0.37493000      -5.24077000      -0.00000408       0.99008962      -1.43739772
Zn       3.13933000       1.37281000      -2.62340000       0.00618817      -0.18751508       0.69628859
Zn       6.27867000       1.37281000      -2.62359000      -0.00498787      -0.21343047       0.68798115
Zn       3.13933000       1.37281000      -7.85796000       0.00043291      -0.11880970       0.68712548
Zn       6.27867000       1.37281000      -7.85814000      -0.00834810      -0.07133725       0.70253354
Zn       0.00000000       3.36856000      -0.00594000       0.08061979      -0.31507023      -0.13023118
Zn       3.13934000       3.36856000      -0.00613000      -0.08430466      -0.29945856      -0.16638006
Zn       0.00000000       3.36856000      -5.24050000      -0.03689765      -0.52801005      -0.49565656
Zn       3.13934000       3.36856000      -5.24068000       0.06266525      -0.59025609      -0.42813170
Zn       1.56967000       4.36645000      -2.62331000       0.05816929      -0.30063359       0.28309021
Zn       4.70900000       4.36645000      -2.62350000      -0.07828774      -0.05192116       0.22344441
Zn       1.56967000       4.36645000      -7.85787000       0.11670575      -0.95045113      -0.42930000
Zn       4.70900000       4.36645000      -7.85805000       0.04339926      -0.19763454       0.02224635
Zn       1.52042000       6.41398000     -10.37670000      -0.23265233      -0.67746849       0.25217602
Zn       4.65862000       6.34550000     -10.43790000      -0.66271273      -0.52079397       0.64787254
Zn       1.65103000       6.21404000      -5.07412000      -0.31807801       0.74062560      -0.64774677
Zn       4.73757000       6.28212000      -5.13596000      -0.51662673       0.15576213      -0.07342620
Zn       3.09506000       7.36729000      -2.49292000      -0.06475642       0.16342283      -0.46879801
Zn       6.24271000       7.23149000      -2.60325000       0.52031166       0.10438297       0.82185574
Zn       2.89047000       7.16639000      -7.67884000      -0.07428475      -0.08903874       0.07385487
Zn       6.07213000       7.22209000      -7.74257000       0.29107059      -0.46294794      -0.08177851
Zn       6.05628000       9.26171000     -10.29533000       0.12874846       0.16079853      -0.30507926
Zn       2.97537000       9.44038000     -10.36895000      -0.63088071      -0.66244835       0.14061280
Zn       0.10483000       9.24663000      -5.10355000      -0.16962330       0.02470382       0.04329312
Zn       3.24034000       9.41588000      -5.01695000      -1.27768702      -0.21057762      -0.38349293
Zn       1.65977000      10.20567000      -2.62539000       0.86633972       0.07728038      -1.16860103
Zn       4.98829000      10.14040000      -2.60280000      -0.30254106      -0.58115926      -0.43276824
Zn       1.54190000      10.07595000      -7.80866000      -0.30377732      -0.70647523       0.05836067
Zn       4.69471000       9.81221000      -7.91248000      -1.38646569       0.00662119       0.01958795
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.56237659 magmom=0.0003815 free_energy=-279.56257718 stress="-0.011015466922234598 0.00041269278393904274 0.0009703199508826586 0.00041269278393904274 0.020924232537646578 0.000779839521922451 0.0009703199508826586 0.000779839521922451 0.0055302663233069696" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000       0.00020233       0.02393300       0.72490537
O        4.70901000       0.37493000      -1.99708000      -0.00170170       0.03483522       0.72090927
O        1.56967000       0.37493000      -7.23145000      -0.00535662       0.01471058       0.72738885
O        4.70901000       0.37493000      -7.23163000      -0.00400456       0.01737569       0.72706434
O        3.13933000       1.37281000      -4.61426000      -0.00362613      -0.10736367       0.11477193
O        6.27867000       1.37281000      -4.61445000       0.00269321      -0.14421137       0.11252042
O        3.13933000       1.37281000      -9.84882000       0.01049247      -0.13051550       0.09353743
O        6.27867000       1.37281000      -9.84900000      -0.01073237      -0.13216075       0.09426125
O        0.00000000       3.36856000      -1.99680000       0.10290480      -0.38216327       0.02544075
