13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-81.96475426 magmom=10.0000185 free_energy=-81.96475426 stress="-0.02190064590536809 0.004207955154553208 0.00386035136807309 0.004207955154553208 -0.012252181360753008 0.0007487570998264812 0.00386035136807309 0.0007487570998264812 -0.012527047617246071" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.01271000       1.24248000       0.79038000       0.05386169       0.01009997       0.01377545
Cr       1.11225000       3.99569000       1.62596000       0.08073723      -0.02672559       0.01367012
Cr       2.62791000       1.54272000       2.40244000      -0.19886359      -0.12207218       0.16516316
O        5.50927000       4.49037000       0.15973000       0.02740700      -0.05222545       0.02978290
O        1.90956000       0.59732000       0.73505000       0.30266391      -0.06822440      -0.16529106
O        7.31430000       2.22810000       0.88650000      -0.23924470       0.11251745       0.05270086
O        2.83871000       3.05383000       1.15768000       0.35940776       0.21041974      -0.22796065
O        8.77153000      -0.27642000       2.11972000      -0.34277301      -0.18383835       0.03925030
O        4.45425000       0.92708000       2.16126000       0.26505458      -0.02585481      -0.04793620
O        0.69038000       2.17257000       2.47631000      -0.26025724       0.13692064       0.18499389
Zn       5.66097000       1.28190000       0.61524000       0.00816499       0.21473497      -0.01437663
Zn       4.35556000       4.11042000       1.69706000      -0.17984034      -0.22963692      -0.02543385
Zn       7.29265000       3.27160000       2.59167000       0.12368172       0.02388493      -0.01833829
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-81.01240009 magmom=9.9999725 free_energy=-81.01240009 stress="-0.010186839133784471 -0.009977007330202082 0.015525266239111508 -0.009977007330202082 -0.036458465778156986 0.021536827676820386 0.015525266239111508 0.021536827676820386 -0.011454048880601416" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.04210000       1.26392000       0.69101000       0.12514019       0.05140660       0.81627738
Cr       1.17462000       3.87561000       1.54921000      -0.76624506       2.75998232      -0.35683855
Cr       2.61556000       1.51940000       2.41042000       0.34253902      -1.50651168       1.02352481
O        5.56348000       4.50827000       0.28309000      -1.06952064       0.14075815      -0.43936269
O        2.00230000       0.50632000       0.78922000      -1.00150081       0.80683247      -0.72098251
O        7.32675000       2.37892000       0.86163000      -0.10729511      -1.33195226       0.26639159
O        2.90610000       2.96093000       1.22373000      -0.08043120       0.40133601      -1.19676474
O        8.63805000      -0.21116000       2.04475000       1.08363500       0.14856401      -0.14933978
O        4.38321000       0.84294000       2.15215000       1.26752622       0.29097008       0.21268685
O        0.75827000       2.34286000       2.57104000      -0.93742169      -2.49626179       0.44656073
Zn       5.68795000       1.27892000       0.62579000      -0.12252908       0.28476117       0.00257597
Zn       4.27166000       4.10403000       1.72743000       1.36933250       0.29879615       0.55386969
Zn       7.31112000       3.34460000       2.62832000      -0.10322935       0.15131875      -0.45859876
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.46812321 magmom=9.9999511 free_energy=-80.46812355 stress="-0.022949631091009365 -0.010985849382330472 0.009647771256505904 -0.010985849382330472 -0.04349950027681743 0.012820118995210343 0.009647771256505904 0.012820118995210343 -0.027752702974655718" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.95227000       1.28865000       0.61918000       0.97229064      -0.65971805       1.05237297
Cr       1.20472000       3.87905000       1.41934000      -1.54939869       0.45597793       1.29518656
Cr       2.63969000       1.37439000       2.46855000      -0.32752043       0.74425376      -0.80257638
O        5.38348000       4.53838000       0.31406000       1.63564648      -1.01251661      -0.84747888
O        1.88764000       0.50691000       0.76431000       0.68299713       0.60332448      -0.73451227
O        7.33872000       2.27285000       0.89145000      -0.82329663       1.20819649       0.22585125
O        2.84901000       2.89917000       1.09827000       1.43876691       0.34031878       1.00111156
O        8.79516000      -0.11126000       1.89556000      -1.07087426      -2.73791185       1.21251652
O        4.48476000       0.86654000       2.20981000      -0.04499076       0.52815877      -0.11561124
O        0.74284000       2.21450000       2.72785000       0.32322053       1.33583631      -2.37182721
Zn       5.72416000       1.30001000       0.64350000      -0.49889555       0.28668357       0.25023978
Zn       4.23439000       4.10565000       1.81348000      -0.06465026      -0.70064004      -0.01905127
Zn       7.33404000       3.45793000       2.65426000      -0.67329511      -0.39196355      -0.14622140
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.20020741 magmom=10.0015897 free_energy=-79.20304304 stress="-0.060769394856969326 -0.01378080341041012 0.010929006648004135 -0.01378080341041012 0.0020452032425512722 0.017171180138843282 0.010929006648004135 0.017171180138843282 -0.023122791344628264" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.90121000       1.25922000       0.55668000       0.72769589       0.42553273       1.18351313
Cr       1.16168000       3.92809000       1.24901000       0.43989946      -2.61340270       0.73774406
Cr       2.68965000       1.18692000       2.50712000       0.03849804       4.77838333      -2.11303651
O        5.43296000       4.37228000       0.20273000       0.15013133       0.75815355       1.32255741
O        1.79551000       0.54394000       0.63745000       0.66827638      -1.23423525       1.11977741
O        7.30344000       2.29351000       1.00586000       0.54017523       0.55156042      -0.07786618
O        2.88978000       2.88750000       1.07692000       0.38019502       0.49020399       0.61394526
O        8.57212000       4.74885000       1.84931000      -1.46232629       1.35659526      -0.17630023
O        4.57270000       1.06267000       2.28583000      -0.00749170      -1.42963688      -0.66543334
O        0.81515000       2.27287000       2.60485000      -0.40271509      -0.11593765      -0.68484242
Zn       5.75260000       1.34970000       0.68858000      -0.57609749      -0.41407955       0.17048208
Zn       4.18393000       4.07308000       1.95109000       0.33241248      -0.37829332      -1.42236663
Zn       7.32605000       3.62028000       2.68657000      -0.82865326      -2.17484393      -0.00817404
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.01051146 magmom=9.99907 free_energy=-79.0107201 stress="-0.05400759407960524 -0.007269830191495453 0.02800809117261587 -0.007269830191495453 0.005722155442152361 0.0008926766259302042 0.02800809117261587 0.0008926766259302042 -0.0052069525804429966" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.87551000       1.24032000       0.54684000       1.02595210       0.30200294       0.40877090
Cr       1.12733000       3.83606000       1.08419000       0.02161781      -1.46848390       0.89454800
Cr       2.74473000       1.22971000       2.43993000      -1.53102264       2.90316734      -0.84306154
O        5.47415000       4.32824000       0.34243000      -1.48135338       1.02926392       0.73713144
O        1.86047000       0.45700000       0.65871000       1.62250807       1.02259309      -0.33534539
O        7.41673000       2.38613000       1.09358000      -1.35203593      -0.73096547      -0.45941378
O        2.93894000       2.94178000       1.15118000      -0.31668607      -0.66770623      -0.87519356
O        8.56222000       4.64538000       1.75623000      -0.68775407       2.04832350      -0.35423330
O        4.60327000       1.03822000       2.25496000       0.27694863      -1.42310984       0.19318282
O        0.86248000       2.36249000       2.39473000      -0.25170113      -1.54177810       1.19759661
Zn       5.75974000       1.38806000       0.74995000       0.71602193       0.22704138      -0.18862255
Zn       4.14882000       4.02079000       2.04555000       1.93665762       0.44087223      -0.21457789
Zn       7.27560000       3.69387000       2.72578000       0.02084706      -2.14122086      -0.16078175
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.17109773 magmom=10.0012033 free_energy=-79.17130575 stress="-0.007250516478139337 -0.004019970517847167 0.015837349316288316 -0.004019970517847167 -0.03581878267038061 0.0060672673123554795 0.015837349316288316 0.0060672673123554795 -0.01717623346435989" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.91381000       1.24950000       0.56039000       2.17103241       1.27825419      -1.15307830
Cr       1.11192000       3.67855000       0.97631000      -0.14745910       3.51198286       2.39205622
Cr       2.74452000       1.43016000       2.31437000       0.03474815      -1.99356247       0.25314394
O        5.31339000       4.46845000       0.61365000       2.24043847      -0.67461735      -1.42470139
O        2.13315000       0.48975000       0.67244000      -0.52166162      -0.49479801      -0.90552191
O        7.41577000       2.31945000       1.06191000      -0.76648493       1.11822193       0.04775932
O        2.89858000       2.90661000       1.07001000       0.98984464       1.04671615      -0.34101103
O        8.81982000      -0.23160000       1.60569000      -1.12256870      -3.20795780       1.81336314
O        4.60192000       0.79495000       2.26782000      -0.42758312       1.54742881       0.57690012
O        0.82183000       2.18262000       2.37426000      -0.86622895      -0.54034005      -0.96426057
Zn       5.78427000       1.42656000       0.80292000      -1.08845978      -0.70628839      -0.18155027
Zn       4.18866000       3.98636000       2.12351000      -0.06512892       0.12840027      -0.01158663
Zn       7.21273000       3.65973000       2.76408000      -0.43048854      -1.01344014      -0.10151264
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.93703112 magmom=9.9993743 free_energy=-79.93703112 stress="-0.011417525023468374 -0.001465579774112255 0.011519859103164365 -0.001465579774112255 -0.0023603416195848164 -0.0015349258552855797 0.011519859103164365 -0.0015349258552855797 0.02485746042163194" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.03355000       1.26291000       0.52791000      -0.61112421      -1.81426496       0.95113121
Cr       1.09449000       3.73066000       0.99984000      -0.44641348       2.71411461       1.64955996
Cr       2.74605000       1.48042000       2.22102000      -0.81571952      -1.57402504       0.26212672
O        5.49277000       4.48251000       0.60901000      -1.43313811       0.26472017       0.14631467
O        2.24105000       0.45994000       0.57895000      -1.51917875       0.01073674      -0.42289190
O        7.37134000       2.38841000       1.00911000       0.41384197      -0.46080083      -0.46120853
O        2.92911000       3.00315000       0.94687000       0.44290792       0.50582042       0.37188276
O        8.27219000       4.84901000       1.71929000       1.00058504       0.34889034       0.36583467
O        4.49733000       0.86656000       2.36497000       1.76088041       0.19149012      -0.48878810
O        0.73470000       2.03561000       2.30925000       0.48874688       1.01612529      -1.38979815
Zn       5.75883000       1.42038000       0.83309000      -0.78204734      -0.78422322       0.12030174
Zn       4.22881000       3.97400000       2.17695000       0.23692109       0.67628007      -0.31580731
Zn       7.15637000       3.58456000       2.78583000       1.26373809      -1.09486371      -0.78865773
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.71119476 magmom=9.9999925 free_energy=-80.71119476 stress="0.0009218355085362135 0.005018671784128933 -0.0005318570118533588 0.005018671784128933 0.010760743569826533 -0.007076452179372608 -0.0005318570118533588 -0.007076452179372608 0.017886253349328612" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.01741000       1.21422000       0.53995000      -0.49521687      -0.01692579      -0.34942465
Cr       1.06790000       3.92911000       1.11614000      -0.06628188      -1.42612429       1.24502935
Cr       2.72018000       1.42297000       2.14538000      -0.56824662       1.33627319       0.18103181
O        5.43852000       4.52574000       0.59777000       0.52201769      -0.17455402       0.15419844
O        2.05151000       0.43959000       0.46474000       0.01342440       1.91755255      -0.50959612
O        7.42436000       2.35172000       0.87846000      -0.51031315      -0.68108663      -0.00663943
O        2.92332000       3.16468000       0.90030000       0.11534598      -0.90558694       0.25725551
O        8.35144000       4.78304000       1.86470000       0.35138223       1.08134932      -0.08831667
O        4.58526000       1.05167000       2.36777000      -0.30016682      -0.43078398      -0.14107290
O        0.77205000       2.10265000       2.11379000       0.20965242      -0.20632185       0.93925142
Zn       5.70355000       1.37515000       0.86404000       0.91246050       0.16762113      -0.21662258
Zn       4.27226000       3.99048000       2.20738000      -0.62996418      -0.04576524      -0.93863157
Zn       7.16744000       3.45820000       2.76816000       0.44590631      -0.61564746      -0.52646260
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.21295008 magmom=9.9998648 free_energy=-80.21295008 stress="-0.04906614357582318 0.020926796324901163 0.007765589241832483 0.020926796324901163 -0.0020165012384132774 -0.010134066562457234 0.007765589241832483 -0.010134066562457234 -0.005427990133608122" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.02319000       1.18166000       0.54912000      -0.12159538       2.13868380       0.15559215
Cr       1.07533000       4.04504000       1.28501000       1.62100690      -1.93646346      -0.12819547
Cr       2.67136000       1.44511000       2.08306000      -0.29004492       2.48903038       0.15603800
O        5.43589000       4.53251000       0.62582000       1.25189611      -0.68014479      -0.58962604
O        1.84985000       0.61975000       0.35467000       1.99948974      -0.86291995       0.44880918
O        7.41273000       2.18239000       0.76042000      -0.72143139       0.93400477       0.59612355
O        2.85295000       3.18190000       0.93167000       0.94427891      -0.17165288       0.00739486
O        8.88753000      -0.27272000       1.92276000      -2.63644546      -0.82071411      -0.37008880
O        4.56935000       1.14379000       2.35827000      -0.37363801      -0.73506141       0.26628791
O        0.83733000       2.18221000       2.07160000      -1.34162168      -0.25705795       1.23381797
Zn       5.69632000       1.34145000       0.87569000       0.31598453       0.10476198      -0.57220655
Zn       4.27861000       4.00407000       2.18879000      -0.68233436      -0.39703120      -0.67161355
Zn       7.21300000       3.31289000       2.72059000       0.03445503       0.19456483      -0.53233320
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.85222227 magmom=9.9999931 free_energy=-80.85222227 stress="-0.020702217863744776 0.008433096641526028 0.0023536326214254047 0.008433096641526028 0.0024995387137782404 0.007210705511500621 0.0023536326214254047 0.007210705511500621 0.028996328324153765" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.00933000       1.25911000       0.56378000      -0.24894541      -0.32448790      -0.29649519
Cr       1.16608000       4.03667000       1.45817000      -1.16752791       1.03000329      -0.25774359
Cr       2.61761000       1.60431000       2.04170000      -0.24009787      -0.64365971       1.48506421
O        5.64904000       4.41789000       0.54649000      -1.83022919       0.56126518      -0.20341770
O        1.94862000       0.64227000       0.35707000       0.03452350      -0.24672270       0.70900727
O        7.35020000       2.16093000       0.78015000       0.25184332       0.39782921       0.74090095
O        2.86179000       3.19027000       0.99679000       0.85306674       0.51157733      -0.72280205
O        8.72720000      -0.27109000       1.88253000       0.42178599      -0.18152825       0.18142498
O        4.43152000       1.08224000       2.38484000       1.22752588      -0.92443102      -0.77660903
O        0.68816000       2.25331000       2.22306000      -0.09825230      -0.68232402       0.18304305
Zn       5.70200000       1.30904000       0.85694000      -0.93858506      -0.97234904      -0.05262599
Zn       4.25402000       4.00133000       2.13293000       1.30579797       0.46818508       0.00897348
Zn       7.25979000       3.18951000       2.64308000       0.42909435       1.00664256      -0.99872039
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.61486568 magmom=9.9996996 free_energy=-80.61486568 stress="0.004370950629964405 -0.0014157234855089954 -0.001199735943619132 -0.0014157234855089954 -0.0006659720571051788 0.0019251821240905728 -0.001199735943619132 0.0019251821240905728 -0.0004296948670092591" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.02978000       1.31587000       0.57369000       0.38016049      -2.12235362       0.40253814
Cr       1.20476000       4.07235000       1.61688000      -1.45666811       1.30228213      -0.44563566
Cr       2.57973000       1.72645000       2.08497000       1.21250317      -2.45619006       1.62967545
O        5.55358000       4.38945000       0.40295000       0.17918403      -0.04645161      -0.02713741
O        2.03352000       0.56332000       0.51079000      -1.00420665       1.36214202      -0.01064983
O        7.36016000       2.19223000       0.91907000      -1.17347028      -0.57805935      -1.27140825
O        2.89839000       3.27639000       0.98304000      -0.24003779      -0.71703286      -0.54439137
O        8.70551000      -0.29236000       1.85491000       0.73817322       0.55909036       0.70706500
O        4.43494000       0.87718000       2.26555000      -0.34912750       0.71552612       0.09538440
O        0.54790000       2.27049000       2.35421000       1.29077664      -0.02806964      -0.78225201
Zn       5.66560000       1.23102000       0.82997000       0.09283378      -0.26028772      -0.62860368
Zn       4.29247000       4.02139000       2.07716000       0.87010771       0.35447963      -0.43774738
Zn       7.31819000       3.12558000       2.52807000      -0.54022871       1.91492459       1.31316261
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.82242583 magmom=10.0004787 free_energy=-80.82242583 stress="-0.03471380186051458 0.012563506693755895 0.003262870224251371 0.012563506693755895 -0.02263482152291808 -0.011815168711267218 0.003262870224251371 -0.011815168711267218 -0.018794599346334442" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.04970000       1.26396000       0.60968000       1.07398210       0.96055529       1.01430921
Cr       1.17148000       4.19134000       1.73754000       1.40340384      -1.75794650      -0.93580346
Cr       2.62237000       1.71044000       2.22447000      -0.89598040      -0.58227786       0.53600248
O        5.50805000       4.35435000       0.30062000       1.47154393      -0.27658963       0.57626023
O        1.88121000       0.65377000       0.69348000       0.59626181       0.96327641      -1.12007727
O        7.23465000       2.09402000       0.82542000       0.12855500       0.70990469      -0.33891817
O        2.79896000       3.23535000       0.94924000       1.06807655      -0.03797897       0.82364666
O        8.88317000      -0.21995000       1.97279000      -2.90437790      -0.48932053       0.35075652
O        4.34847000       0.82777000       2.15998000       0.57434197       0.43232878       0.66053134
O        0.63973000       2.27909000       2.32425000      -0.59012831      -0.12790893       0.23374725
Zn       5.62362000       1.13457000       0.76702000      -0.30346278       0.39450692      -0.64139521
Zn       4.36473000       4.05494000       1.98165000      -1.29101439      -0.77290317      -1.66397285
Zn       7.35496000       3.16066000       2.46688000      -0.33120144       0.58435349       0.50491326
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.84241615 magmom=10.0006635 free_energy=-80.84241615 stress="-0.031231583909278826 0.011623693292129707 0.01985107959203595 0.011623693292129707 -0.01713090328099737 -0.015516794058314598 0.01985107959203595 -0.015516794058314598 -0.007265258891487129" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.03800000       1.26347000       0.70996000      -1.38430538       1.63577007       0.57011579
Cr       1.18281000       4.23511000       1.79097000       0.10010961      -1.55653597      -0.85719664
Cr       2.62409000       1.66709000       2.39330000      -1.69067523       0.47580846      -0.13591898
O        5.69179000       4.29310000       0.30857000      -1.97801090       0.85831091      -0.21307961
O        1.82047000       0.79317000       0.71572000       1.68668033      -1.12850324      -0.25761018
O        7.19295000       2.08358000       0.62665000       0.59600022       0.50800901       0.88707229
O        2.80758000       3.16399000       1.10631000       0.94137932       0.67286117       0.27472725
O        8.74779000      -0.24715000       2.13054000      -0.02620027      -0.17960278      -0.85587433
O        4.33614000       0.88134000       2.19129000       1.18930271      -0.69325522       0.08814580
O        0.67304000       2.31346000       2.31125000      -0.76324601      -0.16407475       1.15576616
Zn       5.57224000       1.05964000       0.66885000       0.64152404       0.97902006      -0.19793274
Zn       4.38460000       4.04744000       1.81025000       0.54771600      -0.64841355       0.15286568
Zn       7.37278000       3.22918000       2.43972000       0.13972555      -0.75939418      -0.61108047
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.90471702 magmom=9.9999029 free_energy=-80.90471702 stress="-0.02652544866668922 -0.004453531200846743 0.005620864580774689 -0.004453531200846743 -0.02801879145982356 0.015810340527470518 0.005620864580774689 0.015810340527470518 -0.014555470518821842" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.95625000       1.35851000       0.84586000       1.18271425      -1.31769172      -0.82825669
Cr       1.19726000       4.17558000       1.78645000      -0.70807354      -0.07611876      -0.21183373
Cr       2.55660000       1.65770000       2.53250000       1.25406931      -0.47969610      -0.69932012
O        5.57042000       4.36724000       0.23477000       0.66152604      -0.46010944      -1.32736973
O        1.98025000       0.68195000       0.70886000      -0.85408247       0.14729560       0.96738131
O        7.30251000       2.17802000       0.62985000      -1.80263869       0.37918092       0.90832019
O        2.85060000       3.16238000       1.32188000      -0.80239650      -0.59276366      -0.90941908
O        8.70417000      -0.25170000       2.12654000       0.77870438       0.93407021      -0.03026223
O        4.44229000       0.86530000       2.22814000      -1.18284048       0.63587175      -0.88953815
O        0.59691000       2.34918000       2.46242000       0.29060990      -0.67990734       0.56482049
Zn       5.55862000       1.04583000       0.57577000       1.42216246       1.80879385       1.10783102
Zn       4.42885000       4.00837000       1.66626000       0.48959064      -0.11910307       1.22349535
Zn       7.38238000       3.25232000       2.39240000      -0.72934530      -0.17982223       0.12415136
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.62387213 magmom=9.9983646 free_energy=-80.62389264 stress="-0.02861053540845676 0.002683402506431081 0.0005559281844689867 0.002683402506431081 -0.0294179788720582 0.015515881743167178 0.0005559281844689867 0.015515881743167178 -0.03843883902715353" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.94985000       1.38376000       0.92023000       1.28675924      -0.51163059      -0.93627560
Cr       1.16167000       4.10304000       1.77375000      -0.98489813      -0.08915689       0.68670647
Cr       2.56153000       1.61333000       2.62355000       0.10858013      -1.44327215      -0.54860164
O        5.62116000       3.88101000       2.98119000       0.71672857       0.42178004       1.63530185
O        1.96843000       0.54888000       0.85661000      -0.33643776       2.16420532      -0.41647789
O        7.17666000       2.27188000       0.80913000      -0.02636026      -0.97474081      -0.97915511
O        2.71948000       3.08252000       1.38450000       2.25417217       0.24977179      -0.92860904
O        8.87988000      -0.10120000       2.11019000      -2.01569418      -1.46113056       1.39688923
O        4.34102000       0.96115000       2.12033000       1.34099176      -0.40861190       0.16698914
O        0.59006000       2.30726000       2.66822000      -0.14885477       0.22046611      -0.38666416
Zn       5.61143000       1.12952000       0.53283000      -0.56343699       0.84772262       0.06777494
Zn       4.48484000       3.95978000       1.57566000      -1.99888331      -0.14319367      -1.22238190
Zn       7.36143000       3.26441000       2.35612000       0.36733353       1.12779071       1.46450370
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-81.05061918 magmom=9.999892 free_energy=-81.05061918 stress="-0.04384994027370094 -0.019317588833961348 0.0022425150594233413 -0.019317588833961348 -0.01722975672695573 -0.009045204418701252 0.0022425150594233413 -0.009045204418701252 -0.008385483644925248" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.03863000       1.34533000       0.94157000      -1.12630385      -0.47418179       0.76084110
Cr       1.07575000       4.03526000       1.78568000       0.73829766       0.06909711      -0.10118408
Cr       2.60765000       1.49340000       2.66606000       0.11550613       1.15950690      -1.04177896
O        5.68608000       3.98602000       2.96014000      -1.26201274       0.42781524       0.52730677
O        1.82174000       0.68604000       0.99682000       0.54060819      -0.52968747      -0.46695327
O        7.12724000       2.20808000       0.84578000       2.39694308       0.73956089       0.05367427
O        2.81974000       3.04502000       1.31595000      -0.47587842       0.04596303       0.33924781
O        8.80390000      -0.18007000       2.30192000      -0.53257912      -0.13779777      -0.19398915
O        4.38189000       1.01310000       2.04036000       0.60366699      -0.75838389       0.61233718
O        0.61392000       2.32447000       2.79136000      -0.00030746      -0.17531307      -0.71704075
Zn       5.63680000       1.26518000       0.49367000      -1.72375100      -0.86852840      -0.64779085
Zn       4.45921000       3.90162000       1.43480000       0.60960765       0.69390406       0.23944833
Zn       7.35762000       3.32625000       2.38745000       0.11620289      -0.19195485       0.63588160
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.1683178 magmom=9.9964772 free_energy=-80.1683178 stress="-0.06533766047449244 -0.001421406866405824 -0.001805909231502375 -0.001421406866405824 -0.03770329524583711 -0.005560574049290235 -0.001805909231502375 -0.005560574049290235 -0.02820827468287072" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.03644000       1.28707000       1.01007000       0.76715300       0.07546613       1.01103245
Cr       1.01405000       3.97190000       1.79226000       1.10231705       0.87354633      -0.44983056
Cr       2.67187000       1.42665000       2.64156000      -1.10254901       1.91079528      -0.06878489
O        5.49003000       4.66574000       0.03772000       1.15285468      -1.16645182      -1.47522554
O        1.78943000       0.70502000       1.07187000       1.33710176      -1.93910059      -1.07930432
O        7.42969000       2.22889000       0.83998000      -3.48935003       1.22847742       0.18957223
O        2.79713000       3.00114000       1.31008000       0.47971173       0.12063400       0.48728864
O        8.72647000      -0.26850000       2.46633000       0.89867250       1.21550760      -1.21252263
O        4.47109000       0.95527000       2.07516000      -0.66998546       0.29895329      -0.85264321
O        0.68488000       2.34239000       2.78427000      -0.11332069      -1.79946904       0.12458498
Zn       5.59922000       1.38448000       0.43169000       1.34199499       0.18506752       1.19251996
Zn       4.44384000       3.87331000       1.29105000      -0.32145156       0.35320746       1.62712051
Zn       7.35241000       3.37492000       2.46658000      -1.38314896      -1.35663358       0.50619238
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.33236137 magmom=10.0004306 free_energy=-80.3323821 stress="-0.03636966033177059 0.0084337503959164 0.008869089415937632 0.0084337503959164 -0.02846655090824304 0.015048345823421967 0.008869089415937632 0.015048345823421967 -0.017261453962666637" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.02305000       1.23606000       1.13026000       1.12622707       1.22912227      -1.74298799
Cr       1.01827000       3.93123000       1.78245000       0.90818048      -0.90342355       0.71848927
Cr       2.68112000       1.46534000       2.59014000      -1.42682011      -1.05802279       0.40388786
O        5.62382000       4.13796000       2.87828000      -1.35599254       0.26274657       0.19274700
O        1.99682000       0.36739000       0.99133000      -0.26827550       2.37856569      -0.78491451
O        7.27682000       2.41289000       0.88229000       0.18778014      -1.10027757       0.23137076
O        2.74623000       2.96164000       1.39682000       1.28412042       0.72395996      -0.98558624
O        8.88361000      -0.14940000       2.38776000      -1.91710204      -2.03270807       0.84780173
O        4.39477000       0.95407000       1.99223000       1.83558565       0.03361013      -0.12329033
O        0.77601000       2.13273000       2.75616000      -0.94794349       0.08824688       0.32640103
Zn       5.61190000       1.51244000       0.41595000      -0.29369844      -1.15739021       0.04864837
Zn       4.42640000       3.87522000       1.22244000      -0.14340263       1.07367316       0.87962868
Zn       7.28169000       3.36226000       2.58247000       1.01134100       0.46189753      -0.01219564
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.15121141 magmom=9.9988441 free_energy=-80.15121197 stress="-0.04149481278587385 -0.011375885563040667 -0.02026195232694785 -0.011375885563040667 -0.01574751117476798 0.010512650266728946 -0.02026195232694785 0.010512650266728946 -0.013958488084062299" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.03918000       1.22769000       1.16254000      -1.01834576      -1.73263924      -2.14404450
Cr       1.09361000       3.86991000       1.80647000       0.27871145       0.39062531       0.57938641
Cr       2.64742000       1.46377000       2.53489000       1.57090210      -1.51228739      -0.15571100
O        5.47425000       4.14456000       2.70366000       0.68381806      -0.15620973       1.65507737
O        2.10352000       0.29591000       0.81842000      -1.19893457       1.95544850       0.43219923
O        7.16516000       2.41310000       0.98581000       2.01103989      -0.83579832       0.19059989
O        2.79516000       2.99821000       1.35466000      -0.21552135      -0.64144456      -0.91570828
O        8.82950000      -0.34203000       2.36138000      -0.28744797       0.54539276       0.49136776
O        4.47733000       1.01077000       1.89934000      -0.21267993       0.41461035       0.81652872
O        0.74866000       1.99148000       2.77773000      -0.21962171       1.39578621       0.21483066
Zn       5.61249000       1.58122000       0.40620000      -1.07578408      -1.57274224      -0.78090522
Zn       4.40552000       3.93642000       1.20187000      -0.10436115       1.32726205      -0.45702596
Zn       7.24496000       3.36364000       2.70587000      -0.21177498       0.42199630       0.07340491
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.41746853 magmom=9.9999967 free_energy=-80.41746957 stress="-0.042296867424118645 0.0061688407143682625 0.0006998370875241772 0.0061688407143682625 -0.0017881983938633692 0.011125363713708236 0.0006998370875241772 0.011125363713708236 -0.017582902386837778" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.04601000       1.14759000       1.06430000      -0.31222214       0.01839694      -0.33934563
Cr       1.20080000       3.83628000       1.87020000      -1.05660603       0.91702774      -0.29024243
Cr       2.69407000       1.38686000       2.45207000      -1.81134453       1.28430170       0.01080951
O        5.39127000       4.16343000       2.81438000       1.89119886       0.38592328      -1.17035288
O        1.95464000       0.49801000       0.73927000       0.36660638      -0.95012116       1.08151052
O        7.41184000       2.19529000       1.12867000      -2.05209768       0.36153706      -0.23698868
O        2.75900000       2.93416000       1.16176000       1.87432184       0.35543539       0.08170100
O        8.46311000       4.70585000       2.40919000       0.31729099       1.54879151      -0.22745370
O        4.49130000       1.16808000       1.95766000       0.57641347      -0.45909176      -0.65067518
O        0.70511000       2.11099000       2.78651000       0.25393320      -0.99358285      -0.87403339
Zn       5.57302000       1.57125000       0.36378000       1.67562170      -0.46257904       0.82250883
Zn       4.37076000       4.07463000       1.17444000      -1.87534059      -0.76601353       1.95795919
Zn       7.20396000       3.36710000       2.84764000       0.15222453      -1.24002529      -0.16539717
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.1972305 magmom=10.0000175 free_energy=-80.19723148 stress="-0.0473198027394409 0.015484429399308336 -0.013770005424860086 0.015484429399308336 -0.008647367886994948 -0.013422466381554131 -0.013770005424860086 -0.013422466381554131 -0.010406423170545867" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.01328000       1.07906000       0.95459000       0.16264759       2.34619430       1.04248454
Cr       1.25035000       3.84695000       1.91168000      -0.04592366       0.79087309      -1.30289761
Cr       2.66728000       1.38114000       2.37302000      -1.07444663       1.81717690       0.87320290
O        5.60170000       4.24291000       2.81016000      -1.47109441       0.01653287      -0.01719578
O        1.87813000       0.50890000       0.83624000       1.60510800      -1.02578660      -0.73420061
O        7.35410000       2.04081000       1.21366000      -1.26202506       1.28033001      -0.27189144
O        2.88710000       2.93422000       1.05063000      -0.32686235       0.43040963       0.58590265
O        8.96893000      -0.34790000       2.34396000      -1.85135485      -1.57749384      -0.62579176
O        4.50312000       1.23438000       1.93520000       0.49594554      -1.39703758      -0.11651369
O        0.74021000       2.13507000       2.62225000      -0.33861829      -1.62220055       0.32351854
Zn       5.61193000       1.53419000       0.35647000       1.26401951      -0.23249879       0.25964970
Zn       4.27051000       4.18494000       1.21875000       0.97377842       0.44945070       0.55972561
Zn       7.17757000       3.30646000       2.97089000       1.86882619      -1.27595014      -0.57599305
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.65845785 magmom=9.9991063 free_energy=-80.65845785 stress="-0.014200930405936929 -0.0014788259042357885 -0.016869150447660807 -0.0014788259042357885 -0.025648179468179644 -0.010632901359834896 -0.016869150447660807 -0.010632901359834896 0.002821792916777531" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.01818000       1.12082000       0.90273000      -0.03053857      -0.48773269      -0.54725566
Cr       1.26780000       3.88602000       1.88447000      -0.99037136      -0.19036075      -0.29073925
Cr       2.61309000       1.47620000       2.33686000       1.97305455      -0.65899258       0.48409018
O        5.59849000       4.28621000       2.76944000       0.00605561      -1.46879452       0.59880669
O        2.03072000       0.32602000       0.83274000      -0.44039514       1.52106652      -1.02572377
O        7.18655000       2.14128000       1.24990000       1.98855829       0.23331651       0.05369518
O        2.86148000       2.98064000       1.09213000      -0.03869454      -0.05981424      -0.19566733
O        8.50682000       4.73400000       2.20797000      -0.90394732       0.04313196       0.52435943
O        4.49312000       1.05524000       1.90338000      -0.58869614       0.07297736       0.51396034
O        0.74088000       1.99282000       2.46788000      -0.93533579       0.43596599       1.14358896
Zn       5.70008000       1.48522000       0.36029000      -1.08234691      -0.52070074      -0.61014714
Zn       4.22147000       4.30427000       1.29994000       1.09329307       0.17789443      -0.01070965
Zn       7.14103000       3.70359000       0.03046000      -0.05063576       0.90204274      -0.63825797
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.30952946 magmom=9.9996216 free_energy=-80.30953945 stress="-0.01621114401671339 0.02612840110542699 0.0027118827435083244 0.02612840110542699 -0.03217462231739489 0.007565235544348296 0.0027118827435083244 0.007565235544348296 0.003432226590133502" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.05438000       1.14519000       0.83848000       0.67186996      -1.45401727      -0.21757420
Cr       1.21236000       3.93151000       1.82840000      -1.69981554      -0.21103933       0.02495444
Cr       2.65789000       1.54316000       2.32781000      -2.07104312      -1.36410371       1.02733335
O        5.54643000       4.06782000       2.85955000       0.02878912       0.10952290       0.42045194
O        2.05939000       0.32064000       0.68162000      -0.65563532       1.68114551       0.09719258
O        7.37020000       2.21590000       1.26805000      -1.25078946      -1.77412822      -0.48196961
O        2.75402000       3.00618000       1.13616000       1.82160109       0.61120817      -0.89336402
O        8.34802000       4.63292000       2.14737000       0.16238795       1.35718021       0.37541984
O        4.36232000       0.95710000       2.00244000       2.66888529       1.21318729       0.24303999
O        0.64550000       1.95552000       2.47787000       0.48641430       0.69475202       0.32519076
Zn       5.74610000       1.41453000       0.34065000      -0.12439595      -0.27385878       0.34359298
Zn       4.23590000       4.41042000       1.37318000      -0.18102353      -2.39073087      -0.45220257
Zn       7.19911000       3.64743000       0.06758000       0.14275522       1.80088208      -0.81206548
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.74419118 magmom=9.9998614 free_energy=-80.74419118 stress="-0.024369407750129617 0.013220141415759699 -0.005768905843467418 0.013220141415759699 0.013081123914749863 0.006524590594001009 -0.005768905843467418 0.006524590594001009 0.008374298947952793" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.05389000       1.09888000       0.76017000       1.23390089       0.84608684       0.85864024
Cr       1.06139000       3.97703000       1.75279000       1.05469423      -0.83873883      -0.85001785
Cr       2.63165000       1.55143000       2.36285000       0.13470932       0.67305126       0.08033497
O        5.52372000       3.82822000       3.03068000       0.69511133       0.93777473      -0.92106665
O        1.89243000       0.51966000       0.54902000       0.46798949      -0.07476934       1.03070006
O        7.37482000       1.95674000       1.18723000      -1.31623281       1.26074866       0.02156884
O        2.83323000       3.12256000       1.11154000      -0.68499190      -0.48302856       0.19543872
O        8.31920000       4.77026000       2.14874000      -0.48343141      -0.33192961      -0.30473490
O        4.56109000       1.13380000       2.15082000      -1.17069314      -0.63528983      -1.49040049
O        0.64380000       2.07635000       2.52644000       0.05823187       0.03771881      -0.50091540
Zn       5.79123000       1.32136000       0.34189000       0.53163461      -0.19066437       1.19280092
Zn       4.24900000       4.40439000       1.44045000      -0.19075850      -0.92944370       1.18352420
Zn       7.26614000       3.67915000       0.06146000      -0.33016399      -0.27151606      -0.49587267
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.39494251 magmom=9.9996112 free_energy=-80.39494251 stress="-0.0429206257145754 0.007411430728574017 -0.0005627156134320744 0.007411430728574017 0.0026823641627313904 0.008697462913322272 -0.0005627156134320744 0.008697462913322272 0.007208588865959815" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.01988000       1.11223000       0.73592000      -0.92204976       2.66654904       0.67957860
Cr       0.96034000       3.97988000       1.62783000       1.88022824       0.25530588      -0.89515001
Cr       2.60651000       1.60387000       2.40561000       0.52441228       0.51739322      -0.47352654
O        5.50855000       4.30518000       0.02821000      -0.67090086       1.08542522      -0.04349222
O        1.80395000       0.63869000       0.59655000       1.95192902      -0.96184499       0.62639914
O        7.31521000       1.90904000       1.13085000       1.03827011       2.05389492       0.50109250
O        2.73355000       3.15935000       1.15173000       0.63344222      -0.04349798      -0.15158673
O        8.69522000      -0.30356000       2.07210000      -0.96095992      -0.91973914       0.08913625
O        4.57562000       1.20018000       2.04998000      -0.74632738      -1.35770835       0.00923722
O        0.67636000       2.24164000       2.45938000      -1.03378036      -1.53077077       0.50159460
Zn       5.83100000       1.20717000       0.38391000      -1.60739885      -0.07719185      -0.50324101
Zn       4.25684000       4.33666000       1.56369000       0.29549125      -0.75155109       0.15322085
Zn       7.32065000       3.70385000       0.02653000      -0.38235598      -0.93626411      -0.49326265
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.4503176 magmom=9.9998359 free_energy=-80.4503176 stress="-0.015472407840792282 0.016919093830282412 0.004667249242637308 0.016919093830282412 -0.037964842165546096 0.010951214205858923 0.004667249242637308 0.010951214205858923 0.00036863899543427913" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.02366000       1.25425000       0.75981000       0.92474948      -0.70436813      -0.16616847
Cr       0.95703000       3.98319000       1.46032000       0.16164390       0.94363982       0.55095103
Cr       2.61867000       1.68309000       2.42139000      -0.46683701      -1.99545797      -0.23836510
O        5.49748000       4.47421000       0.02338000       0.36877335      -1.40745983       0.54866817
O        1.98899000       0.57998000       0.77051000      -0.80641782       1.03455954      -0.54208396
O        7.43542000       2.23667000       1.16666000      -2.20886549      -1.10157132      -0.30384269
O        2.66556000       3.16549000       1.18636000       2.23307298       0.19585346      -0.62634809
O        8.28768000       4.85506000       1.98508000      -0.32169466       0.58946041       0.59013727
O        4.38178000       1.01879000       1.90844000       1.39646257       0.08007438       0.79379476
O        0.59141000       2.23564000       2.42787000       0.36297665      -0.67221891       0.64890809
Zn       5.80102000       1.09751000       0.41773000      -0.07815588       2.70736973       0.68664419
Zn       4.27177000       4.22549000       1.70309000      -0.90040130      -0.70486434      -1.10039979
Zn       7.44283000       3.18326000       2.98209000      -0.66530677       1.03498317      -0.84189543
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.81207507 magmom=9.9983881 free_energy=-80.81207507 stress="0.0026600250837963044 -0.01608227303125556 -0.006243601111221508 -0.01608227303125556 -0.03350197107682075 -0.0023343704254856147 -0.006243601111221508 -0.0023343704254856147 -0.008181511033068746" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.00667000       1.34184000       0.78527000      -1.10509478      -1.77419263       0.16072553
Cr       0.98658000       4.03824000       1.34614000       0.54544193      -0.22307115       1.07576110
Cr       2.62912000       1.65011000       2.40461000       0.72723794      -1.23749743       0.00845702
O        5.51962000       4.40337000       0.12447000      -0.32031571       0.01315170       0.32241889
O        1.98467000       0.64067000       0.85290000      -0.85652222       0.88178552      -1.47991265
O        7.22542000       2.27547000       1.13017000       0.83094854      -1.24815913      -0.48322742
O        2.82486000       3.16757000       1.12103000      -1.16739082      -0.72607781      -0.37563338
O        8.67285000      -0.26142000       1.95882000       0.24849484       0.08874187       0.64596786
O        4.38714000       0.89359000       1.97454000       0.71297583       0.47790251       0.88099400
O        0.61054000       2.17138000       2.49085000       0.43966382       1.51007387      -0.25362621
Zn       5.76767000       1.12708000       0.47662000      -0.52236623       0.96756449       0.19578528
Zn       4.26057000       4.09660000       1.77704000       1.35883780       0.36210333      -0.25635159
Zn       7.43945000       3.21807000       2.88578000      -0.89191094       0.90767487      -0.44135843
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.98927497 magmom=9.9999668 free_energy=-80.98927497 stress="-0.037210823804326484 0.002827220221037943 -0.006285161304483316 0.002827220221037943 -0.006749252435477806 -0.006811989126735858 -0.006285161304483316 -0.006811989126735858 -0.007679381861068786" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.05053000       1.34203000       0.81663000       0.43200635       0.21349897      -0.47490892
Cr       1.05118000       4.09992000       1.30103000       0.37472958      -0.86516598       1.03964297
Cr       2.67394000       1.54020000       2.36701000      -1.48530819       0.68152823      -0.21986097