O        3.13934000       3.36856000      -1.99698000      -0.08180289      -0.35181564       0.01918020
O        0.00000000       3.36856000      -7.23136000      -0.10968854      -0.46737678       0.01928579
O        3.13934000       3.36856000      -7.23154000      -0.13401298      -0.52749806       0.04062569
O        1.56967000       4.36645000      -4.61417000      -0.09416936      -0.21671739       0.41436130
O        4.70900000       4.36645000      -4.61435000       0.12144175       0.02911736       0.16327561
O        1.56967000       4.36645000      -9.84873000       0.07683026       0.64389818       0.07768122
O        4.70900000       4.36645000      -9.84891000      -0.01591696      -0.19810985       0.26425024
O        1.53243000       6.40069000      -1.92600000      -0.20112498      -1.52304305       0.48595477
O        4.75684000       6.22408000      -1.88017000      -1.16408806       0.19929646      -0.12158093
O        1.35277000       6.21204000      -7.04573000      -0.38521531      -0.40398844      -1.29387576
O        4.44836000       6.20100000      -7.15569000       0.81044176       0.01969293       0.12618658
O        3.13425000       7.16121000      -4.49981000      -0.43612326       1.34196425       0.73781545
O        6.23078000       7.36090000      -4.56011000       0.63778148      -0.13311426       0.11725402
O        3.21456000       7.42632000      -9.78806000      -0.68082811      -0.10216332       0.41271320
O        0.01470000       7.28060000      -9.74269000      -1.10519994       0.65211948       0.71902597
O        0.20372000       9.14605000      -1.70959000      -0.26682368       0.44439191      -1.39755114
O        3.26480000       9.44743000      -1.87832000       0.40625141      -0.65299159       0.13361297
O        0.01252000       9.12529000      -7.01445000      -0.75618545      -0.09666887      -0.84147589
O        3.04404000       9.02765000      -6.97047000       0.64717845       0.37237103      -0.32751403
O        1.52605000      10.47675000      -4.51231000       0.67013476      -0.07723073      -0.35233008
O        4.82786000      10.23911000      -4.48938000      -0.73560440       0.18759146       0.36458270
O        1.41698000      10.21564000      -9.61883000      -0.32339441       0.29832639       0.14845856
O        4.60179000      10.46376000      -9.66269000      -0.14665287      -0.70267404      -0.41105443
Zn       1.56967000       0.37493000      -0.00603000      -0.00003592       1.00022530      -1.39553899
Zn       4.70901000       0.37493000      -0.00622000      -0.00361652       0.99503386      -1.39100079
Zn       1.56967000       0.37493000      -5.24059000      -0.00504192       0.99342459      -1.40839959
Zn       4.70901000       0.37493000      -5.24077000       0.00216216       0.99567454      -1.40896554
Zn       3.13933000       1.37281000      -2.62340000      -0.00751014      -0.21219600       0.67105486
Zn       6.27867000       1.37281000      -2.62359000       0.00535821      -0.20389869       0.66974838
Zn       3.13933000       1.37281000      -7.85796000      -0.00839632      -0.16975207       0.69182154
Zn       6.27867000       1.37281000      -7.85814000      -0.00251962      -0.17774929       0.69114470
Zn       0.00000000       3.36856000      -0.00594000       0.09598474      -0.38941075      -0.23625390
Zn       3.13934000       3.36856000      -0.00613000      -0.11210545      -0.41222795      -0.22011255
Zn       0.00000000       3.36856000      -5.24050000      -0.05307939      -0.46416181      -0.26641420
Zn       3.13934000       3.36856000      -5.24068000       0.05898482      -0.42560462      -0.28092847
Zn       1.56967000       4.36645000      -2.62331000       0.02483039       0.32214509       0.25340170
Zn       4.70900000       4.36645000      -2.62350000      -0.05267036       0.09578350       0.08978336
Zn       1.56967000       4.36645000      -7.85787000      -0.06872913      -0.12380198       0.02293871
Zn       4.70900000       4.36645000      -7.85805000      -0.01539309      -0.23195832       0.15709808
Zn       1.55099000       6.44231000     -10.40071000       0.84988704      -0.76847782      -0.22652637
Zn       4.68645000       6.25435000     -10.36281000       0.10464961       0.37812033      -0.21007149
Zn       1.56403000       6.25604000      -5.17666000      -0.13956566       0.37196603       1.03392412
Zn       4.71525000       6.30944000      -5.14264000      -0.15209321      -0.35991268      -0.36769886
Zn       3.03647000       7.31603000      -2.48409000       1.75646520       0.59737781      -0.60739629
Zn       6.21101000       7.19387000      -2.61622000       0.05647431       0.88259122       0.04498474
Zn       2.86111000       7.11833000      -7.76331000       0.55230269       0.96539478      -0.65855223
Zn       6.04890000       7.17481000      -7.74792000       0.28083129       0.46727849      -0.07710076
Zn       6.07421000       9.31676000     -10.30557000       0.32016681       0.17838662       0.60279901
Zn       2.96816000       9.47782000     -10.36749000       0.85053068      -0.08886331      -0.14731364
Zn       0.12249000       9.30635000      -5.07770000      -0.43346838      -0.30906426      -0.29230499
Zn       3.14451000       9.45966000      -5.04694000       0.38055818      -0.32380833       0.03015586
Zn       1.70150000      10.08544000      -2.72892000      -0.37021254      -0.32568440       0.76816262
Zn       5.01789000      10.08218000      -2.62988000      -0.45556085      -0.63921883       0.04602847
Zn       1.59662000       9.99788000      -7.77846000      -0.41919553      -0.42115130      -0.37821575
Zn       4.64133000       9.74289000      -7.96681000       0.13590780      -0.12627713       0.96006663
64
Lattice="6.27867199 0.0 -0.00036781 0.0 0.0 -10.46911213 0.0 25.653722 0.0" Properties=species:S:1:pos:R:3:force:R:3 energy=-279.29701209 magmom=3.51e-05 free_energy=-279.29711176 stress="-0.011056702638161478 0.0015789650199344615 0.001470410858213417 0.0015789650199344615 0.02013191778687575 0.002506304347391461 0.001470410858213417 0.002506304347391461 0.004851613223589987" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
O        1.56967000       0.37493000      -1.99689000      -0.00051603       0.01006564       0.73476457
O        4.70901000       0.37493000      -1.99708000      -0.00008859       0.02548400       0.73278371
O        1.56967000       0.37493000      -7.23145000      -0.00154467       0.03262267       0.71712974
O        4.70901000       0.37493000      -7.23163000      -0.00155959       0.04326390       0.71598343
O        3.13933000       1.37281000      -4.61426000       0.00124071      -0.10676117       0.09354826
O        6.27867000       1.37281000      -4.61445000      -0.00170802      -0.13195521       0.09340653
O        3.13933000       1.37281000      -9.84882000       0.02027957      -0.08962026       0.11442036
O        6.27867000       1.37281000      -9.84900000      -0.01648629      -0.09240829       0.11359711
O        0.00000000       3.36856000      -1.99680000       0.00335672      -0.47717533       0.06283286
O        3.13934000       3.36856000      -1.99698000      -0.08113983      -0.48554815       0.05589969
O        0.00000000       3.36856000      -7.23136000      -0.07093968      -0.35316930      -0.01144603
O        3.13934000       3.36856000      -7.23154000      -0.11658910      -0.39928943       0.00243995
O        1.56967000       4.36645000      -4.61417000      -0.13043309       0.29766757       0.02592549
O        4.70900000       4.36645000      -4.61435000       0.13674730       0.23311265       0.03304196
O        1.56967000       4.36645000      -9.84873000       0.11719265       0.61346658       0.12705342
O        4.70900000       4.36645000      -9.84891000      -0.03325209      -0.74552753       0.46972802
O        1.46240000       6.32105000      -1.90798000       0.40115521      -0.77371385       0.06947776
O        4.63761000       6.22234000      -1.88819000       0.13759130       0.06519545       0.20008825
O        1.37120000       6.30140000      -7.20304000       0.03205147      -1.33634043       0.71589241
O        4.50679000       6.22929000      -7.18300000      -0.44187557      -0.40191470       0.49888453
O        3.09151000       7.18831000      -4.34476000      -0.16888057       0.43447712      -2.17997580
O        0.00802000       7.42080000      -4.58443000      -0.47626073      -0.48735084       0.11211261
O        3.22305000       7.48201000      -9.83363000      -0.50417963      -0.49122399       0.43559975