O        5.48868000       4.28835000       0.28805000       0.07518577       0.60413971      -0.38099369
O        1.80520000       0.77315000       0.72158000       1.55687660      -0.94609693      -0.54378740
O        7.23627000       2.07467000       1.03404000       0.69301778       1.70169984       0.39259489
O        2.76998000       3.06034000       1.01537000       1.52005729       0.83597444       0.79025653
O        8.81250000      -0.19643000       2.03132000      -1.02166641      -0.70828733       0.71583859
O        4.48019000       0.88569000       2.22072000      -0.13196368      -0.43776425      -0.90390935
O        0.71501000       2.34818000       2.52490000      -1.11992392      -0.17567254      -0.54256344
Zn       5.70035000       1.21369000       0.54554000      -0.68461213      -0.57042146       0.53226413
Zn       4.30160000       3.98130000       1.82549000       0.19758831       0.00021841      -0.06916505
Zn       7.39334000       3.29883000       2.76440000      -0.40598735      -0.33365111      -0.33540828
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.9932237 magmom=9.9985336 free_energy=-80.99322393 stress="-0.028074411713447968 0.004593655489945345 -0.004795459121207019 0.004593655489945345 0.0008586000770084386 0.005143592256317613 -0.004795459121207019 0.005143592256317613 -0.009219528382972145" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.05809000       1.32476000       0.82363000       1.35861031       0.14891718      -0.13951575
Cr       1.12933000       4.10559000       1.31851000      -0.09109510      -1.05113671       0.91058987
Cr       2.64950000       1.48448000       2.31880000      -0.90804968       1.95043967      -0.24084017
O        5.47907000       4.31965000       0.35217000       0.57815820       0.57310834      -0.53673453
O        1.86784000       0.68693000       0.56649000       0.49654834       0.23614771       0.76735942
O        7.33659000       2.19326000       1.00877000      -1.84361599       0.48976670      -0.20852331
O        2.85353000       3.06979000       1.03446000       0.47791619      -0.33904819      -0.15483166
O        8.84789000      -0.23521000       2.14489000      -0.82573494       0.55151187      -0.51716005
O        4.45533000       0.84175000       2.25666000       0.13925218      -0.22923996      -0.98791038
O        0.67145000       2.53067000       2.47862000      -0.24016721      -2.22535957      -0.11648201
Zn       5.62109000       1.26548000       0.63931000       0.74278946      -0.13319125       0.79436501
Zn       4.35424000       3.88388000       1.86946000       0.05994557       0.33153666       0.28502852
Zn       7.33338000       3.35567000       2.64406000       0.05544267      -0.30345243       0.14465505
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-81.03070633 magmom=9.9974941 free_energy=-81.03070633 stress="-8.843463208772345e-06 -0.013646208574110284 -0.0021341090149553633 -0.013646208574110284 -0.008996284681025351 0.0020127999985355923 -0.0021341090149553633 0.0020127999985355923 -0.014622317774367564" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.00485000       1.30405000       0.81537000      -0.84448287       0.76681062      -0.68661048
Cr       1.20420000       4.03585000       1.39500000      -0.67677150       0.07755896       0.68450094
Cr       2.58360000       1.53225000       2.25698000       0.73458505      -0.21164494       0.64206855
O        5.55866000       4.49235000       0.31936000      -0.48597669       0.27933232       0.49219277
O        2.01790000       0.57886000       0.59099000      -1.15206639       1.21215287      -0.04779029
O        7.17429000       2.37608000       0.91757000       1.10607400      -1.20248145      -0.66201954
O        2.92786000       3.04004000       1.03918000      -0.21114261      -0.00178683      -0.49975307
O        8.81381000      -0.16464000       2.12168000       0.11663378      -0.30691829      -0.28365027
O        4.34244000       0.78230000       2.09502000       0.37635758      -0.01347191       1.07765034
O        0.62334000       2.41060000       2.40260000       0.31496519      -1.50793616       0.43240068
Zn       5.58099000       1.30655000       0.77415000       0.11457530      -0.25852315      -1.03310339
Zn       4.41654000       3.80798000       1.92855000       0.17283578       1.09458149      -0.52297243
Zn       7.27480000       3.39784000       2.53206000       0.43441337       0.07232647       0.40708618
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.49804841 magmom=9.9985924 free_energy=-80.49804841 stress="-0.023928033808693062 0.01091682179912633 0.00474667189076986 0.01091682179912633 -0.022791339229358453 -0.011940258765258846 0.00474667189076986 -0.011940258765258846 -0.01558900815662183" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.00475000       1.30770000       0.75513000      -0.64925518      -0.72461787      -1.43627855
Cr       1.24473000       3.96121000       1.52655000      -1.55647035       1.42687434       0.38035863
Cr       2.57160000       1.56816000       2.22232000       0.16503872      -1.59631498       1.34983745
O        5.57370000       4.70846000       0.37156000       0.35387592      -1.80149760      -0.00599870
O        1.91428000       0.61438000       0.68061000      -0.26941037      -0.36279619      -1.14155648
O        7.22332000       2.33389000       0.69064000      -0.04304160       0.17017037       0.57233401
O        2.87616000       3.01678000       0.96974000       1.48440940       0.95013233       0.21993179
O        8.84495000      -0.15140000       2.00831000      -0.67001917      -1.97504735       0.66072416
O        4.24593000       0.75198000       2.13546000       1.68161144      -0.00856080       0.63480352
O        0.68264000       2.10857000       2.37505000      -0.10369420       2.37572493       0.55203202
Zn       5.54786000       1.34244000       0.87312000       0.02699782       0.44781245      -0.69018844
Zn       4.49163000       3.78629000       1.96568000      -0.88720878       1.06830898      -1.01067181
Zn       7.23389000       3.44406000       2.42920000       0.46716637       0.02981141      -0.08532762
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.4695407 magmom=10.0001345 free_energy=-80.46957236 stress="-0.04598048493755677 0.02096560604737043 0.01809970955981135 0.02096560604737043 0.0034408047392723512 -0.0022392363697134785 0.01809970955981135 -0.0022392363697134785 0.026668798555221064" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.06066000       1.26770000       0.60597000       0.01541212      -0.62175329       0.60225240
Cr       1.20354000       3.96819000       1.69788000       0.48301556       0.53073327      -1.01011773
Cr       2.60130000       1.50880000       2.25169000      -0.44591091       0.18206450       0.58748603
O        5.64567000       4.61204000       0.46457000      -0.13503353      -0.58758401      -0.24373259
O        1.73445000       0.56631000       0.64868000       2.22971002       0.10500646      -0.41519929
O        7.33380000       2.27631000       0.53235000      -1.86202596       0.37411326       0.65117791
O        2.95481000       3.13387000       0.98278000       0.20805230      -0.72166295       0.66043046
O        8.48734000       4.74796000       1.97201000      -0.40019264       2.40847208       0.14400033
O        4.35147000       0.76527000       2.37030000       1.02654711       0.02251869      -0.33055341
O        0.74856000       2.17988000       2.38482000      -0.71917541      -0.47470502      -0.17791746
Zn       5.52015000       1.40379000       0.94030000       0.87114860      -0.40089184      -0.69050972
Zn       4.53627000       3.82483000       1.95247000      -0.72902934       0.89205183      -0.02100197
Zn       7.20663000       3.48700000       2.30611000      -0.54251793      -1.70836297       0.24368505
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.15368575 magmom=10.0003611 free_energy=-80.15371588 stress="-0.028825142278595905 -0.003704574716011235 0.01682853679174096 -0.003704574716011235 -0.0005522468300393764 -0.006249335572629023 0.01682853679174096 -0.006249335572629023 -0.0014997504637161662" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.91389000       1.20898000       0.48976000       1.17176671       1.64967907       1.95117225
Cr       1.17461000       4.02162000       1.82558000       2.03272544      -0.37437756      -1.89134797
Cr       2.64144000       1.44953000       2.32343000       0.01498298       1.30811731       0.24374684
O        5.72238000       4.37608000       0.50564000      -0.24397196       0.81886485      -0.57167137
O        1.88096000       0.46960000       0.52960000       0.11670314       0.58405184       0.57881709
O        7.23225000       2.24443000       0.51059000       0.44028923      -0.27820799       0.34388425
O        2.96846000       3.11879000       1.16911000      -0.36331804      -0.62780424       0.30822533
O        8.50068000       4.83157000       1.94091000      -1.97826142       0.58035885      -0.72189227
O        4.53354000       0.81399000       2.51729000      -0.90626725      -0.22750325      -1.78765870
O        0.72484000       2.25145000       2.33415000      -0.63027971      -2.36402417       0.25205350
Zn       5.53955000       1.45606000       0.98490000       0.93856246      -0.67596887       0.55853041
Zn       4.54477000       3.91463000       1.93857000      -0.95922108       0.51396404       0.90068221
Zn       7.15183000       3.44764000       2.18168000       0.36628952      -0.90714987      -0.16454158
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.90768995 magmom=10.0001557 free_energy=-79.90794672 stress="-0.0270676636813898 -0.007526886008346877 0.03771831665464283 -0.007526886008346877 -0.039059993466108625 0.01494470453453767 0.03771831665464283 0.01494470453453767 -0.016332383215612083" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.89703000       1.23382000       0.47303000       1.93822321       0.22932206       1.12739299
Cr       1.23262000       4.04294000       1.85346000      -1.20882326      -0.94537898      -1.49113374
Cr       2.68349000       1.46086000       2.41790000      -1.57928533      -0.59953120       0.64100016
O        5.72715000       4.30724000       0.44001000      -0.72539403       0.44959161      -0.13923428
O        2.04314000       0.41044000       0.47744000      -0.43085742       0.03365706       1.46068798
O        7.26335000       2.15122000       0.54931000      -0.51302213       0.58222894      -0.30536947
O        2.85379000       3.00475000       1.42533000       1.69300713       1.82008058      -1.49925494
O        8.69870000      -0.16542000       1.79691000      -0.21469102      -2.49248275       0.55620480
O        4.50483000       0.83322000       2.36696000       0.57851090      -0.43291018       0.70018806
O        0.65939000       2.04269000       2.27047000       0.35469917       1.25703171      -0.32228169
Zn       5.60171000       1.46868000       1.03685000       0.04191317      -0.67594425      -1.30336367
Zn       4.50258000       4.03045000       1.96774000      -0.99084812      -0.04459488       0.13505934
Zn       7.10944000       3.35650000       2.05862000       1.05656773       0.81893027       0.44010446
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.83305711 magmom=10.0006149 free_energy=-79.83306924 stress="-0.0403268510045656 -0.011447591446467325 0.021639515500287598 -0.011447591446467325 -0.027399143627548805 -0.0028299814584337247 0.021639515500287598 -0.0028299814584337247 0.0037834261849191506" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.06668000       1.26207000       0.51920000       0.35701352      -2.67500338      -0.43851951
Cr       1.24337000       4.00917000       1.80486000      -1.84656948      -0.43066014      -0.23256776
Cr       2.66113000       1.46968000       2.54357000      -0.07904702       0.40923378      -0.52330843
O        5.60963000       4.34523000       0.35040000       0.52610700      -0.22088288       0.38298420
O        2.03846000       0.29342000       0.57303000      -0.58269405       1.41877440      -0.25801886
O        7.32222000       2.12259000       0.50049000      -0.78961975       0.46721459      -0.67273248
O        2.91451000       3.12797000       1.49129000       0.24025287      -1.20430631      -0.83778382
O        8.22775000       4.83468000       1.75933000       1.96692130       1.01522447       0.81694377
O        4.47302000       0.81895000       2.34017000       0.61436729       1.06764401       0.80007206
O        0.67075000       2.04518000       2.16131000       0.38213282       0.71260112       1.08594766
Zn       5.66433000       1.43823000       1.02335000      -0.56006387      -0.98867725      -1.10227953
Zn       4.41055000       4.14323000       2.00659000       0.10442915      -0.72142880      -0.48744663
Zn       7.11364000       3.30689000       1.96469000      -0.33322977       1.15026639       1.46670931
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.13244245 magmom=9.9996495 free_energy=-80.13246706 stress="-0.05488294652314528 -0.001973779712514452 0.018405229577795123 -0.001973779712514452 -0.013806246978535365 0.0031293333424729 0.018405229577795123 0.0031293333424729 0.01731194383934428" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.05445000       1.16174000       0.57500000      -1.26250854       0.22588357      -0.07707117
Cr       1.16453000       3.94243000       1.72208000       1.48859302       0.25300202      -0.55661939
Cr       2.63409000       1.50909000       2.66333000       0.67027450       0.77056169      -1.29537232
O        5.57234000       4.36851000       0.33649000       0.45181055       0.38006847       0.48720128
O        1.86360000       0.36322000       0.60967000       1.23728582       1.21797317      -0.28730797
O        7.32622000       2.16364000       0.29644000       0.17707544       0.06104047       0.66458247
O        2.93012000       3.07173000       1.39388000       0.07961874      -0.39149538      -0.15930656
O        8.53417000       4.77826000       1.91107000      -2.49480746       0.75557635       0.34618366
O        4.49871000       1.01467000       2.50459000       0.50075075      -0.59170328      -0.73548281
O        0.75548000       2.17052000       2.20881000      -0.95028610      -2.27750643       1.49110452
Zn       5.71006000       1.34320000       0.93763000      -0.07135928      -0.49577760      -0.02333495
Zn       4.30098000       4.24435000       2.02858000       0.16867314      -0.50618167      -0.47568746
Zn       7.11048000       3.31849000       1.93386000       0.00487942       0.59855861       0.62111070
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.75816241 magmom=9.9991258 free_energy=-79.7582755 stress="-0.04268973756204744 0.009453613904587566 0.017304030123817923 0.009453613904587566 -0.018375859476278785 -0.003400379464580938 0.017304030123817923 -0.003400379464580938 -0.00734457422311177" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.07472000       1.08593000       0.63496000      -1.36876628       2.05964480       1.40611832
Cr       1.14585000       3.87612000       1.62615000       0.03877359       0.39220403      -0.04176039
Cr       2.66159000       1.58611000       2.69344000      -0.14145787      -1.14791535      -2.55430796
O        5.61755000       4.45331000       0.42356000      -0.53807562      -0.08116784      -0.00420267
O        1.90298000       0.53591000       0.58358000       1.54150390      -1.50938765       1.15315341
O        7.38930000       2.20148000       0.22287000      -1.04498930       0.09368964       1.47078037
O        2.86285000       2.95029000       1.30733000       1.44738638       2.28605045       1.16438180
O        8.55790000       4.84530000       2.07196000      -2.04289039      -1.43924344      -1.39848470
O        4.53506000       1.14399000       2.52854000       0.36411125      -1.19055766      -1.23613690
O        0.74354000       2.05606000       2.46572000       0.25854232       0.57596038      -0.24273241
Zn       5.75426000       1.22822000       0.85352000       0.94794105       0.71494773       0.41308299
Zn       4.21288000       4.31274000       2.02595000       0.32517946      -0.76354176      -0.34100824
Zn       7.09979000       3.35424000       1.94142000       0.21274149       0.00931667       0.21111638
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.3926363 magmom=10.000108 free_energy=-80.3926363 stress="-0.01989596012459802 -0.02149914331717104 0.017045588492212257 -0.02149914331717104 -0.03242506130445216 -0.0013308833947004504 0.017045588492212257 -0.0013308833947004504 0.02981394202104188" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.00532000       1.12031000       0.74012000      -0.06094613      -0.15008647      -0.17200262
Cr       1.14190000       3.84344000       1.54935000      -1.37670377       1.23195394       0.74103995
Cr       2.71531000       1.60091000       2.59789000       0.54632946      -1.50383105      -0.55026303
O        5.57631000       4.47804000       0.49079000       0.00185895      -1.17774199      -0.74849017
O        2.15350000       0.43607000       0.74023000      -0.94113308       1.09570991       0.43844828
O        7.33787000       2.22932000       0.44850000       0.74194514      -0.25217604       0.10659654
O        2.92101000       3.14400000       1.37065000      -0.09082063      -1.61102077      -0.83171622
O        8.32299000       4.76250000       2.01019000       1.77797209       1.40675098       0.35673471
O        4.55850000       1.06479000       2.32324000       0.38019941       0.08955479       0.32103504
O        0.79663000       2.06842000       2.63404000      -0.20759717       0.33177833      -0.91885667
Zn       5.83380000       1.16536000       0.79930000      -0.51769709       0.99245747      -0.07459378
Zn       4.15918000       4.33643000       2.00922000       1.25619201      -0.17190875       0.32123500
Zn       7.08393000       3.38108000       1.96448000      -1.50959922      -0.28144034       1.01083297
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.25301193 magmom=9.9990025 free_energy=-80.25303568 stress="-0.036863105767021814 0.0035717028483055998 0.0195585495651242 0.0035717028483055998 -0.04285848671647275 -0.0008699849017295061 0.0195585495651242 -0.0008699849017295061 -0.0002574285098443499" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.96512000       1.17379000       0.83428000       3.53370813       0.59629872      -0.95986376
Cr       1.07963000       3.88220000       1.51773000       0.39815193      -0.01372139       0.42499318
Cr       2.78830000       1.53210000       2.46574000      -1.54774367       0.00807087       1.58385405
O        5.53343000       4.30025000       0.39996000       0.33799354       0.51749290      -0.30761489
O        2.19716000       0.44799000       0.98874000      -0.44678939       0.98054672      -1.67525057
O        7.42900000       2.18650000       0.69069000      -1.08648870       0.52156967      -0.56221144
O        2.86773000       3.08043000       1.31065000       1.27982137      -0.02501028      -0.61565060
O        8.44318000       4.86354000       1.97752000      -1.30873366      -0.90138702       1.43947057
O        4.62062000       1.02488000       2.19488000       1.16821075       0.23607390       0.84166008
O        0.86176000       2.19854000       2.64056000      -1.03582425      -1.03364074      -0.17502958
Zn       5.88763000       1.15382000       0.74364000      -0.78547416      -0.05015263      -0.63021099
Zn       4.16560000       4.33281000       2.00579000      -0.32334465      -1.79662718      -0.34858537
Zn       7.00555000       3.40582000       2.04317000      -0.18348724       0.96048646       0.98443932
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.55025637 magmom=9.999982 free_energy=-80.55025638 stress="-0.019476555577511025 -0.0002808644341441635 0.012200628954527807 -0.0002808644341441635 -0.0074962778036312735 -0.012200327096421954 0.012200628954527807 -0.012200327096421954 -0.026607752339260698" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.02034000       1.22597000       0.85165000       1.42044033       0.40092711       0.11032693
Cr       1.04587000       3.92672000       1.50955000       1.09423213      -0.67525516       0.26438787
Cr       2.79403000       1.46907000       2.41790000      -0.63732054       1.02721398       1.55608647
O        5.48702000       4.22368000       0.29311000      -1.39661894       1.20620627       1.58077097
O        2.08340000       0.55106000       0.93733000      -0.28725763      -0.45876938      -2.04766460
O        7.42880000       2.20162000       0.81985000      -0.29892439       0.33552250       0.02578018
O        2.90384000       2.95626000       1.14567000       0.73563106       1.41901521       0.65248783
O        8.84696000      -0.29113000       2.14516000      -1.26519287      -0.00814099       0.21875606
O        4.77755000       1.05525000       2.25649000      -1.23711986      -0.84907177      -0.37559527
O        0.79932000       2.23193000       2.61062000      -0.03316276      -1.11262623      -0.41818566
Zn       5.90222000       1.14343000       0.65581000       0.03187524       0.04064071       0.25357317
Zn       4.17295000       4.24375000       1.98791000      -0.42795401      -0.91329862      -0.80464934
Zn       6.92316000       3.46790000       2.16652000       2.30137224      -0.41236365      -1.01607461
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.4163331 magmom=9.9990688 free_energy=-80.4163331 stress="-0.012959316201750934 -0.010499317523183274 -0.011215168900060385 -0.010499317523183274 -0.019389246064824367 -0.020142088525724668 -0.011215168900060385 -0.020142088525724668 -0.024192353824665173" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.18870000       1.30243000       0.87457000      -3.83743001      -0.88121581      -0.43691486
Cr       1.07365000       3.93820000       1.52362000       0.04665977       0.09152882       0.52199169
Cr       2.76711000       1.47110000       2.44713000      -0.00271190       0.64944067      -1.09277443
O        5.28066000       4.37288000       0.42530000       1.97590569      -0.20813705      -1.20335618
O        1.91268000       0.52336000       0.57674000       1.76284534      -0.34267817       1.05684340
O        7.40034000       2.27213000       0.93369000       0.18823203      -0.34243423      -0.37044849
O        2.95796000       3.02167000       1.08095000      -1.64809724      -0.84350312       0.27700817
O        8.76091000      -0.28974000       2.33144000       0.29464532       0.20782887      -1.15442043
O        4.64811000       0.96912000       2.25624000      -0.69535864      -0.24234775      -0.48370957
O        0.77826000       2.15433000       2.50596000       1.18291456       0.57854351       0.48483423
Zn       5.91665000       1.13731000       0.57800000      -0.00610056       0.94406593       0.76828922
Zn       4.15815000       4.10397000       1.93688000       0.14789773       0.66573110       0.89850874
Zn       6.93283000       3.51899000       2.26666000       0.59059790      -0.27682277       0.73414850
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.138188 magmom=9.998391 free_energy=-80.13864856 stress="-0.05470101806643464 0.017810862060732926 0.008131124696785988 0.017810862060732926 -0.025609839013574005 -0.010125168036654952 0.008131124696785988 -0.010125168036654952 -0.011730772304376394" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.14703000       1.32366000       0.86448000      -0.73830162      -1.33932881      -0.84414046
Cr       1.11159000       3.95862000       1.57936000      -0.93407547       1.02447572       0.39679149
Cr       2.73470000       1.51373000       2.42121000      -1.33422769      -0.93647455      -0.59480900
O        5.40787000       4.46386000       0.37839000      -0.45523287      -0.92489380       0.03984534
O        1.96254000       0.40823000       0.44966000       0.19427723       0.79926614       1.25809045
O        7.44776000       2.26563000       0.97139000      -0.85964603       0.37472456      -0.05628568
O        2.71619000       2.97755000       1.10467000       2.72507622       0.67567981      -0.03349073
O        8.79093000      -0.23642000       2.25629000      -0.44236371       0.16701422      -0.78944904
O        4.40563000       0.83156000       2.13867000       3.10217926      -0.35752891      -0.02640010
O        0.92409000       2.17774000       2.45636000      -2.06166512      -0.37860474       1.01931419
Zn       5.92565000       1.18247000       0.54792000      -1.01902089       1.06086736       0.32535973
Zn       4.14156000       3.99920000       1.91855000      -0.01298339       0.62115482      -0.14707637
Zn       6.98969000       3.54477000       2.38621000       1.83598408      -0.78635183      -0.54774982
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.5323291 magmom=9.9999765 free_energy=-80.53232916 stress="-0.02036929639112108 -0.006574353671906982 0.007777309597601139 -0.006574353671906982 -0.019604858510740293 0.015502600548245375 0.007777309597601139 0.015502600548245375 -0.00333785723781796" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.00844000       1.27417000       0.79695000       1.07650155       1.22363986      -0.85500814
Cr       1.11855000       4.02966000       1.68133000       0.09700694      -1.15746709      -0.07854082
Cr       2.66926000       1.51352000       2.35470000       0.43234708      -1.81124145       0.03673844
O        5.47451000       4.38351000       0.31710000      -0.64833974      -0.12000669       0.06609440
O        2.02253000       0.33898000       0.54445000      -0.19388248       2.19166489       0.14090370
O        7.42269000       2.29188000       0.97622000      -0.53829514       0.21510516      -0.26353023
O        2.76797000       3.00689000       1.13100000       0.21059906      -0.34934100      -0.64202286
O        8.83774000      -0.15679000       1.99798000      -1.46115876      -1.38263266       1.57611825
O        4.56634000       0.71985000       2.03802000      -0.39469039       1.58072982       0.74175745
O        0.75322000       2.20971000       2.54914000      -0.13474690      -0.44339940      -0.54114993
Zn       5.87474000       1.28448000       0.53477000      -1.43199761      -0.62690758      -0.03674184
Zn       4.13973000       3.92442000       1.90545000       2.09039109       1.36380357       0.33874157
Zn       7.15265000       3.52360000       2.48729000       0.89626531      -0.68394742      -0.48335999
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.93554588 magmom=9.9998641 free_energy=-80.93554588 stress="0.001071978568219537 -0.02032917854820317 -0.005336280038670753 -0.02032917854820317 -0.0033905602662505164 0.006207669723100731 -0.005336280038670753 0.006207669723100731 -0.009282017773155612" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.95471000       1.28985000       0.71268000       0.83986706       0.45139575       0.71723087
Cr       1.12827000       4.05220000       1.77293000       0.59458815      -1.51576958      -1.01908553
Cr       2.64812000       1.43941000       2.29129000       0.56442451       0.89336690       0.90518799
O        5.41175000       4.28237000       0.28983000       0.86657480       0.41424914      -0.03155868
O        1.97591000       0.52735000       0.67959000      -0.48151250      -0.11604943      -0.45010422
O        7.35725000       2.32328000       0.91805000      -0.56544932      -0.17957728      -0.35165814
O        2.81043000       2.96161000       1.07188000      -0.30313438       0.45937630       0.22794374
O        8.74910000      -0.25834000       1.96051000      -0.11687782       0.78742070       0.67299819
O        4.61903000       0.89660000       2.07727000      -1.51332439       0.01157421       0.01118579
O        0.55662000       2.20073000       2.51341000       1.14260078      -0.06741934      -1.10049050
Zn       5.75610000       1.35772000       0.52353000      -0.36590919      -0.48584719       0.30471047
Zn       4.23525000       3.91868000       1.90702000       0.93977124       0.66084964      -0.56557517
Zn       7.35376000       3.45887000       2.56175000      -1.60161895      -1.31356982       0.67921520
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.84675713 magmom=9.9994092 free_energy=-80.84675713 stress="-0.039244914027396105 -0.000743524824001726 0.003075742197223803 -0.000743524824001726 -0.007901313984770886 -0.00921298221330281 0.003075742197223803 -0.00921298221330281 -0.015195753891255383" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.92091000       1.33403000       0.66844000       1.47186866      -0.51630868       0.55451169
Cr       1.15792000       3.99721000       1.78463000      -0.20602881       0.65009682      -0.99651991
Cr       2.65110000       1.43427000       2.28487000      -2.96424729       1.79264913       1.17082989
O        5.50282000       4.29338000       0.27222000      -0.17719573       1.01978199       0.35384750
O        1.83500000       0.60421000       0.71377000       0.52123980      -1.03351562      -0.96455623
O        7.26567000       2.29015000       0.81409000      -0.15993292      -0.05693723       0.50812128
O        2.73625000       2.98649000       1.08713000       1.57522489       0.91356764       0.08285772
O        8.73936000      -0.24014000       2.05404000      -0.41231978      -0.13525259      -0.33046441
O        4.42189000       1.05858000       2.12150000       2.40800888      -1.30940117      -0.50106507
O        0.59822000       2.19169000       2.29719000      -0.34820173      -0.46609152       1.14404749
Zn       5.63625000       1.38760000       0.52758000      -0.43822488      -0.57893043       0.28459290
Zn       4.35836000       3.95045000       1.88451000      -0.38648783      -0.11869529      -1.02745781
Zn       7.44462000       3.34855000       2.64804000      -0.88370326      -0.16096304      -0.27874504
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-81.04115012 magmom=10.0014878 free_energy=-81.04115012 stress="-0.0226702609864971 -0.0015253408009285067 0.003150673299351642 -0.0015253408009285067 -0.008977702135497296 0.00164855513163159 0.003150673299351642 0.00164855513163159 -0.02638352228538523" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.96193000       1.33875000       0.66592000      -0.02920135      -1.87259298       0.10845794
Cr       1.16675000       3.97636000       1.72989000      -0.70446566       1.76973281      -0.47443433
Cr       2.54200000       1.53057000       2.33225000       1.38463847      -0.26912226      -0.21027644
O        5.57431000       4.51187000       0.31180000       0.08045437      -0.10212720      -0.63951800
O        1.79426000       0.46702000       0.59355000       0.98324156       1.37896086       0.11304101
O        7.22938000       2.21324000       0.82810000       0.36696309       0.18545005       0.79622051
O        2.85613000       3.15348000       1.17431000      -0.18403097      -1.24313647      -0.51339978
O        8.75766000      -0.22241000       2.07125000      -0.54503692      -0.95269843      -0.52629668
O        4.44761000       0.99675000       2.08016000      -1.28220945      -0.16874655       0.29362726
O        0.63987000       2.16604000       2.26231000      -0.28504002       0.12489508       1.53189011
Zn       5.51423000       1.38139000       0.54844000       0.86583633      -0.28009958       0.04679915
Zn       4.45545000       3.97887000       1.81440000       0.42912331       0.31219932       0.13262656
Zn       7.46772000       3.23772000       2.71456000      -1.08027277       1.11728535      -0.65873730
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.98597627 magmom=9.9994181 free_energy=-80.9859763 stress="-0.013346351258903605 0.017729197156688407 0.006293895060686183 0.017729197156688407 -0.01038222282989888 0.02286335663274709 0.006293895060686183 0.02286335663274709 -0.0022874975844860363" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.03833000       1.21730000       0.66884000      -0.39051479      -0.71920568       0.52729761
Cr       1.14082000       4.06520000       1.63900000       0.32392061      -0.42305041      -0.17276442
Cr       2.50347000       1.63242000       2.37299000       1.45456494      -1.28388484       0.21892967
O        5.66817000       4.71371000       0.22960000       0.01060083      -1.45117502      -0.20579983
O        1.89406000       0.47264000       0.46565000      -0.45808882       1.37191113       0.86642300
O        7.30298000       2.13721000       1.01447000      -1.09091997       0.31050136      -0.26586065
O        2.87611000       3.13380000       1.22961000       0.31816146       0.17227817      -0.81948518
O        8.38733000       4.81522000       1.99821000      -0.25934469       0.76063484       0.14310422
O        4.25834000       0.88752000       2.09179000       0.98554090       0.11545187       0.16096059
O        0.63237000       2.20337000       2.46483000      -0.56931102       0.07829913      -0.39655848
Zn       5.42152000       1.36282000       0.57726000       0.79483892       0.70306369       0.25179374
Zn       4.57583000       4.02519000       1.73550000      -0.70057614       0.05795064      -0.29521208
Zn       7.43354000       3.17223000       2.75255000      -0.41887223       0.30722512      -0.01282817
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.24559494 magmom=9.9926492 free_energy=-80.24630006 stress="-0.017509120808411688 0.03484947692728185 0.005026130031768343 0.03484947692728185 -0.02398589352827486 0.030848602693578888 0.005026130031768343 0.030848602693578888 -0.011235853760624293" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.03879000       1.06602000       0.71551000      -1.27715432       3.18116294      -0.45330614
Cr       1.13686000       4.15399000       1.53453000       1.36098181      -2.56756206       0.26201512
Cr       2.55876000       1.68559000       2.42667000      -1.60095751      -0.47342363       0.01770672
O        5.75189000       4.66623000       0.09904000      -1.15205103       0.07188819       0.63905916
O        1.86545000       0.62209000       0.48187000       0.08237601       0.25269763       0.83843306
O        7.24341000       2.06876000       1.15193000      -1.10221271      -0.30090446      -1.01162741
O        2.83692000       3.11793000       1.16757000       1.58859378       0.92780124      -0.35636386
O        8.43642000       4.78590000       1.91835000      -1.37658121       0.09411517       1.23718947
O        4.18464000       0.79622000       2.14890000       2.24342038      -0.10905030      -0.28244305
O        0.57138000       2.28761000       2.61700000       0.36809396      -0.32153366      -0.69379310
Zn       5.37361000       1.37726000       0.62137000       1.12303571       0.27879612       0.24479281
Zn       4.67622000       4.07913000       1.63325000      -1.55870159      -0.41206600      -0.53178905
Zn       7.37223000       3.11584000       2.79183000       1.30115671      -0.62192118       0.09012627
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.25854539 magmom=10.0002489 free_energy=-80.25854539 stress="-0.0165228514112144 0.008256314053187813 -0.0033929418888197526 0.008256314053187813 -0.014148893115592268 0.01749530060300328 -0.0033929418888197526 0.01749530060300328 -0.034947046863062055" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.89607000       1.08758000       0.76272000      -0.42123093       2.08653620      -0.16706517
Cr       1.19932000       4.10753000       1.42922000      -0.42517345      -0.59632340       0.92840544
Cr       2.57018000       1.71312000       2.48593000       0.22833595      -1.03237021      -1.44252563
O        5.66882000       4.57844000       0.04344000       1.18827726      -0.14241493      -1.12908313
O        1.77723000       0.76588000       0.69427000       1.06563956       0.32166334       0.22669088
O        7.05646000       1.94237000       1.09732000       2.42615013       1.16231374       0.34836387
O        2.97736000       3.25454000       1.05286000      -0.00654099      -0.88630997       0.81682805
O        8.42560000       4.80851000       2.01614000      -0.30394805      -0.44581981       0.44340468
O        4.41082000       0.74509000       2.17616000      -2.12725404       1.13549793       0.27082080
O        0.61517000       2.39944000       2.65956000      -0.15695475      -0.59089311      -0.56596872
Zn       5.38122000       1.41637000       0.68744000      -0.34536689      -0.35933376      -0.63838118
Zn       4.70570000       4.11404000       1.48629000      -1.65381462      -0.80200696       1.38750023
Zn       7.35495000       3.01153000       2.84345000       0.53188082       0.14946096      -0.47899011
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.16190339 magmom=9.994104 free_energy=-79.16263396 stress="-0.06754837861506262 0.04159081695170871 -0.006903330604385761 0.04159081695170871 -0.02910306924009261 -0.015446058361307979 -0.006903330604385761 -0.015446058361307979 -0.042082792392972114" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.75877000       1.20477000       0.78820000       5.87540002      -2.56701925       0.32635419
Cr       1.24479000       4.01576000       1.35955000      -1.53947332       2.23428307       1.32370039
Cr       2.59458000       1.68208000       2.47892000      -1.11533187       0.55366067       0.94688955
O        5.82098000       3.96311000       2.84033000      -0.69464329       0.57515033       0.72223447
O        1.82395000       0.87896000       0.98901000      -0.33418025      -1.37151017      -2.57917956
O        7.20368000       1.99666000       1.07960000      -3.42598041       0.77223922       0.98745054
O        3.02297000       3.23803000       1.07723000       0.00073709      -0.73307093       0.50427764
O        8.43698000       4.79578000       2.18229000      -0.23821671       0.34333055      -0.93556828
O        4.28934000       0.92119000       2.24955000       1.98611124      -0.82527269      -0.29848204
O        0.71575000       2.51679000       2.62520000      -1.01396228      -1.16332404       0.09535958
Zn       5.39062000       1.44625000       0.73710000      -0.16394039      -0.41386673      -0.34449311
Zn       4.65294000       4.12000000       1.37524000      -0.47049344       0.18847492       0.23323012
Zn       7.37999000       2.90134000       2.87616000       1.13397363       2.40692503      -0.98177347
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.722216 magmom=10.0003241 free_energy=-79.72516849 stress="-0.021754653599049698 0.002494661367611438 -0.012291197427513981 0.002494661367611438 -0.03612317084685799 0.004517218111937138 -0.012291197427513981 0.004517218111937138 -0.05933045099767817" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.88474000       1.17830000       0.83808000       0.62600836       0.32892550       0.74245885
Cr       1.18397000       4.03608000       1.36325000      -0.79687680       0.90690356       1.63061127
Cr       2.56536000       1.64242000       2.49958000      -0.20523057      -0.86523968       0.34197393
O        5.77792000       3.97197000       2.72222000      -0.61158115       0.36999901       1.40535165
O        1.84510000       0.72539000       0.88244000       0.27516413       0.66215724      -1.10474180
O        7.06973000       2.10701000       1.21729000       1.59030727      -1.12628404      -1.21878756
O        2.90814000       3.06479000       1.21111000       0.89238365       1.09542979      -0.51689766
O        8.86732000      -0.28041000       2.16435000      -0.43567250      -0.58915971      -0.73721969
O        4.36338000       1.00440000       2.29123000      -0.17080166      -0.91327165      -0.29329943
O        0.75079000       2.56825000       2.64917000      -1.25173208      -1.62122335      -0.02551988
Zn       5.38934000       1.45243000       0.76614000       0.23680733      -0.38733579      -0.51305662
Zn       4.56406000       4.13249000       1.27570000      -0.05545140      -0.09039334      -0.06900676
Zn       7.46540000       2.91091000       2.86227000      -0.09332457       2.22949246       0.35813371
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.61849987 magmom=10.0004661 free_energy=-79.61850022 stress="-0.0226252579393524 -0.006569863299305985 0.014702822431797652 -0.006569863299305985 -0.04582289311732791 0.05229435469365701 0.014702822431797652 0.05229435469365701 -0.04191692596691772" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.03184000       1.12685000       0.89061000      -2.24612173       3.69577820      -1.67395745
Cr       1.07091000       4.09406000       1.46352000       2.00882973      -2.35388356       1.07208500
Cr       2.53189000       1.56898000       2.54299000       1.54618072       0.93374018      -1.01306559
O        5.62522000       4.06718000       2.83418000       1.51452671      -0.14918278      -1.04749033
O        1.87766000       0.57222000       0.54049000       0.43281409       0.10245033       1.31942193
O        7.18894000       2.02998000       1.19473000       1.04311441       0.25769024      -0.61325029
O        2.82238000       3.03849000       1.27470000       0.25644297       0.61041694      -0.77832977
O        8.89536000      -0.23227000       2.07408000      -1.81914184      -1.61621778       1.71512481
O        4.37556000       0.91967000       2.27625000      -1.33089011       0.04053416      -0.15777600
O        0.63151000       2.44779000       2.70430000      -0.40899753      -1.16249781      -0.52648970
Zn       5.40714000       1.43895000       0.77037000       1.24116062      -0.08907641      -0.45558245
Zn       4.45881000       4.14053000       1.17569000      -0.74149626      -0.73406741       2.13529399
Zn       7.55606000       3.03908000       2.85094000      -1.49642176       0.46431571       0.02401584
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.84787504 magmom=9.9979476 free_energy=-79.84810306 stress="-0.05081007312374334 0.01822729436372512 0.012790530322285928 0.01822729436372512 -0.007264452363677882 0.025089229625588107 0.012790530322285928 0.025089229625588107 0.020892396821572696" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.06411000       1.22249000       0.87486000      -0.71358561      -1.45336028      -0.28619166
Cr       1.06476000       4.03174000       1.60562000       0.27383102      -0.57045437       0.53075849
Cr       2.57393000       1.55629000       2.53044000      -1.85635092       1.05204776      -0.79626949
O        5.70662000       4.10982000       2.80980000      -0.78147071      -0.44933876       0.22937285
O        1.91611000       0.45851000       0.48994000      -0.09698331       0.79870684       1.33784045
O        7.44586000       2.01425000       1.05901000      -3.34650772       1.35413674       0.26025948
O        2.74481000       3.10755000       1.20687000       0.95051932      -0.82807322      -0.04441269
O        8.39397000       4.81936000       2.16682000       0.17349625       1.11431875      -0.10613313
O        4.20086000       0.85219000       2.22214000       3.37615439      -0.38903871      -0.45668726
O        0.53466000       2.24965000       2.67062000       1.31931472      -0.15322057      -0.89295509
Zn       5.47588000       1.41891000       0.74940000       1.12153999      -0.48641731      -0.49780306
Zn       4.35950000       4.12118000       1.18032000       0.87253348       0.23543064       0.82133466
Zn       7.55879000       3.16341000       2.84593000      -1.29249091      -0.22473751      -0.09911357
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.98567965 magmom=10.000627 free_energy=-80.98567965 stress="-0.023643338036654995 -0.0033142313219803542 0.006244291359715739 -0.0033142313219803542 -0.015039712505583955 0.015060390974842517 0.006244291359715739 0.015060390974842517 -0.0012702918102648175" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.00028000       1.24394000       0.84204000      -0.76431054      -1.11022825      -0.30220574
Cr       1.08949000       3.95519000       1.75355000      -0.03517185       0.80825444      -0.10454907
Cr       2.57840000       1.58575000       2.46625000       1.15600751      -2.58138447      -0.82746957
O        5.66443000       4.05870000       2.80773000      -0.66930102      -0.37622033       0.43162963
O        1.87531000       0.41505000       0.68405000       0.32707908       1.66535637       0.28409027
O        7.26087000       2.18799000       0.98027000       1.08024749       0.31887787       0.39128288
O        2.73545000       3.03212000       1.16671000       0.98603055       0.20085780      -0.07122465
O        8.77713000      -0.29025000       2.17701000      -0.39046832      -0.01091127       0.00814538
O        4.41931000       0.82240000       2.13530000      -0.82511461       0.76327877       0.48276201
O        0.68586000       2.11597000       2.49947000      -0.65763780       0.39816491       0.52627942
Zn       5.58495000       1.38101000       0.70413000      -0.03782848      -0.56577912      -0.99590950
Zn       4.32613000       4.11426000       1.23534000       1.12977395       0.36642538       0.66838200
Zn       7.48429000       3.24989000       2.83620000      -1.29930594       0.12330792      -0.49121305
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-81.04464921 magmom=10.0011287 free_energy=-81.04464921 stress="-0.02383376314087831 -0.00158595894298547 0.009719524893718884 -0.00158595894298547 -0.030255550836708354 0.002442078706682374 0.009719524893718884 0.002442078706682374 -0.03585687415118722" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.95615000       1.22091000       0.81950000       1.34790465       1.46263196       0.51834380
Cr       1.11350000       3.94393000       1.86973000       0.87496768       0.57305960      -1.07969859
Cr       2.64239000       1.49997000       2.37209000      -0.29650591      -0.06421988       1.19436654
O        5.52123000       3.96002000       2.87756000       0.81437783       0.64346358      -0.16415402
O        1.85239000       0.53891000       0.88757000       0.43230425      -0.71523905      -1.69267528
O        7.26477000       2.36300000       0.99880000       0.42376544      -1.17241003       0.15925927
O        2.81145000       2.98604000       1.15241000       0.18296901       0.78163915      -0.25061936
O        8.80403000      -0.23649000       2.16591000      -1.57349892      -1.30418458       0.10665487
O        4.47570000       0.93740000       2.13736000       0.40564237      -0.26537538      -0.12412050