O        6.25444000       7.32027000      -9.64594000       0.06950349       0.19815293      -1.19849457
O        0.07919000       9.08245000      -1.87026000       1.78525839       0.05691913       1.02219876
O        3.29869000       9.27668000      -1.90414000      -0.60296697       0.02030258       0.46252494
O        6.26086000       9.15008000      -7.08636000       0.09504771      -0.24349035       0.38393318
O        3.24152000       9.04807000      -6.99145000      -2.08678429      -0.60100626       0.58971114
O        1.64196000      10.52363000      -4.55813000      -1.31828848       0.05741907       0.10517626
O        4.73294000      10.26444000      -4.42417000       0.17235778      -0.02689273      -0.97830962
O        1.44140000      10.37143000      -9.58240000       0.22765483      -0.59838514      -0.39703101
O        4.66523000      10.49646000      -9.67946000      -0.56356567      -0.88395990      -0.15674165
Zn       1.56967000       0.37493000      -0.00603000       0.00296997       0.98520162      -1.42095115
Zn       4.70901000       0.37493000      -0.00622000      -0.00396437       0.97470366      -1.41724476
Zn       1.56967000       0.37493000      -5.24059000      -0.00416408       0.98917994      -1.39350126
Zn       4.70901000       0.37493000      -5.24077000       0.00405793       0.98979001      -1.39190922
Zn       3.13933000       1.37281000      -2.62340000      -0.00568598      -0.17706270       0.69333719
Zn       6.27867000       1.37281000      -2.62359000       0.00268083      -0.17811639       0.68728049
Zn       3.13933000       1.37281000      -7.85796000      -0.01029031      -0.22123157       0.68119458
Zn       6.27867000       1.37281000      -7.85814000       0.00358054      -0.22840357       0.68302894
Zn       0.00000000       3.36856000      -0.00594000       0.19612308      -0.45975533      -0.34447105
Zn       3.13934000       3.36856000      -0.00613000      -0.19722943      -0.49581606      -0.33802163
Zn       0.00000000       3.36856000      -5.24050000      -0.01185195      -0.46841076      -0.19162686
Zn       3.13934000       3.36856000      -5.24068000       0.00296020      -0.39258744      -0.20764950
Zn       1.56967000       4.36645000      -2.62331000       0.02250249       0.39551438       0.24427369
Zn       4.70900000       4.36645000      -2.62350000      -0.06468217       0.17969948       0.14552614
Zn       1.56967000       4.36645000      -7.85787000      -0.07759449      -0.06995796       0.00735036
Zn       4.70900000       4.36645000      -7.85805000      -0.02406415      -0.26411128       0.29501697
Zn       1.61173000       6.43007000     -10.42878000      -0.39394214      -0.20315071       0.22920891
Zn       4.71379000       6.19366000     -10.30400000       0.12233342       1.51281953      -0.89295523
Zn       1.47875000       6.31504000      -5.22838000       0.83539209      -0.12595433       0.57640643
Zn       4.67948000       6.32069000      -5.16525000      -0.40736476       0.16944945       0.14144503
Zn       3.06348000       7.29549000      -2.49538000       0.42677811       0.15675912       1.11151679
Zn       6.18314000       7.20108000      -2.62036000      -0.30467589       0.10988008       0.21691307
Zn       2.87256000       7.12568000      -7.87737000       1.39561978       1.10239812      -0.47991194
Zn       6.04293000       7.15776000      -7.75632000       0.21005748       1.25117078       0.11284709
Zn       6.11069000       9.37512000     -10.29206000       0.79698034      -0.07361611      -0.07002619
Zn       2.99946000       9.50733000     -10.37243000       0.43372952       0.40229781      -0.09982715
Zn       0.11192000       9.35091000      -5.07222000      -0.78447775       0.57104354      -0.63918424
Zn       3.07631000       9.47646000      -5.07780000       1.72704155      -0.87312423      -0.21523583
Zn       1.72710000       9.95621000      -2.78957000      -0.19767854      -0.29763685       0.92774368
Zn       5.01281000       9.99725000      -2.65437000      -1.60434072       0.33021878      -0.10463656
Zn       1.62472000       9.90060000      -7.77032000      -0.23485177      -0.18645134      -0.42503969
Zn       4.60340000       9.68016000      -7.98028000       1.56167294       1.23284393      -0.88705311