O        0.73255000       2.10201000       2.40928000      -1.37245004      -0.08665112       1.42914472
Zn       5.67841000       1.32197000       0.61904000      -0.35830934       0.00793813      -0.44714499
Zn       4.34795000       4.12442000       1.32061000      -0.56422603      -0.22114115       1.11971970
Zn       7.35986000       3.32702000       2.80239000      -0.31694099       0.36048878      -0.76907617
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-81.10837101 magmom=9.999745 free_energy=-81.10837101 stress="-0.03856752822241656 0.0022635431780231355 0.002048455137462458 0.0022635431780231355 -0.009916657841422424 8.034033097782176e-05 0.002048455137462458 8.034033097782176e-05 -0.010849666924561829" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.94514000       1.25585000       0.82130000       1.38035673      -0.29608782       0.64404258
Cr       1.16527000       3.96417000       1.90713000      -0.43633233      -0.26526682      -0.86708076
Cr       2.68883000       1.42419000       2.33915000      -1.42924130       1.79768310       1.24745646
O        5.50994000       4.00248000       2.94028000      -0.34550242       0.42746017       0.62964321
O        1.89233000       0.50153000       0.81233000       0.22083670      -0.11008620      -0.84652552
O        7.37385000       2.29615000       1.03158000      -2.04533668      -0.06892840      -0.49588586
O        2.83298000       3.03508000       1.14440000      -0.18109558      -0.54808930      -0.01115495
O        8.31664000       4.82119000       2.17604000       0.81069522       1.40635070      -0.16090843
O        4.52558000       1.01954000       2.12521000       0.60848198      -0.53474053      -0.57891556
O        0.58468000       2.13772000       2.52705000       0.90289065      -0.51953483      -0.18693399
Zn       5.74687000       1.26996000       0.51899000       0.24601108       0.72862484       0.34783636
Zn       4.34723000       4.12575000       1.45042000      -0.66479532      -0.15326876       0.16142291
Zn       7.23749000       3.39890000       2.73856000       0.93303128      -1.86411615       0.11700354
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.79331414 magmom=9.9986854 free_energy=-80.7933169 stress="-0.024926987400464257 -0.015495278359263398 -0.00989229951569644 -0.015495278359263398 -0.02982843739545847 0.0017452000195857557 -0.00989229951569644 0.0017452000195857557 -0.017751355244341863" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.03632000       1.28636000       0.85990000      -0.08335610      -1.00879472      -0.10205901
Cr       1.19469000       3.97432000       1.87962000      -1.21913422      -0.07477591      -0.89834723
Cr       2.67259000       1.45301000       2.37232000       0.15738073      -0.19697068       0.27210593
O        5.38784000       4.60530000       0.10606000       0.39909654      -1.93862713      -0.24191440
O        1.94695000       0.35391000       0.56447000       0.12484878       1.34411690       1.27303758
O        7.23068000       2.17594000       0.97890000       2.03265087       2.09085727       0.78729875
O        2.74451000       2.99305000       1.19732000       1.28705204       0.24106403      -0.38286110
O        8.77281000      -0.26808000       2.14535000      -0.54099239      -0.34789633       0.41903655
O        4.59582000       1.02648000       2.00079000      -1.08394575      -0.05409953       0.33882150
O        0.61066000       2.13868000       2.58635000       0.74132331       0.24269510      -0.61446461
Zn       5.82539000       1.25653000       0.42000000      -2.03928328       0.73248778      -0.29858603
Zn       4.29862000       4.11689000       1.61650000      -0.91751501      -0.14657829      -0.13283570
Zn       7.15149000       3.38493000       2.66306000       1.14187448      -0.88347849      -0.41923225
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.40695487 magmom=9.9726556 free_energy=-80.40848617 stress="-0.034924647253971465 0.005467774249274578 0.004557623388833312 0.005467774249274578 -0.01630696279724418 -0.0029302028247396583 0.004557623388833312 -0.0029302028247396583 -0.027500444200714683" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.04381000       1.28429000       0.91484000       0.58595305       0.00591786      -1.39577145
Cr       1.16437000       3.98957000       1.79294000      -0.18544452       0.21189196      -1.04357379
Cr       2.67483000       1.49967000       2.43549000      -0.08617385      -0.64179355       0.17593815
O        5.40661000       4.39565000       0.30390000       0.09038532       0.72179401      -0.54443107
O        1.97880000       0.32861000       0.45189000       0.03309703       1.16779075       1.71626022
O        7.38829000       2.35616000       1.00130000      -0.29970557      -1.29284120      -1.43583787
O        2.77370000       2.98456000       1.24064000       0.80503085       0.74304133      -0.83920610
O        8.88919000      -0.17555000       2.18675000      -1.89629632      -0.95092395       0.38216071
O        4.44496000       1.01840000       1.91289000       2.11198983      -0.80382574       0.40457967
O        0.81487000       2.18426000       2.50534000      -1.26223889      -0.56974830       1.01599090
Zn       5.83036000       1.28605000       0.29650000      -0.89754206       0.14482183       0.63378216
Zn       4.18852000       4.10100000       1.81643000       0.30321633       0.40075309       0.07289468
Zn       7.11560000       3.30737000       2.55590000       0.69772880       0.86312190       0.85721380
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.46978469 magmom=9.9997247 free_energy=-80.46978592 stress="-0.025004703738590466 0.01024680681072637 -0.008767628311157042 0.01024680681072637 -0.0018045399754718478 -0.010578670697077745 -0.008767628311157042 -0.010578670697077745 -0.0020592225271347563" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.12891000       1.26891000       0.90182000      -0.50696661      -0.64230911      -0.87283608
Cr       1.12012000       4.01906000       1.67990000      -0.33105976      -0.69937576       0.19346446
Cr       2.70606000       1.52772000       2.49902000       0.11812835      -0.23485587      -1.40285431
O        5.43242000       4.27869000       0.38320000      -0.29322456       0.69966488      -0.42708524
O        1.96726000       0.43212000       0.57318000       0.61499073       1.07110371       0.83006365
O        7.58484000       2.34603000       0.81220000      -2.36763983      -0.49402488       0.19311765
O        2.83585000       3.04749000       1.16150000       0.06751608      -0.29751152       0.24691098
O        8.77796000      -0.24139000       2.25644000      -0.17923066      -0.03227915      -0.40372273
O        4.51337000       0.91015000       1.93496000       0.02405248       0.44833389      -0.06487004
O        0.85191000       2.19012000       2.52940000      -0.33017963      -0.37904062       0.44383893
Zn       5.78718000       1.32322000       0.20676000       1.06400912      -0.09497340       1.65679619
Zn       4.10580000       4.10643000       2.01826000       1.52220716      -0.00579437      -0.26852598
Zn       7.11881000       3.26278000       2.48175000       0.59739713       0.66106219      -0.12429749
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.64716057 magmom=9.9999749 free_energy=-80.64716057 stress="-0.02719094769230077 0.0010309949406047407 -0.015102688121811347 0.0010309949406047407 -0.0058107830242532035 -0.01693255134159551 -0.015102688121811347 -0.01693255134159551 0.008825875210274446" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.14883000       1.22982000       0.83708000      -2.02879075       0.20194160       0.07011628
Cr       1.06826000       4.00881000       1.59144000       0.25221878      -0.98773468       0.35706013
Cr       2.75635000       1.55255000       2.47812000      -0.77691664      -0.04100277      -0.68983677
O        5.42497000       4.31901000       0.37287000       0.78243529       0.03257676       0.14428145
O        2.01130000       0.61976000       0.85013000       0.56252109      -0.51193694      -0.60162559
O        7.41015000       2.15628000       0.63771000       0.26594804       0.83804706       1.22490780
O        2.81893000       3.06717000       1.14954000       0.86000826       0.66286912       0.80421197
O        8.74380000      -0.31066000       2.21114000       0.60826770       0.11585642      -0.36648622
O        4.53219000       0.91112000       1.93880000      -0.41241100       0.47577300       0.02672591
O        0.81814000       2.16480000       2.58430000      -0.24645397       0.16521141      -0.37924628
Zn       5.79700000       1.35304000       0.21451000      -0.13247696      -0.77992386       1.09382502
Zn       4.10381000       4.11159000       2.19370000       0.37902911      -0.43019199      -1.49544042
Zn       7.14635000       3.25602000       2.41408000      -0.11337894       0.25851487      -0.18849330
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.24923857 magmom=10.000354 free_energy=-80.24923857 stress="-0.05732938272694087 0.005339753051525742 0.00019315006596805787 0.005339753051525742 -0.013804506508749577 -0.030274860724019376 0.00019315006596805787 -0.030274860724019376 -0.0005572290834915672" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.04667000       1.19944000       0.75901000       0.78257389       0.13147649       0.49893819
Cr       1.04118000       3.93145000       1.51706000       1.71624835      -0.08526356      -0.00743191
Cr       2.76629000       1.59793000       2.42123000      -1.75778596       0.57831653       2.29413841
O        5.58134000       4.39968000       0.38194000       0.09894936       0.29630548       0.07093657
O        2.06902000       0.64988000       1.01068000      -0.89681072      -1.00051278      -2.91870752
O        7.36905000       2.15122000       0.74752000       0.29984281       0.47668662       0.07894598
O        2.86779000       3.18809000       1.28636000       0.40709449      -0.36454280      -1.02238250
O        8.52799000       4.83373000       2.06725000      -2.23670786       0.64228763       0.73320437
O        4.46438000       1.02931000       1.94386000       2.14235965      -0.79893023       0.25176589
O        0.74659000       2.18678000       2.56441000      -0.23055070      -0.15876877      -0.14775011
Zn       5.77974000       1.33027000       0.29008000      -0.93082577      -0.60119188       0.47951658
Zn       4.13018000       4.09496000       2.31168000       0.74873964       0.35966175      -0.69092325
Zn       7.17514000       3.26458000       2.32619000      -0.14312717       0.52447552       0.37974928
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.81744334 magmom=9.9980817 free_energy=-79.81744406 stress="-0.019590806389577296 0.020999664046527075 0.009450503723141084 0.020999664046527075 -0.02068993891787539 -0.0074630608041387795 0.009450503723141084 -0.0074630608041387795 -0.018979505508460358" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.04024000       1.16668000       0.69127000       2.08249575      -0.28151474      -0.10673713
Cr       1.08862000       3.85482000       1.44384000      -0.82886567       2.22577191       0.43380959
Cr       2.68402000       1.65365000       2.44306000      -0.24290453      -2.22777920      -0.42843303
O        5.79269000       4.53830000       0.41952000      -1.15264409      -0.64258742      -0.01408605
O        1.98466000       0.50472000       0.72334000       0.56679736       1.44351954      -0.33519339
O        7.51709000       2.24857000       0.86970000      -2.52822731      -1.02377964      -1.93713172
O        2.92227000       3.23673000       1.26786000       0.91209722      -0.76941024      -0.71506318
O        8.82650000      -0.30442000       1.95662000      -0.52863250      -0.20491882       0.65713768
O        4.62037000       1.07130000       2.03129000      -1.73691694       0.05665045       0.08757456
O        0.68387000       2.23502000       2.50864000       1.00004103      -0.95650657      -0.11399921
Zn       5.69924000       1.26116000       0.41156000       2.19338194       1.23209569       1.40650528
Zn       4.20232000       4.09059000       2.40313000       0.64210887      -0.05820257      -0.57165332
Zn       7.19338000       3.31368000       2.26083000      -0.37873114       1.20666161       1.63726993
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.19385253 magmom=9.9971601 free_energy=-80.19385253 stress="-0.038416713376623 -0.0014072950264835122 0.0034924427914857763 -0.0014072950264835122 -0.013675429634630205 0.0033143305120433824 0.0034924427914857763 0.0033143305120433824 0.012068077045304493" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.02712000       1.12302000       0.62043000       0.06214668       1.86291210      -0.14009164
Cr       1.11812000       3.90923000       1.39681000       0.14801101       1.14715968       0.24475105
Cr       2.60430000       1.58957000       2.43438000       2.18578109      -0.33516953      -1.44471212
O        5.78792000       4.54176000       0.47231000      -0.53385134      -0.83349347       0.66338056
O        1.92782000       0.52051000       0.37879000      -0.21811292      -0.40108387       1.43659180
O        7.30474000       2.14132000       0.64998000       1.45534637       1.46632747       0.51420975
O        2.99039000       3.13672000       1.11440000      -0.06166957       0.50780380       0.37647687
O        8.73094000      -0.26435000       1.93985000       0.62025490      -0.75733697      -0.14568122
O        4.46787000       1.09690000       2.16882000       0.52128286      -1.23131485       0.17907621
O        0.80853000       2.20057000       2.41901000      -1.81894914      -0.33057005      -0.13242552
Zn       5.71017000       1.25469000       0.60496000      -0.95195630       0.75554081       0.55311135
Zn       4.30306000       4.08247000       2.46162000      -1.20530463      -0.58503067      -1.54096254
Zn       7.19178000       3.40905000       2.26466000      -0.20297903      -1.26574445      -0.56372455
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.6784245 magmom=9.9998948 free_energy=-80.67844522 stress="-0.0272637250119085 0.012771823608175322 0.005612928957551295 0.012771823608175322 0.012328633019334094 -0.000507616463404582 0.005612928957551295 -0.000507616463404582 0.03085643968847508" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.01912000       1.17057000       0.55224000      -0.16784256       1.49921843      -0.04447666
Cr       1.15626000       4.01418000       1.38207000       0.19294534      -1.37195654       0.52906780
Cr       2.63461000       1.51781000       2.35416000      -0.83129289       1.11194791      -0.76102011
O        5.68560000       4.39344000       0.64754000       0.06386661       0.30594133       0.24729281
O        1.82624000       0.44175000       0.29952000       0.98823048       0.80708233       0.72619809
O        7.35023000       2.25023000       0.51658000      -0.58169039      -0.05385671       0.60133151
O        2.95281000       3.13270000       1.06518000       0.42775851      -0.01412638       0.38330265
O        8.46635000       4.86777000       1.87833000      -0.97870373       0.05298340      -0.05207519
O        4.40582000       0.90716000       2.31496000       1.84888425      -0.78062177      -0.21043930
O        0.72189000       2.19371000       2.30129000       0.03071664      -0.39997298      -0.21754972
Zn       5.69409000       1.28926000       0.80595000       0.15340499       0.17423543       0.24283979
Zn       4.33188000       4.04586000       2.43460000      -0.97045395      -0.59117068      -1.34017062
Zn       7.17775000       3.43722000       2.25194000      -0.17582331      -0.73970376      -0.10430105
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.47776702 magmom=9.9993109 free_energy=-80.4777761 stress="-0.00871134165784477 0.007812447096968649 0.021250302793083927 0.007812447096968649 -0.00026635535961504404 -0.008841086704240593 0.021250302793083927 -0.008841086704240593 0.023045185112964547" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.03235000       1.28473000       0.48924000       0.37755722      -0.83346308      -0.42835343
Cr       1.19975000       4.03901000       1.41389000      -0.98539067      -0.88376589       0.86201817
Cr       2.65996000       1.51443000       2.24946000      -0.12488416      -0.41047269       0.08371332
O        5.62504000       4.30588000       0.82954000       0.21806552       0.17938186      -1.05476395
O        1.85054000       0.43354000       0.33992000       0.98965526       1.40157283      -0.30254556
O        7.39642000       2.33593000       0.52660000      -1.45704705      -0.72145586       0.29400996
O        2.90185000       3.13716000       1.11795000       1.17271795      -0.34482171      -0.36037351
O        8.48750000       4.86751000       1.78321000      -1.18958582       0.58952498       0.46938465
O        4.55567000       0.69830000       2.41463000      -1.05066501       1.87842788       0.32051914
O        0.66816000       2.17732000       2.15312000       0.91141376       0.09284793       0.40730604
Zn       5.68017000       1.32339000       0.98188000       1.04516910      -0.14319771      -0.52306534
Zn       4.30935000       3.97616000       2.34800000       0.23920526      -1.01396937      -0.05481962
Zn       7.15133000       3.42151000       2.23603000      -0.14621136       0.20939083       0.28697014
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.58014702 magmom=10.0002703 free_energy=-80.58014702 stress="-0.008600400050226473 -0.014465917089981796 0.02272300048406748 -0.014465917089981796 0.0022137006394644804 -0.007945399480142008 0.02272300048406748 -0.007945399480142008 0.03568282055036713" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.03254000       1.35679000       0.40862000       0.45670510      -1.17964708       0.15574633
Cr       1.19422000       4.02067000       1.49473000      -0.36636561       0.90272430      -0.61570101
Cr       2.68778000       1.50004000       2.15780000      -0.08870933      -0.25771305       0.43317725
O        5.61113000       4.28770000       0.78074000      -0.11179232       0.60725607      -0.91508326
O        2.00521000       0.60473000       0.36534000      -0.67071270      -0.78673377       0.98731650
O        7.25983000       2.22918000       0.59364000       0.98885343       0.43536672      -0.37380530
O        2.95144000       3.08758000       1.11741000       0.08678611       0.82097385      -1.04280224
O        8.74187000      -0.19336000       1.75623000       0.09901460      -0.47759976       0.25419642
O        4.48027000       0.84789000       2.54771000       0.87025791      -0.31170068      -0.62016531
O        0.79140000       2.17101000       2.05811000      -0.98791585       0.04924068       0.96539018
Zn       5.71318000       1.34171000       1.12274000      -0.84972573      -1.33516355      -0.30245458
Zn       4.29923000       3.86861000       2.26185000       0.71141986       0.92840697       0.70309188
Zn       7.11335000       3.41546000       2.23855000      -0.13781548       0.60458929       0.37109314
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.08508002 magmom=10.0003137 free_energy=-80.08508002 stress="-0.020885538707518757 -0.0043134676541149546 0.01729940174520864 -0.0043134676541149546 0.005272246630201234 -0.0214515163957634 0.01729940174520864 -0.0214515163957634 0.016520551371410952" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.00774000       1.36703000       0.33259000       0.56860638      -0.46574750       2.09719096
Cr       1.16027000       4.04588000       1.56617000      -0.04009203       0.64477551      -1.06140837
Cr       2.72241000       1.47252000       2.08338000      -0.87507458       1.72676953       1.57161399
O        5.58074000       4.40980000       0.50011000      -0.07412441       0.34673311       0.78316591
O        2.02202000       0.61620000       0.53708000      -0.47838640      -0.71284993      -1.44419357
O        7.32532000       2.15772000       0.59666000      -1.10503697       1.23487177       0.25814201
O        2.92714000       3.18758000       0.96510000       0.13355664      -0.01751390       0.41786697
O        8.71148000      -0.13871000       1.78715000       0.05534029      -1.26665053      -0.50534437
O        4.49948000       1.02933000       2.58727000       0.50074421      -0.90286578       0.19466284
O        0.77535000       2.22200000       2.09787000      -0.38434402      -0.62784397       0.32570557
Zn       5.71972000       1.28806000       1.26524000       1.04529329      -0.53064617      -1.86035339
Zn       4.32367000       3.78003000       2.19427000      -0.41921520       0.55248771      -0.33722385
Zn       7.06201000       3.44148000       2.26266000       1.07273281       0.01848015      -0.43982470
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.35417844 magmom=9.9996355 free_energy=-79.35418236 stress="-0.032028730318369655 0.009948102333462787 0.021414211825702856 0.009948102333462787 -0.005780163765824938 -0.008621356647373193 0.021414211825702856 -0.008621356647373193 0.027549774061713734" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.03536000       1.34441000       0.36658000      -1.21190618      -0.40043283       2.02357251
Cr       1.11170000       4.10636000       1.59409000       0.62074006      -1.82152652      -0.15079568
Cr       2.72960000       1.53718000       2.07363000      -1.05779931       0.63698574       0.85584816
O        5.53740000       4.69399000       0.29218000       0.20156945      -0.89395202       0.79902874
O        1.89294000       0.46274000       0.55655000       0.72071952       2.15809681      -1.69215991
O        7.34718000       2.31063000       0.62342000      -0.98943144      -0.13475856       0.16189266
O        2.81502000       3.34786000       0.87513000       1.11639494      -1.13123253       0.79588697
O        8.42547000       4.88387000       1.79079000      -1.42143238       1.15617350       0.40664258
O        4.52445000       1.10704000       2.68935000      -0.54501660       0.34272597      -0.22080967
O        0.67009000       2.23662000       2.18174000       0.97052253      -0.36832916      -0.71877850
Zn       5.78447000       1.16509000       1.34647000       1.03083956       0.54932825      -1.52096814
Zn       4.32948000       3.69153000       2.07723000      -0.81078903       0.53361914      -0.52103004
Zn       7.05441000       3.47933000       2.27439000       1.37558887      -0.62669779      -0.21832968
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.04100572 magmom=9.9994462 free_energy=-79.04116935 stress="-0.0603359243512936 0.015720455374903446 -0.006394339642082987 0.015720455374903446 -0.015020889499675318 -0.02878061424150323 -0.006394339642082987 -0.02878061424150323 0.027415614002698097" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.00893000       1.31076000       0.53614000      -1.20772303       0.33648229      -0.58188483
Cr       1.09206000       4.10360000       1.59396000       0.20736799      -0.09496545      -0.78354163
Cr       2.68844000       1.67138000       2.13401000      -1.97574477      -1.15925844       0.18761744
O        5.52407000       4.80922000       0.18231000      -0.60017287      -1.77180172      -0.87860245
O        1.79416000       0.53930000       0.29904000       0.98307023       0.46658750       0.84905049
O        7.21258000       2.45512000       0.67908000       0.47332973      -1.43389100      -0.41625256
O        2.75251000       3.33205000       0.95495000       0.02714168      -0.33400763      -0.24307227
O        8.75489000      -0.29123000       1.84870000      -0.93189849       1.55728322       0.25121950
O        4.36419000       1.26120000       2.78952000       2.69711294       0.10448888      -1.28175404
O        0.72310000       2.18062000       2.14392000      -0.45649655       0.19075923       0.60205697
Zn       5.93103000       1.05010000       1.35936000      -1.24770485       1.38084944       0.77710424
Zn       4.29947000       3.61118000       1.90000000       1.87101802       1.12713195       0.73774971
Zn       7.11809000       3.49267000       2.28109000       0.16069997      -0.36965829       0.78030942
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.33427426 magmom=10.0004114 free_energy=-79.3343111 stress="-0.056138106612172084 -0.00666343789529849 -0.005134387440937997 -0.00666343789529849 -0.026935262735547714 -0.009059850450665121 -0.005134387440937997 -0.009059850450665121 0.0017181916988811426" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.96433000       1.32377000       0.67055000       0.55542069       1.48208435      -2.16378236
Cr       1.08307000       4.09956000       1.56843000      -1.66888232       1.39141464      -0.45073212
Cr       2.59679000       1.72628000       2.22199000       0.32295437      -1.87265795       0.40851896
O        5.52492000       4.12430000       3.02472000       0.79107225       1.15703111       1.80908033
O        1.80702000       0.63436000       0.17390000       0.45214817      -0.30169579       2.22767220
O        7.22085000       2.33790000       0.66420000       0.60049037       0.13303677       0.29521698
O        2.64156000       3.24716000       1.00489000       1.80104173       0.02524956      -1.03008633
O        8.64353000      -0.05831000       1.94764000      -0.63238018      -1.86469055       0.12888745
O        4.52643000       1.46191000       2.59381000       0.11673243       0.27429868      -0.83789449
O        0.70753000       2.20890000       2.16932000      -1.24572587       0.63769302       1.23963802
Zn       6.00280000       1.00598000       1.39568000      -1.55621722      -0.15376396      -0.36371734
Zn       4.34544000       3.58343000       1.76378000       0.20018635      -0.30939725      -1.30319155
Zn       7.18744000       3.47912000       2.31699000       0.26315922      -0.59860262       0.04039024
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.30644636 magmom=9.9997662 free_energy=-80.30645048 stress="-0.03460110003497562 0.002237611018322007 0.006654131786467271 0.002237611018322007 -0.017622091399575116 -0.010129296557764378 0.006654131786467271 -0.010129296557764378 0.012857447495216877" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.91871000       1.38758000       0.66770000       2.36162047      -0.29885310      -0.37619251
Cr       1.01996000       4.16103000       1.53781000      -0.15027793      -0.01916684      -0.21538379
Cr       2.55597000       1.67974000       2.30743000       0.03093627      -0.31248327      -0.88420387
O        5.46395000       4.65992000       0.15588000       0.08739673      -0.14505609       0.07379664
O        1.84258000       0.57902000       0.37569000       0.05046168       1.12752141       0.97739856
O        7.32172000       2.26162000       0.69416000      -2.27993685       1.42914212       0.45020515
O        2.65142000       3.20514000       0.95362000       0.04830499       0.02688264       0.59215551
O        8.57318000      -0.09430000       1.99681000       0.30630251      -0.11253284      -0.42951354
O        4.58099000       1.68120000       2.31524000      -1.26317984      -0.06480807       0.44204490
O        0.54201000       2.36250000       2.33318000       0.23530838      -0.91847074       0.06112369
Zn       5.99658000       0.96385000       1.39892000      -0.09213728      -0.21292914      -0.69851939
Zn       4.41354000       3.55748000       1.61882000       1.05686961       0.19871978      -0.41850048
Zn       7.24639000       3.43735000       2.35229000      -0.39166875      -0.69796586       0.42558912
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.36669451 magmom=10.0018728 free_energy=-80.36670611 stress="-0.03973186876751111 -0.011604824535959176 0.011461474110657552 -0.011604824535959176 -0.05042820546192806 -0.002306740837445629 0.011461474110657552 -0.002306740837445629 -0.009021133689232772" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.08252000       1.42771000       0.63240000      -0.47047588      -0.21522435       0.80124855
Cr       0.97126000       4.19565000       1.51243000       0.33405009      -1.79713443       0.39917257
Cr       2.54211000       1.64208000       2.33760000      -1.41805715       1.03248339      -0.12857117
O        5.52049000       4.64998000       0.28810000       0.00460593      -0.49345021      -1.25482565
O        1.83846000       0.65817000       0.67021000       0.36351601       1.60424025      -0.86598469
O        7.17228000       2.36387000       0.77328000       0.14358673      -0.69764749      -0.36856030
O        2.57628000       3.18806000       1.02810000       0.78956551       0.14651675       0.27420921
O        8.65224000      -0.12565000       1.95798000      -0.75202069       0.63959261       0.33951133
O        4.39398000       1.78427000       2.17915000       2.06954774      -1.44436417       0.31667146
O        0.46935000       2.39053000       2.42958000       0.17191188      -0.36284759      -0.71634626
Zn       5.97533000       0.93380000       1.37796000      -0.81728207       1.23287198       0.59452558
Zn       4.50862000       3.54881000       1.47969000      -0.35961057      -0.03897117      -0.28743970
Zn       7.27271000       3.37602000       2.40427000      -0.05933753       0.39393441       0.89638907
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.2434181 magmom=9.9999027 free_energy=-80.2434181 stress="-0.05449027356073127 0.0020598969346788264 0.023586044415709405 0.0020598969346788264 -0.04368495838183685 -0.007634858785975865 0.023586044415709405 -0.007634858785975865 -0.022569772202732673" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.07274000       1.45909000       0.65531000      -1.04073458      -0.46818091       0.48353286
Cr       0.95473000       4.14465000       1.49959000       0.10515678       1.15692696       0.08678245
Cr       2.48930000       1.68785000       2.36124000       0.68369354       1.39369548       1.52050787
O        5.56750000       4.58799000       0.13751000      -0.45655494       1.25960057      -0.40057101
O        1.83479000       0.88027000       0.80386000      -0.24408182      -2.02750891      -1.98903378
O        7.09776000       2.33054000       0.78175000       1.20205847      -0.31733770       0.07371976
O        2.57094000       3.22314000       1.17440000       2.08986647       0.37982474      -0.89948069
O        8.71292000      -0.03694000       1.95878000      -1.17567932      -0.63471448       0.48747504
O        4.41685000       1.61628000       2.15211000      -0.51050566       0.60966966       0.83054615
O        0.46141000       2.38233000       2.38049000      -0.22770915       0.40899469       0.23767349
Zn       5.91866000       0.95338000       1.37900000       0.07052150      -0.91515898      -0.73605519
Zn       4.58424000       3.53374000       1.34370000      -1.08522014      -1.25104665       0.49704835
Zn       7.29157000       3.33252000       2.49711000       0.58918884       0.40523553      -0.19214529
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.38232751 magmom=9.9990958 free_energy=-80.38232809 stress="-0.06590855391915104 0.020797056452716404 0.011688157189966655 0.020797056452716404 -0.001063764804624966 0.0004179379235141065 0.011688157189966655 0.0004179379235141065 0.023232341638722783" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.92165000       1.45737000       0.73238000       2.04359226      -1.58784085      -0.60071485
Cr       0.96413000       4.14609000       1.48828000       0.85841301       2.45569615      -0.08404835
Cr       2.46590000       1.82856000       2.45232000       0.11870003      -0.63699925      -0.57611426
O        5.61137000       4.26214000       2.83263000      -0.03603131      -0.34520796       0.21720080
O        1.79178000       0.81342000       0.66420000       0.15481864       0.50400333       0.40817226
O        7.25313000       2.20179000       0.79936000      -2.63916406       1.39958604       0.64411969
O        2.78602000       3.36182000       1.21149000      -2.09730438      -0.40245716      -0.58929089
O        8.64453000      -0.04731000       2.03411000      -0.23409815      -0.73002964      -0.20941902
O        4.31929000       1.51185000       2.33178000       1.68638775       0.43528722       0.33099673
O        0.44356000       2.47796000       2.33692000      -0.09681339      -0.93644998       1.22999407
Zn       5.84528000       0.93545000       1.34269000      -0.51112577      -0.67196270      -0.28838347
Zn       4.62961000       3.44966000       1.19813000       0.79200622      -0.02341812      -0.17463230
Zn       7.34774000       3.30582000       2.61240000      -0.03938085       0.53979294      -0.30788041
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.48703195 magmom=10.0002574 free_energy=-80.48704234 stress="-0.03481807178171502 0.02264733973703981 0.012394358095229548 0.02264733973703981 0.0016843496184912 -0.0030454385032554336 0.012394358095229548 -0.0030454385032554336 0.03052310826104897" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.93267000       1.36272000       0.77682000      -0.72834038       1.14987730      -0.36318872
Cr       1.01415000       4.27345000       1.48982000      -1.13863922      -0.01701819       1.15570365
Cr       2.47748000       1.94133000       2.51857000      -0.70824176      -1.22557710      -1.06018375
O        5.53149000       4.41012000       2.53874000       0.26223679      -0.77129104       0.32054803
O        1.74806000       0.76813000       0.57231000       0.63819094       1.58491183       0.20216998
O        7.12529000       2.25607000       0.93217000      -0.19914025       0.16304784       0.23922325
O        2.63444000       3.42815000       1.15636000       1.97103134      -0.87684953       0.16917410
O        8.62297000      -0.15702000       2.05148000       0.02322771       0.40431919      -0.00507719
O        4.35186000       1.54894000       2.61461000       1.07777129       0.35999017      -0.46055485
O        0.44843000       2.49755000       2.44085000       0.05885838      -0.99695131       0.13937607
Zn       5.75533000       0.87404000       1.28449000      -0.46589781      -0.37999327      -0.01696711
Zn       4.70053000       3.35703000       1.04369000      -0.20755351       0.38544077       0.15416672
Zn       7.40376000       3.30252000       2.71231000      -0.58350351       0.22009336      -0.47439017
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.16373471 magmom=10.0010578 free_energy=-80.16373471 stress="-0.01806553857685651 0.016061297834411643 0.009659316369422834 0.016061297834411643 -0.03162641847482387 -0.013296670325499235 0.009659316369422834 -0.013296670325499235 0.006343826553232901" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.90710000       1.34195000       0.79004000      -0.83644049       2.37340237      -0.18073428
Cr       1.03260000       4.37397000       1.54394000       0.70586516      -1.63928336       0.61117994
Cr       2.47711000       1.96847000       2.51700000       0.03072788      -1.49865700      -0.76485205
O        5.52234000       4.38287000       2.38779000       0.39778116      -0.21059706       0.84987042
O        1.76624000       0.88262000       0.57892000       0.45363746       0.16121946       0.61899167
O        6.99738000       2.32831000       1.07358000       1.02021969      -0.58678030      -0.54718741
O        2.62693000       3.37182000       1.17077000       1.33279534       0.60086959       0.23966734
O        8.69045000      -0.15931000       2.03948000      -1.13983053       0.20472003       0.64360191
O        4.46700000       1.59679000       2.68463000      -0.79780467      -1.18530820      -1.76749079
O        0.48132000       2.39865000       2.53228000      -0.55681682       0.12943281      -0.43744851
Zn       5.66535000       0.80877000       1.23554000      -0.20379896       0.22241564      -0.31969080
Zn       4.76294000       3.31795000       0.94548000       0.19793615       1.40215652       1.40824384
Zn       7.41546000       3.30967000       2.76777000      -0.60427138       0.02640952      -0.35415128
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.68989419 magmom=9.9999018 free_energy=-80.68989423 stress="-0.005429923241331572 0.024623499555436783 0.012653617807677849 0.024623499555436783 -0.005189411137361667 -0.006640088565696291 0.012653617807677849 -0.006640088565696291 0.02903698490917338" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.81601000       1.47013000       0.79497000       1.82223490      -0.68690564       0.45314343
Cr       1.09452000       4.38367000       1.64799000       0.28405673      -0.88665124       0.29508696
Cr       2.48771000       1.91484000       2.46917000      -0.40138002      -0.35003349       0.23713244
O        5.60817000       4.28949000       2.45462000       0.05458057       0.11743828       1.10193592
O        1.81989000       0.95366000       0.75197000      -0.10718083      -0.07560871      -0.00004466
O        7.09470000       2.26279000       1.09759000      -1.16757202       0.17912673      -0.44713466
O        2.79329000       3.41142000       1.24674000       0.06910026       0.06662507      -0.74301980
O        8.68901000      -0.09193000       2.10425000      -0.63040515      -0.32989585       0.08966619
O        4.37113000       1.47136000       2.41806000       0.58819842       0.65944401       0.83589020
O        0.45065000       2.35098000       2.52694000      -0.11217640       1.53802599      -0.32528668
Zn       5.56134000       0.74671000       1.15819000       0.51524209       0.12935071      -0.80648129
Zn       4.83707000       3.34105000       0.90418000      -1.14695485      -0.67889034      -0.28411146
Zn       7.39280000       3.31933000       2.80533000       0.23225628       0.31797449      -0.40677658
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.82829017 magmom=10.0006712 free_energy=-79.82829017 stress="-0.01882171429698096 0.02291828636949238 0.011167337431915673 0.02291828636949238 -0.023379235893041937 -0.028066779215356785 0.011167337431915673 -0.028066779215356785 -0.0001792252778327397" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.81103000       1.59868000       0.82000000       1.59980819      -2.02067432       0.27908981
Cr       1.19570000       4.34545000       1.79008000      -1.12952066       0.08109972       0.11120959
Cr       2.49403000       1.84504000       2.42453000      -0.27557282       2.12519155       2.09611058
O        5.69974000       4.20059000       2.75177000      -0.73866935      -0.14676334      -1.39656018
O        1.83083000       0.92591000       0.97776000      -0.57330437       0.13226638      -2.85517141
O        7.02192000       2.19187000       1.02367000      -1.19971220       0.96146710       0.14210802
O        2.87998000       3.46130000       1.24850000      -0.15368759      -0.98090397      -0.48402519
O        8.68486000      -0.04028000       2.19293000       0.23392787       0.16747286      -0.28302261
O        4.28920000       1.43953000       2.23316000       1.92028859       0.15192083       0.93136712
O        0.39753000       2.56961000       2.45865000       0.11227884      -0.30749440       0.80714139
Zn       5.46116000       0.68471000       1.02199000       0.13505396       1.55336503       0.51530044
Zn       4.87243000       3.33808000       0.84974000      -1.46365472      -1.54811351       0.78500871
Zn       7.38166000       3.34332000       2.82853000       1.53276426      -0.16883391      -0.64855626
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.86736941 magmom=10.0012014 free_energy=-79.86736941 stress="0.00879644246897252 -0.0017293562482621394 0.015567437157799777 -0.0017293562482621394 -0.04797800643328424 -0.007345825801729238 0.015567437157799777 -0.007345825801729238 -0.004599009493922582" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.89972000       1.60249000       0.86562000      -1.02384786      -0.59494993       0.42905084
Cr       1.24648000       4.33287000       1.92816000      -0.55781048       2.03504822      -1.05162036
Cr       2.50557000       1.87567000       2.46142000      -0.12822805      -0.33416634       0.34038520
O        5.65825000       4.09428000       2.76370000      -0.35692224       0.71856756      -1.20311266
O        1.76489000       0.89296000       0.82394000       0.81866116       0.99637691      -0.17597362
O        6.77529000       2.29574000       0.97109000       2.02289710      -0.05558668       0.18099435
O        2.79466000       3.33240000       1.20149000       0.34129239       0.19791848      -0.37515744
O        8.80610000       0.05730000       2.23653000      -0.56771902      -0.00976464      -0.31264738
O        4.40123000       1.49091000       2.29121000      -0.63474448      -0.46419808       0.51246580
O        0.36971000       2.74639000       2.50376000      -0.23965851      -2.74947126       0.88824792
Zn       5.37182000       0.70178000       0.89595000       0.54868069       1.08836940       0.21357493
Zn       4.83648000       3.24728000       0.83580000      -0.18398631      -0.75216620       1.30240240
Zn       7.44412000       3.36016000       2.81630000      -0.03861439      -0.07597743      -0.74860999
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.56206365 magmom=9.9990335 free_energy=-79.56209708 stress="0.003073538975709912 0.002475287061684729 -0.002046690631625025 0.002475287061684729 -0.057597657219540424 -0.00975424692703143 -0.002046690631625025 -0.00975424692703143 -0.02106578680641799" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.93419000       1.55306000       0.93574000      -0.81659718       0.97204477      -0.39005213
Cr       1.24564000       4.41246000       2.00650000      -0.44778642      -0.61389204      -1.58966964
Cr       2.52103000       1.90753000       2.51997000      -1.98208255      -0.63732746      -1.05100676
O        5.52996000       4.11170000       2.49856000      -0.10577647       0.44321212       0.75658460
O        1.80887000       0.94665000       0.62337000       0.73148364      -0.25756715       2.32533557
O        6.92724000       2.38476000       0.95857000       0.86922739      -0.80932006       0.28569504
O        2.66357000       3.26765000       1.17100000       1.40500640       1.71335465       0.65936503
O        8.90017000       0.13377000       2.23204000      -1.70152582      -1.82136367       0.26025239
O        4.36768000       1.44841000       2.44593000       0.45577993      -0.96581082      -1.03450509
O        0.38016000       2.57161000       2.65130000       0.79100720       0.29627021      -0.39489223
Zn       5.30972000       0.78282000       0.78121000       1.11347828      -0.97783862       0.10087344
Zn       4.79054000       3.11811000       0.89525000       0.86446273       2.27197471       0.88022393
Zn       7.51127000       3.37009000       2.75859000      -1.17667712       0.38626336      -0.80820414
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.6038307 magmom=9.978715 free_energy=-79.60540032 stress="-0.043797716630618315 0.034621091232939806 0.0003939406815740748 0.034621091232939806 -0.028975520636931765 -0.017416840033570413 0.0003939406815740748 -0.017416840033570413 0.01361106681803355" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.91592000       1.53228000       0.98703000       2.38207398      -1.55228749      -0.54050386
Cr       1.21408000       4.47907000       2.00207000      -0.08855930      -1.31741452      -0.65940818
Cr       2.45559000       1.91871000       2.53603000       0.17213034       0.44310806       0.01519817
O        5.41089000       4.20907000       2.37008000       1.52749227      -0.69473734       0.74857137
O        1.93238000       0.87581000       0.75955000      -0.51808306       0.73258006       1.05460391
O        7.28181000       2.32048000       0.99728000      -3.00879168       1.07267019      -0.24252536
O        2.69431000       3.47066000       1.28192000       1.43892580      -1.30666741      -0.55903480
O        8.77841000      -0.06624000       2.26337000      -0.83002719       0.61041926       0.46082062
O        4.31323000       1.28064000       2.41173000       0.70317944       1.37276894      -0.44072196
O        0.56132000       2.44858000       2.68929000      -0.53211892       0.57401033      -0.46659039
Zn       5.31024000       0.81142000       0.68026000       0.56870254      -1.33505926       0.93064550
Zn       4.78296000       3.09971000       0.99466000      -0.85921078       1.25153076      -0.48250692
Zn       7.51342000       3.39421000       2.66301000      -0.95571343       0.14907841       0.18145191
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.90291653 magmom=9.9993507 free_energy=-79.90291653 stress="-0.041267371188443695 0.021330303966697352 0.0003483218096899595 0.021330303966697352 -0.039718571918884414 -0.023795243492545665 0.0003483218096899595 -0.023795243492545665 0.0018347633786668222" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.07134000       1.44392000       0.99043000      -0.81933669       0.43363314      -0.20730416
Cr       1.18258000       4.45671000       1.95995000      -0.33333143      -2.84524784       0.71184414
Cr       2.43327000       1.96315000       2.54673000       2.57424388      -0.39406762       0.98876439
O        5.60143000       4.16876000       2.42456000       0.06773881      -0.23049185       0.69241112
O        1.91702000       0.85045000       1.03804000      -0.25159260       2.01354575      -2.05145129
O        7.23513000       2.35822000       0.97220000      -0.54889324      -0.33402494      -0.77696170
O        2.82720000       3.48345000       1.37446000      -0.57916035      -0.53814532      -0.82100257
O        8.68242000      -0.10744000       2.36254000       1.18712404       1.46263568      -0.25760674
O        4.33621000       1.38472000       2.28507000       0.92551207       0.30390827       0.33510711
O        0.63234000       2.45630000       2.61758000      -1.68584072       0.40343754       0.58952631
Zn       5.34576000       0.77173000       0.63015000       0.07422076       0.28039159       0.62173520
Zn       4.74688000       3.15342000       1.06633000       0.12513436       0.40541895      -0.58449715
Zn       7.44627000       3.41095000       2.58043000      -0.73581889      -0.96099337       0.75943534
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.6770049 magmom=9.9990461 free_energy=-79.6770049 stress="-0.040321943330905954 0.03030024826835871 0.007180426490217826 0.03030024826835871 -0.05936592123189719 -0.024758708974415716 0.007180426490217826 -0.024758708974415716 -0.030452096795444642" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.05087000       1.40294000       0.99986000      -1.59558742       3.32369526       0.43715598
Cr       1.13839000       4.30604000       1.92677000      -0.11204085       1.16751287      -0.50001395
Cr       2.54252000       1.99206000       2.60154000      -1.02424685      -1.90965066       0.62832312
O        5.72430000       4.10348000       2.63254000      -2.35486424      -0.16489258      -0.33409870
O        1.83553000       1.01538000       1.05753000       1.42626975      -0.79960465      -1.08258832
O        7.03700000       2.33586000       0.80189000       0.43663455      -0.60549973       0.53577361
O        2.77099000       3.39636000       1.35385000       0.72843173       1.09198310      -0.83650726
O        8.87595000       0.07880000       2.37576000      -1.30117913      -2.58282106      -0.79311984
O        4.48073000       1.58048000       2.22410000      -0.17766146      -1.13629841       0.59852875
O        0.47377000       2.55388000       2.62111000       0.40215370      -0.29954368       0.74727281
Zn       5.39435000       0.74683000       0.61811000       0.02594883       2.66761272       1.24729951
Zn       4.72178000       3.23906000       1.10642000       1.35981165       0.60456721      -0.39710154
Zn       7.36298000       3.36466000       2.52955000       2.18632974      -1.35706039      -0.25092417
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.07099434 magmom=9.9994724 free_energy=-80.07099434 stress="-0.020010663795600434 0.011053343607746147 0.005761427242266748 0.011053343607746147 -0.03897073896186515 -0.013762560821159625 0.005761427242266748 -0.013762560821159625 -0.010628157070159641" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.92917000       1.52506000       1.02987000       0.51879014      -1.03018236      -1.12827801
Cr       1.09729000       4.21837000       1.86375000       0.94041346       2.24273421      -0.78629339
Cr       2.61526000       1.92457000       2.66651000      -0.88366200      -0.65539089      -1.79388796
O        5.45879000       3.97088000       2.76096000       1.52410851       0.90401190       0.16903593
O        1.91969000       1.03113000       0.90798000      -0.39720120      -0.59689522       0.68648663
O        6.99299000       2.18147000       0.73619000       0.88995668       0.26320444       0.89950504
O        2.73378000       3.46552000       1.25469000       1.59817121      -0.61481202       0.57633186
O        8.89872000      -0.08149000       2.26509000      -2.48505094       0.92618981       0.65975754
O        4.54040000       1.56588000       2.28881000      -0.67942313      -0.69204159       0.23114509
O        0.39058000       2.61809000       2.72435000      -0.01217703      -1.58496412       0.18253597
Zn       5.44100000       0.86087000       0.67065000       0.11196788       1.15469064       0.09362786
Zn       4.75797000       3.34308000       1.12178000      -0.67906277      -0.70018443       0.07701113
Zn       7.37217000       3.25779000       2.47733000      -0.44683081       0.38363962       0.13302232
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.40357468 magmom=9.9998124 free_energy=-80.40357468 stress="-0.03321036699651235 0.012265015101885577 0.0025002885874091515 0.012265015101885577 -0.007536996859915734 0.0026062563176805034 0.0025002885874091515 0.0026062563176805034 0.001381110310357114" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.89573000       1.55709000       0.99002000       1.74264436      -3.64677759      -0.36442893
Cr       1.08980000       4.26302000       1.77108000      -0.32580699       0.78843474       0.17782995
Cr       2.62788000       1.82469000       2.63743000      -1.88925628       0.64726208      -0.70927170
O        5.51597000       3.98986000       2.82376000       1.09507665       0.89083821      -0.10414430
O        1.92573000       0.92541000       0.89537000      -0.62560196      -0.02911219       0.55337798
O        7.11659000       2.09170000       0.84931000      -1.40387637       0.98454127      -0.06478962
O        2.82670000       3.42835000       1.28752000      -0.30938430      -1.08908039       0.26076327
O        8.64900000      -0.14102000       2.22504000       0.71970773       0.81670884       0.11575551
O        4.43694000       1.41394000       2.39154000       1.14765410      -0.16892593      -0.28984632
O        0.38346000       2.51236000       2.78468000       0.84795658       0.34541817      -1.13709314
Zn       5.48302000       1.02949000       0.73403000       0.17045806      -1.06438688      -0.33345708
Zn       4.76318000       3.40155000       1.14646000      -0.79979642       0.02916889       0.79331471
Zn       7.36715000       3.17904000       2.43968000      -0.36977516       1.49591079       1.10198967
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.46753615 magmom=9.9992695 free_energy=-80.46753615 stress="-0.018538296711113764 0.007550163691665823 0.006068553425242941 0.007550163691665823 -0.04961457746169604 0.001368526716427293 0.006068553425242941 0.001368526716427293 -0.01171923765847027" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.93923000       1.39820000       0.92201000      -0.31312130       0.80113686      -0.41638293
Cr       1.06792000       4.33771000       1.69370000      -0.37177339      -3.48492895       1.24404783
Cr       2.54933000       1.76225000       2.56845000      -0.95731921      -0.20092157       1.32727886
O        5.76147000       4.18250000       2.86943000      -1.55762430      -1.28576869       0.22467367
O        1.81128000       0.81810000       0.99105000       0.96799485       1.86551198      -1.84176880
O        7.11128000       2.16486000       0.92596000       0.48559331       0.35984038      -0.93294647
O        2.77148000       3.21588000       1.38393000       0.74623962       1.16592142      -1.20188113
O        8.63873000      -0.04824000       2.18515000       0.64696873      -0.84356353       0.34368444
O        4.41555000       1.27097000       2.43215000       0.16026421       0.64572905      -0.44816444
O        0.53993000       2.46043000       2.64596000      -0.27410412      -0.13782078      -0.14453244
Zn       5.53045000       1.12893000       0.77613000      -0.14098703      -1.20040691       0.12882811
Zn       4.72897000       3.45627000       1.20796000      -0.14248465       1.17176423       0.28456039
Zn       7.35140000       3.17968000       2.46337000       0.75035327       1.14350648       1.43260289
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.71383046 magmom=9.999872 free_energy=-80.71383046 stress="-0.04208523990715319 0.02244946041095047 0.016958452243818936 0.02244946041095047 -0.042018872286617756 8.485788535106304e-05 0.016958452243818936 8.485788535106304e-05 -0.024832709161698933" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.96169000       1.28635000       0.83967000      -0.23381579       3.00700923       0.47970473
Cr       1.04783000       4.24269000       1.67217000       2.29343343      -1.61080579      -0.42273244
Cr       2.44307000       1.71399000       2.55609000       2.02743768       0.94973065      -0.30991039
O        5.70236000       4.13273000       2.95529000      -0.57741324      -0.28677581      -0.03809799
O        1.82040000       0.86141000       0.85257000       0.31713664      -1.31647974      -0.25012637
O        7.20799000       2.28902000       0.82536000      -0.01227832      -0.61796797       0.48151838
O        2.75220000       3.19698000       1.29392000       0.58804391       0.77629148      -0.53605291
O        8.82705000      -0.10342000       2.17631000      -2.20070305      -1.03641124      -0.05854795
O        4.38263000       1.28309000       2.38928000       0.74301640       0.29461892       0.05049180
O        0.63057000       2.43259000       2.47068000      -1.96037471      -0.59560727       0.73943411
Zn       5.56719000       1.15936000       0.81721000      -0.55658496      -0.09950588      -0.36154648
Zn       4.68658000       3.56397000       1.28281000      -0.86724766       0.05782270       0.44550174
Zn       7.37275000       3.23758000       2.55491000       0.43934967       0.47808073      -0.21963622
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.78145385 magmom=10.0012777 free_energy=-80.78145385 stress="-0.04489176245380899 0.0128100150592336 0.01790768237254258 0.0128100150592336 -0.01780412280373727 -0.0018239796986557052 0.01790768237254258 -0.0018239796986557052 -0.012417779195945187" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.96172000       1.32260000       0.77915000       0.55588361      -0.93210222      -0.15148905
Cr       1.12654000       4.05002000       1.64678000      -1.01920645       2.34975384       0.05878122
Cr       2.45922000       1.71176000       2.52568000       1.55411325      -0.26760045      -1.78879035
O        5.52897000       4.04011000       3.01330000       1.18941960       0.92675993      -0.32675625
O        1.88030000       0.71068000       0.68095000      -0.31998567       0.21586697       0.82737635
O        7.31766000       2.27473000       0.80571000      -1.95158538      -0.26944031       0.72895000
O        2.75307000       3.31332000       1.09612000       0.71263704      -1.47845914       0.29882736
O        8.77435000      -0.31459000       2.12854000      -0.31387155       1.58922939      -0.37290205
O        4.40217000       1.38963000       2.35629000       0.50463067       0.01776464       0.23564548
O        0.47008000       2.33978000       2.40046000       0.76125308      -1.13859326       0.73137824
Zn       5.57898000       1.17783000       0.83683000      -0.08155786       0.28580550      -0.83588397
Zn       4.60517000       3.67247000       1.38657000      -0.82050729      -0.86945075       0.80884040
Zn       7.41502000       3.31966000       2.64198000      -0.77122305      -0.42953415      -0.21397739
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.99536613 magmom=10.0006681 free_energy=-80.99536613 stress="-0.032526362508010456 -0.00012369852201503303 0.007859388625776158 -0.00012369852201503303 -0.012849273533726002 -0.01343027950891942 0.007859388625776158 -0.01343027950891942 -0.0039393483577662754" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.07583000       1.30192000       0.71555000      -0.76737962      -1.18672783       0.09515017
Cr       1.15329000       3.99407000       1.62755000      -1.99744306       1.73417630       0.37237770
Cr       2.58224000       1.68612000       2.39798000      -0.98422785      -1.87926441      -1.00177727
O        5.56685000       4.11820000       3.03412000      -0.11253666      -0.12123718       0.53005743
O        1.86649000       0.57753000       0.67647000       0.63023176       1.17639641      -0.12672759
O        7.17240000       2.18617000       0.93565000       1.20986733       1.24437480       0.06272900
O        2.74966000       3.17842000       1.01265000       0.64940790      -0.32516161       0.83816869
O        8.73007000      -0.24481000       1.98771000       0.05798868      -0.40221123       0.36580651
O        4.45970000       1.50375000       2.37049000       0.62792463      -0.36667533      -0.17827131
O        0.48073000       2.15881000       2.41194000       1.23226683       1.37222939      -0.07226478
Zn       5.58293000       1.20693000       0.81134000      -0.52076734      -0.02303869      -0.55751307
Zn       4.49710000       3.73238000       1.51535000       0.65607003      -0.16867016      -0.22615132
Zn       7.41766000       3.37103000       2.70931000      -0.68140262      -1.05419047      -0.10158416
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.85717682 magmom=10.00024 free_energy=-80.85717682 stress="-0.017371549877005923 0.004372905657867905 0.010156811894979812 0.004372905657867905 -0.03459635799848516 0.006515172400148907 0.010156811894979812 0.006515172400148907 -0.012773454370955204" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.94747000       1.25537000       0.68231000       1.01808001       2.10212362       0.22435967
Cr       1.07607000       4.05405000       1.61619000       0.93602811      -1.10633503      -0.43263749
Cr       2.67020000       1.55631000       2.22626000      -1.69252417      -0.74782241       2.30704668
O        5.51243000       4.67643000       0.13117000      -0.53381047      -0.87631267       0.00603326
O        1.91654000       0.58226000       0.68015000       0.34242582      -0.08749919      -1.07600633
O        7.25184000       2.30267000       1.07362000       0.37972393      -0.09408701      -0.70252976
O        2.75069000       3.00610000       1.08383000       0.50240490       2.28215292      -1.00279167
O        8.76833000      -0.21346000       1.91593000      -1.38194679      -0.88913830       1.17954227
O        4.57271000       1.55204000       2.35512000       0.41612303      -0.32690594      -0.27564974
O        0.71791000       2.19110000       2.38817000      -1.07489137      -0.35353015       0.05926744
Zn       5.56979000       1.24484000       0.75442000       0.65031363       0.92008945      -0.07891736
Zn       4.42151000       3.77796000       1.63698000       0.78773514      -0.24662634      -0.15123479
Zn       7.38096000       3.36075000       2.77266000      -0.34966178      -0.57610894      -0.05648219
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.61781802 magmom=9.9997716 free_energy=-80.61781802 stress="-0.01828246007320593 0.008771807544528115 0.0037026634473282163 0.008771807544528115 -0.0033743649544084025 -0.0007745399563878095 0.0037026634473282163 -0.0007745399563878095 -0.021145238309047232" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.07953000       1.29032000       0.64927000       1.67215242       0.25017700       0.51568025
Cr       1.03828000       4.06037000       1.57407000       1.01158413      -1.25744928      -0.43593559
Cr       2.67402000       1.41352000       2.15644000      -0.18764150       3.04001394       1.23027228
O        5.43889000       4.57241000       0.27042000       0.23524552       0.43683946      -0.03861574
O        1.99812000       0.53047000       0.53511000      -0.37686469       0.03318407      -0.32160970
O        7.47857000       2.39735000       1.06665000      -1.69853708      -0.84904091      -0.26151736
O        2.75385000       3.15942000       1.07114000       0.40435757      -0.80372899      -0.31186055
O        8.68208000      -0.30967000       2.03388000      -0.30746074       1.17826261      -0.04541080
O        4.66376000       1.54060000       2.28227000      -0.81920059      -0.22850789      -0.06689373
O        0.80719000       2.21490000       2.33866000      -1.21017902      -1.58383356       0.24084871
Zn       5.59186000       1.32172000       0.68449000       1.42672944      -0.14725235      -0.35091631
Zn       4.38935000       3.81317000       1.75682000       0.16856077      -0.47681169       0.14872841
Zn       7.32142000       3.31898000       2.83573000      -0.31874623       0.40814759      -0.30276988
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.43925309 magmom=10.0015495 free_energy=-80.43925309 stress="-0.029977056915247182 0.002116987007528802 -0.012128472696285647 0.002116987007528802 0.005739873282764607 -0.0016789142814085433 -0.012128472696285647 -0.0016789142814085433 -0.013133935501750644" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.03105000       1.35941000       0.65910000      -1.04453774      -3.08756333      -0.34153163
Cr       1.06866000       3.97565000       1.50481000      -1.16223695       0.64877823       0.58057635
Cr       2.66206000       1.43526000       2.15641000      -0.65103012       1.71336585      -0.05791951
O        5.39936000       4.53250000       0.41824000       0.27784702       0.65252931      -0.28621162
O        1.97468000       0.42988000       0.32775000      -0.05678487       0.77524373       1.25078051
O        7.41948000       2.27515000       0.98088000      -0.98789447       0.27363775       0.60822258
O        2.74298000       3.23202000       1.01736000       0.90817244      -1.78700541      -0.27380906
O        8.62200000      -0.22239000       2.14753000       0.32063339      -0.86291371      -0.95287023
O        4.55523000       1.48209000       2.17537000       1.05390552      -0.36372369      -0.03172641
O        0.70440000       2.03304000       2.29140000       1.25146897       2.04640501       0.50664487
Zn       5.69936000       1.40972000       0.58405000      -0.06266578      -0.65121326      -0.09946550
Zn       4.36333000       3.82723000       1.90782000      -0.27056771      -0.50832307      -0.00754128
Zn       7.23630000       3.29602000       2.89108000       0.42369031       1.15078260      -0.89514907
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.36315458 magmom=10.0004042 free_energy=-80.36315459 stress="-0.03552944402694907 3.889036900868502e-05 -0.01930565254694297 3.889036900868502e-05 -0.00542716215373201 0.0007021481623157636 -0.01930565254694297 0.0007021481623157636 0.008671171429940767" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.09263000       1.27192000       0.65021000      -2.01212210      -0.91005653       0.08303078
Cr       1.07843000       3.91598000       1.46386000      -0.80289173       1.54183640       0.07367469
Cr       2.63783000       1.57132000       2.16467000       0.50447607      -1.92082984       0.66350483
O        5.41704000       4.62222000       0.53007000      -0.24727637      -0.56225526      -0.16901329
O        1.86619000       0.40237000       0.30871000       0.91195314       0.99682016       1.08293815
O        7.32049000       2.20600000       1.03408000       2.01817327       1.41214914       0.63893302
O        2.76297000       3.03019000       0.96341000       1.12430806       1.27438390      -0.48101241
O        8.69268000      -0.25002000       2.08085000      -0.06065445      -0.67293908      -0.71326562
O        4.54056000       1.34931000       2.05710000       0.68211486      -0.00904752       0.29435912
O        0.76141000       2.14303000       2.30164000      -0.64897929      -0.19055247       0.56616737
Zn       5.79397000       1.46005000       0.45227000      -2.39375372      -1.10185852      -0.39722671
Zn       4.32021000       3.81589000       2.07881000       0.07314968      -0.11525228      -0.94876008
Zn       7.16124000       3.32928000       2.90517000       0.85150260       0.25760190      -0.69332984
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.72861575 magmom=9.9978807 free_energy=-79.72868107 stress="-0.01844495315706457 0.027720565300611833 -0.006690938870801428 0.027720565300611833 -0.006007613795533921 0.009692583575614738 -0.006690938870801428 0.009692583575614738 0.01499160078119647" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.01976000       1.12426000       0.64073000      -0.10556954       2.27564102       0.24844622
Cr       1.06185000       3.94551000       1.43655000       1.43804559      -0.36641188      -0.72372946
Cr       2.65863000       1.62162000       2.20334000      -0.23798691      -2.17859767      -0.20541485
O        5.41471000       4.61240000       0.60306000       0.44693484      -0.55551162      -0.31323954
O        1.86212000       0.47176000       0.47951000       1.28163786       1.06727193      -0.09044112
O        7.56067000       2.35580000       1.17541000      -2.20716520      -0.76071437      -1.08407272
O        2.89159000       3.04285000       0.89647000       0.32197289       1.59220377       0.87024696
O        8.44926000       4.79474000       1.88974000      -1.83769017       0.85451768       1.10484875
O        4.59260000       1.23835000       1.99039000      -0.33660644       0.47236405      -0.08501326
O        0.78308000       2.28585000       2.39926000      -0.22404968      -2.09851566       0.26277657
Zn       5.78400000       1.45727000       0.31541000       0.35757478       0.05219305       1.47838669
Zn       4.27687000       3.79706000       2.20093000       0.11137474       0.17154933      -1.11417144
Zn       7.13242000       3.37642000       2.88197000       0.99152724      -0.52598963      -0.34862280
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.06162619 magmom=9.9996199 free_energy=-80.06162619 stress="-0.017078706869619053 0.026071871070707863 -0.010038870147767418 0.026071871070707863 0.01700991450392783 -0.009669768731405022 -0.010038870147767418 -0.009669768731405022 0.034597045350919155" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.96396000       1.12055000       0.66534000       1.45408790       2.58754929       0.02558609
Cr       1.11058000       3.96347000       1.37716000       0.33461242      -0.43948002       0.11329465
Cr       2.69765000       1.55425000       2.24587000      -0.72667263       0.55307863       0.83198682
O        5.49025000       4.49743000       0.61500000      -0.27272442       0.62535208      -0.23352479
O        2.02901000       0.65586000       0.66713000      -0.53190688      -0.58327738      -0.97114018
O        7.43125000       2.32160000       1.08645000      -1.04473786      -0.94128510      -0.66196138
O        2.96180000       3.32495000       0.96498000      -0.72265233      -1.23369503      -0.18253675
O        8.39425000       4.80003000       1.85046000      -0.67339144      -0.18062320       1.39858017
O        4.53168000       1.24209000       1.92500000       1.10532216       0.02156591       0.21627095
O        0.79041000       2.15591000       2.51466000      -0.51458090       0.09194740      -0.81887548
Zn       5.78268000       1.45039000       0.25663000      -0.36601733      -0.37274107       1.09957562
Zn       4.24426000       3.78855000       2.26457000       0.96596407       0.49788884      -0.06364255
Zn       7.15956000       3.39443000       2.83410000       0.99269725      -0.62628035      -0.75361316
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.36347228 magmom=10.0003118 free_energy=-79.36347228 stress="-0.07280459430356456 -0.0002947977356979294 -0.023862128471772544 -0.0002947977356979294 0.003892226711488412 -0.023536511624524137 -0.023862128471772544 -0.023536511624524137 0.016695161302905465" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.90552000       1.25773000       0.69319000       1.36930707      -0.67917233       0.73732595
Cr       1.17616000       3.95886000       1.30515000      -3.59408560       1.66404821       1.14253662
Cr       2.71898000       1.48856000       2.33746000      -0.24863391       1.67321047       0.63335765
O        5.52121000       4.47500000       0.57815000       0.11396401       0.14834080       0.08718263
O        2.11489000       0.73099000       0.72609000      -1.27219623      -1.57668259      -0.98058401
O        7.18738000       2.11514000       0.85922000       3.55560974       2.33097840       1.39774712
O        2.85944000       3.41861000       1.05323000       3.02385674      -2.34089624      -0.60532879
O        8.30145000       4.84263000       2.03168000       0.85084591       0.30929884      -0.33298238
O        4.54844000       1.29886000       1.91564000       0.18118120       0.06281776       0.41246547
O        0.75301000       2.09197000       2.51080000      -0.70691014       0.94178721      -0.83591943
Zn       5.74218000       1.40566000       0.24461000      -3.23729661      -1.87464609      -0.57622185
Zn       4.25611000       3.80393000       2.32423000       0.40865958       0.00830577      -0.87250243
Zn       7.24946000       3.37663000       2.73622000      -0.44430178      -0.66739021      -0.20707654
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.94477547 magmom=9.999826 free_energy=-79.94477547 stress="-0.02068633567593249 0.011914386492837782 -0.018114000949226685 0.011914386492837782 -0.01648341786239102 -0.008489289896895742 -0.018114000949226685 -0.008489289896895742 0.009801591207939813" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.94857000       1.37651000       0.75893000       2.42212064      -2.22464452      -0.23546896
Cr       1.10703000       4.02670000       1.28156000      -0.52654084      -1.26314861       1.60916085
Cr       2.72072000       1.48874000       2.45927000      -1.59773003       0.49559869      -1.59389569
O        5.56393000       4.50986000       0.56769000       0.37620224       0.08620360       0.28573877
O        1.98385000       0.54775000       0.66025000       0.74283920       2.18712791      -0.02582319
O        7.37025000       2.26914000       0.81818000      -2.80304729       0.76517765       0.33353755
O        2.96447000       3.13242000       1.06653000      -0.74910614       0.41026856       0.39613578
O        8.78006000      -0.22812000       2.15394000      -0.22089227      -0.15158506      -1.00083053
O        4.54067000       1.40420000       1.98214000       0.26818841      -0.15031921      -0.47930259
O        0.62096000       2.24795000       2.36826000       0.87631025       0.34863025       0.59675941
Zn       5.58351000       1.27266000       0.23748000       1.75738632       0.17949794       1.82106141
Zn       4.29562000       3.81989000       2.34406000      -0.13597563      -1.02809241      -1.56343639
Zn       7.34581000       3.32252000       2.60508000      -0.40975488       0.34528522      -0.14363642
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.68625278 magmom=9.9993869 free_energy=-79.68625278 stress="-0.002046659230592613 0.0016479925844140742 0.003468028236004079 0.0016479925844140742 -0.041303111935909735 0.002750691504785189 0.003468028236004079 0.002750691504785189 -0.020363639655226706" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.03049000       1.36368000       0.78848000      -1.31839886       0.37290044      -0.87623446
Cr       1.03418000       4.05111000       1.34044000       1.25881084      -0.07900210       0.26722479
Cr       2.66527000       1.51622000       2.46761000      -0.64620660       0.52156522      -1.77187548
O        5.64760000       4.54426000       0.60378000      -0.83118445      -0.45248105      -0.27324881
O        1.92579000       0.63142000       0.66305000       0.72201743       0.57071330       0.38912169
O        7.25166000       2.42487000       0.83765000       0.47898011      -1.95491074      -0.62201934
O        2.87166000       2.98560000       1.13032000      -0.17716871       2.23904900       0.23299372
O        8.89908000      -0.12306000       2.07701000      -1.27549845      -0.26451801       0.22516937
O        4.51924000       1.46897000       2.00131000       0.53528935      -0.52951318       0.62012141
O        0.63900000       2.43831000       2.33713000      -0.06287371      -1.71562828       1.48083392
Zn       5.51797000       1.17433000       0.30774000       1.25654490       1.51128510       0.86029405
Zn       4.32561000       3.78529000       2.28715000       0.72725023      -1.22881995      -1.20694060
Zn       7.39853000       3.29679000       2.49706000      -0.66756208       1.00936024       0.67455974
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.53859711 magmom=9.9983387 free_energy=-80.53859711 stress="-0.033108990564044566 0.011869890949041615 0.005143748980611764 0.011869890949041615 -0.018723243973577275 -0.0023570131413566562 0.005143748980611764 -0.0023570131413566562 -0.0008815735179650427" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.05941000       1.36747000       0.77673000      -1.72247899       0.59519150      -0.72917789
Cr       1.03579000       4.06004000       1.43160000      -0.21303984       1.26505080       0.41100287
Cr       2.60226000       1.58381000       2.37660000       0.10587799       1.86774199       0.77662736
O        5.57990000       4.47207000       0.58551000      -0.15188281      -0.50505593      -0.33326897
O        1.97018000       0.78263000       0.75587000       0.04391632      -1.32618088      -0.73025850
O        7.25998000       2.19304000       0.75974000       0.42331068       0.56272066       0.19063712
O        2.69676000       3.23703000       1.20095000       2.76140909      -0.67237398      -0.55606623
O        8.85094000      -0.10186000       1.99562000      -1.06742203      -0.96300461       1.13152914
O        4.50639000       1.45682000       2.12570000       0.03605171       0.07848314      -0.14829060
O        0.67490000       2.39929000       2.52553000      -0.58898898      -0.89653358      -0.25228221
Zn       5.53450000       1.16534000       0.42218000       0.88215978       0.88322985       0.75039428
Zn       4.38398000       3.69176000       2.17210000       0.40558313      -0.65178919      -0.85696555
Zn       7.40205000       3.31866000       2.43382000      -0.91449606      -0.23747977       0.34611918
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.67208126 magmom=10.0008237 free_energy=-80.67208126 stress="-0.059983042001957046 0.008218171866361064 -0.0036386074258711347 0.008218171866361064 0.0012433046045855771 -0.0028029648053144282 -0.0036386074258711347 -0.0028029648053144282 0.011694510203653074" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.01269000       1.36925000       0.73690000       0.70610142      -2.33631661       0.70577533
Cr       1.05044000       4.12282000       1.53404000       0.23777897       0.21052368       0.48817695
Cr       2.56640000       1.72890000       2.32217000       0.36587186      -0.03878232       1.34017036
O        5.50406000       4.33342000       0.50577000       1.00006303       0.88946362      -0.25571385
O        1.98709000       0.71597000       0.76904000      -0.55569467       0.72373108      -0.84387669
O        7.33561000       2.06327000       0.71124000      -1.82616679       1.99081698       0.55434838
O        2.81696000       3.40401000       1.17565000      -0.67061043      -1.53762672      -0.71588856
O        8.71640000      -0.22241000       2.05681000       0.19115374       0.54309594       0.15231483
O        4.45951000       1.45310000       2.22654000       1.04180181      -0.45425002      -0.38168710
O        0.65235000       2.29481000       2.63131000      -0.00321311       0.98860220      -1.73032651
Zn       5.59191000       1.20035000       0.55983000      -0.24280403      -0.42962076       0.24786203
Zn       4.46091000       3.57683000       2.02970000       0.79337162       0.17375611       0.00493278
Zn       7.35833000       3.32898000       2.40087000      -1.03765342      -0.72339318       0.43391203
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-81.28773563 magmom=10.0003052 free_energy=-81.28773563 stress="-0.02934226658888968 0.011679818808400879 0.008218547137097259 0.011679818808400879 -0.007389827036727161 -0.013874959009762627 0.008218547137097259 -0.013874959009762627 -0.006424708104191556" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.07004000       1.28173000       0.72884000       0.19532843       1.30896270       0.51215156
Cr       1.07941000       4.19586000       1.63514000       0.44397215      -0.56440805      -0.05082401
Cr       2.56601000       1.83826000       2.34018000      -0.52373569      -2.52747488       0.28301483
O        5.59034000       4.39098000       0.40395000      -0.56064303       0.92610851       0.24458004
O        1.88242000       0.72068000       0.68677000       0.24491032       0.92749658      -0.16976386
O        7.23374000       2.26402000       0.77019000       0.59897803      -0.37274457      -0.21299192
O        2.76462000       3.28489000       1.06631000       0.78733755       0.55369533       0.13763750
O        8.72123000      -0.23332000       2.11002000      -0.49228557       0.51518061      -0.32699839
O        4.51368000       1.39140000       2.24467000      -0.20809443       0.16449345       0.19858319
O        0.63981000       2.35097000       2.45332000      -0.59535734      -0.61222623      -0.10653119
Zn       5.63081000       1.20749000       0.68130000      -0.23951481      -0.75071670      -0.62843677
Zn       4.55710000       3.49021000       1.90731000       0.22571012       0.45069945      -0.50752990
Zn       7.27697000       3.30182000       2.39695000       0.12339427      -0.01906619       0.62710892
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.86182468 magmom=9.9990764 free_energy=-80.86182501 stress="-0.023032519574261414 0.024594331148287844 0.012106481001023978 0.024594331148287844 -0.03783432826509011 -0.02875019631543484 0.012106481001023978 -0.02875019631543484 -0.026668959692262163" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.93209000       1.28309000       0.76084000       0.46905053       2.09342730      -0.58734967
Cr       1.13071000       4.23614000       1.71772000       0.05081068      -0.40334015      -0.69795790
Cr       2.54359000       1.80685000       2.36505000      -1.25509375      -1.44034281      -0.56685198
O        5.58009000       4.59912000       0.34902000      -0.44875339      -1.71339272      -0.28531437
O        1.79735000       0.79826000       0.61635000       1.16405459      -0.27488691       0.21663786
O        7.25024000       2.36389000       0.77505000      -0.55220871      -0.97705106      -0.23046662
O        2.73326000       3.25155000       1.03634000       1.47516394       0.85881088       0.69585067
O        8.75261000      -0.14933000       2.07441000      -1.25064253      -0.99192429       0.05688849
O        4.49167000       1.37937000       2.30069000       0.21407743       0.59214790       0.18240198
O        0.57545000       2.36218000       2.24390000      -0.05420048      -0.26551296       1.44999733
Zn       5.65282000       1.18156000       0.75849000      -0.31480256       0.95860908      -0.44558858
Zn       4.65564000       3.43607000       1.77749000      -0.57269869       0.55143414      -0.36218677
Zn       7.20908000       3.27560000       2.43136000       1.07524294       1.01202161       0.57393955
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.7138274 magmom=10.0006424 free_energy=-80.71382745 stress="-0.03633316337554188 0.012840269301725165 0.00590534177516317 0.012840269301725165 -0.018721117922082215 -0.009825679145248954 0.00590534177516317 -0.009825679145248954 0.0013341986846198274" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.90904000       1.40020000       0.75237000       1.20580749      -1.25517937      -1.35906578
Cr       1.18791000       4.24485000       1.77000000      -0.53631309      -0.39487936      -0.72937904
Cr       2.46523000       1.68798000       2.36408000       1.43863250       2.28008937      -0.15080766
O        5.45284000       4.52946000       0.23973000       0.58958383       0.56408548      -0.00178668
O        1.86531000       0.76350000       0.59154000      -0.28652085      -0.09143960       0.83732882
O        7.23257000       2.23934000       0.72424000      -0.90851073       1.01780978       0.62712352
O        2.84874000       3.36895000       1.18445000      -1.09170884      -1.25321144      -0.24125620
O        8.67852000      -0.19885000       2.00673000      -0.09647716       0.27786893       0.38815864
O        4.44201000       1.49910000       2.41588000       1.07568156      -0.57176329      -0.45227051
O        0.53260000       2.38297000       2.25768000       0.12283534      -0.44545797       1.47027825
Zn       5.65520000       1.18819000       0.81831000      -1.28008914      -0.86757334      -0.42650775
Zn       4.73855000       3.40410000       1.59998000      -1.51353358       0.13411939       0.27029867
Zn       7.19028000       3.30045000       2.50900000       1.28061267       0.60553142      -0.23211427
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.21227634 magmom=10.0001985 free_energy=-80.2122765 stress="-0.044081459985812824 0.00902691262139281 0.024765628629749636 0.00902691262139281 -0.04051690592488267 0.021297505972195496 0.024765628629749636 0.021297505972195496 -0.0031624998231905297" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.93355000       1.49541000       0.66809000      -0.45606905      -2.65038844       1.27643654
Cr       1.21790000       4.22041000       1.79598000      -3.18920055       0.44840882       0.43488232
Cr       2.46216000       1.66008000       2.35912000       1.46442178       0.79909825       1.38293520
O        5.40266000       4.51482000       0.05892000       0.24026944       1.69912212       0.09923871
O        1.89383000       0.64746000       0.68785000      -0.20474111       1.29162568      -0.34915566
O        7.15090000       2.23993000       0.79296000       0.49058622       0.92008925       0.41903132
O        2.71620000       3.29206000       1.40577000       2.51101724      -1.35320342      -1.74267319
O        8.66617000      -0.21151000       1.98905000       0.41544358       0.95178046       0.39265071
O        4.50642000       1.55829000       2.47216000      -0.31633032      -0.66982521      -0.38178920
O        0.54917000       2.37967000       2.52202000       0.12877005       0.03338508      -1.18849539
Zn       5.58150000       1.15507000       0.87302000      -0.22027236      -1.68205327      -0.77088229
Zn       4.75633000       3.37001000       1.37336000      -1.85093767       0.20770487       0.73235264
Zn       7.24622000       3.37363000       2.60679000       0.98704273       0.00425582      -0.30453171
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.49688211 magmom=9.9998322 free_energy=-80.4968835 stress="-0.02256318691752564 0.00754323006159297 0.021460931943215633 0.00754323006159297 -0.05233758048356114 0.009993328121343662 0.021460931943215633 0.009993328121343662 -0.009880601117556889" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.92961000       1.45433000       0.64509000       0.21466504      -0.03297099       2.53485774
Cr       1.11893000       4.19939000       1.82796000       0.52266984      -0.69046532      -0.59558987
Cr       2.55159000       1.67289000       2.43514000      -0.97530546      -0.91456367       1.81156013
O        5.50529000       4.26600000       2.87815000       0.41144289      -2.07028636      -0.69572550
O        1.85269000       0.65940000       0.76685000       0.50946789       1.04897647      -0.43640039
O        7.19729000       2.40929000       0.95522000      -0.40992891      -0.19741201      -0.11164019
O        2.75124000       3.12994000       1.35510000       0.46202602       1.67933374      -1.88294157
O        8.79078000      -0.06893000       2.04892000      -1.54762372      -0.56680164      -0.10550587
O        4.49486000       1.50420000       2.46452000       0.46787876       0.11711737       0.08051662
O        0.62858000       2.39270000       2.60006000      -0.24108875      -0.11644629      -0.87171221
Zn       5.48574000       1.03922000       0.89748000       0.73723473       0.54450076       0.31897401
Zn       4.68964000       3.35003000       1.16179000       0.04389257       1.33267178       0.24804379
Zn       7.35890000       3.45623000       2.69690000      -0.19533091      -0.13365385      -0.29443666
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.57577744 magmom=10.0005576 free_energy=-80.57577744 stress="-0.027979515103407505 0.004645119778544705 0.015012435419254871 0.004645119778544705 -0.02241370649390018 -0.014561938432449758 0.015012435419254871 -0.014561938432449758 0.0010247860308810219" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.91879000       1.41899000       0.75314000       0.80941455       1.82139128       1.19223783
Cr       1.05883000       4.16819000       1.81477000       1.60749224       0.55073874      -1.32998834
Cr       2.58342000       1.66337000       2.55653000      -1.49934102       0.83195555      -1.71525980
O        5.56244000       4.19418000       2.65486000      -0.33035707       0.22172993       0.62248867
O        1.86298000       0.75190000       0.77815000       0.09174565      -0.37651929       0.11943749
O        7.23006000       2.47252000       1.04296000      -0.22504411      -0.71716666      -0.61788032
O        2.75792000       3.22881000       1.10650000      -0.23730933       0.15809488       1.47195979
O        8.75302000      -0.04376000       2.09027000      -1.06484440      -0.57948511       0.18185102
O        4.49807000       1.47386000       2.47637000       0.69208767      -0.24329059       0.16964152
O        0.67410000       2.39940000       2.50398000      -1.09188673      -1.45621618       0.43006997
Zn       5.45375000       0.95940000       0.91489000       1.00480021      -0.26779172      -0.62820987
Zn       4.65012000       3.39563000       1.01945000       0.84374440       0.94990178       0.19942551
Zn       7.43266000       3.50584000       2.75159000      -0.60050206      -0.89334260      -0.09577347
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.60859631 magmom=10.0000504 free_energy=-80.60859631 stress="-0.021852613685323853 0.007766180375161795 0.013952975508304209 0.007766180375161795 -0.02222755755992617 -0.0162749124606375 0.013952975508304209 -0.0162749124606375 0.007913535564929897" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.93514000       1.47287000       0.91747000      -0.06810435      -1.54883133      -1.72592099
Cr       1.08009000       4.16391000       1.73378000      -1.19425180       1.07060765       0.36571063
Cr       2.53321000       1.70655000       2.57142000      -0.08291130       0.03326987      -1.43073607
O        5.55216000       4.13826000       2.57194000      -0.12226604       0.60548253       0.36701808
O        1.87898000       0.74867000       0.80588000       0.15272148       0.10934815       0.10007653
O        7.25162000       2.36547000       0.99445000      -0.99278385       0.35123115       0.05459841
O        2.65338000       3.31381000       1.15939000       2.21947897      -1.19989997       0.32119661
O        8.65363000      -0.10141000       2.13332000       0.54973651       0.24591326       0.25549924
O        4.53318000       1.43029000       2.53102000      -0.45588974       0.17496967       0.00402972
O        0.58259000       2.26573000       2.46357000       0.44385869       1.38171230       1.58714056
Zn       5.48391000       0.88668000       0.90215000       0.71628640       0.69482417      -0.09781919
Zn       4.66067000       3.48285000       0.91120000      -0.32801764      -0.46407343       0.33752726
Zn       7.45898000       3.49489000       2.79289000      -0.83785733      -1.45455403      -0.13832078
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.44491536 magmom=9.9998277 free_energy=-80.44491537 stress="-0.0050650563393865745 -0.0014375372291039737 0.013437020937960252 -0.0014375372291039737 -0.037347092082845604 0.011737579874689432 0.013437020937960252 0.011737579874689432 0.016791161517865034" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.93876000       1.46160000       1.03301000       0.01910414      -0.94529141      -1.40654889
Cr       1.06700000       4.22362000       1.63685000       0.22587174      -1.20026677       1.09095383
Cr       2.47271000       1.76521000       2.49398000       1.56770876      -1.47184658       1.89599418
O        5.53055000       4.21821000       2.53852000       1.02186484      -0.15653427      -0.77025206
O        1.89130000       0.73222000       0.88527000      -0.24678425       1.68178756      -0.67997551
O        7.15407000       2.23598000       0.93094000      -0.21787944       0.54886423       0.67016716
O        2.78661000       3.22617000       1.38441000      -0.17565331       1.18639101      -1.58283880
O        8.73614000      -0.11178000       2.22183000      -0.41363204      -0.30941499       0.53350614
O        4.43227000       1.41984000       2.59895000       0.58907848      -0.18180054      -0.55899232
O        0.54868000       2.36638000       2.67081000      -0.26468908       0.68447298      -0.10818484
Zn       5.56794000       0.84401000       0.88122000      -0.52818467       2.19501346       1.00239816
Zn       4.65903000       3.56286000       0.79805000      -0.88717283      -1.57486211       0.64130637
Zn       7.43857000       3.39045000       2.83400000      -0.68963234      -0.45651255      -0.72753342
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.78658594 magmom=9.98327 free_energy=-79.78755586 stress="-0.026123551821085222 0.003626274565845918 -0.004911730815339582 0.003626274565845918 -0.02000825994077569 -0.009480377751621229 -0.004911730815339582 -0.009480377751621229 0.019666587735044302" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.91465000       1.37691000       1.07621000      -0.18902476       1.06407260      -0.20839586
Cr       1.06268000       4.26080000       1.57324000       1.16097949      -0.85112974       1.37398319
Cr       2.50324000       1.76972000       2.49111000       0.11330218       0.63894305       2.45319733
O        5.69531000       4.30728000       2.34968000      -0.31282121      -0.35633362       0.37503947
O        1.82017000       0.91635000       0.93946000      -0.01132210      -0.36297985      -0.87559674
O        7.04815000       2.16645000       1.00712000       1.15984303       0.56955645       0.62798316
O        2.85145000       3.30052000       1.40944000      -0.68543057       0.78266025      -1.04570358
O        8.87795000      -0.14878000       2.38076000      -1.40766244       0.21384384      -0.39397399
O        4.34250000       1.38437000       2.56910000       1.82368039      -0.39452234      -0.25091805
O        0.53790000       2.68274000       2.98186000      -0.37450542      -1.51662565      -1.38909527
Zn       5.65432000       0.90246000       0.90549000      -1.43434015      -0.00231720       0.25504413
Zn       4.61614000       3.58496000       0.68068000       0.12429991      -0.26385454      -0.06004576
Zn       7.37046000       3.21639000       2.84610000       0.03300165       0.47868672      -0.86151803
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-78.8877325 magmom=9.9068775 free_energy=-78.89145149 stress="-0.06391680938326672 0.02509556701677718 -0.0111495630120232 0.02509556701677718 -0.010522846215033224 -0.029186887046604448 -0.0111495630120232 -0.029186887046604448 0.0020712340056135716" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.87246000       1.33000000       1.08744000       1.28971576       0.81522084      -0.11934946
Cr       1.09957000       4.25271000       1.59208000      -1.63125812       1.43734026       2.25189997
Cr       2.56401000       1.78891000       2.60631000      -1.32138350       1.11756321      -0.15833603
O        5.79363000       4.32067000       2.20768000      -1.14303050      -0.35590039       0.50741336
O        1.76285000       1.02146000       0.93755000       1.37237394      -1.07608614       0.26192803
O        7.18636000       2.16359000       1.19337000      -1.27627982      -0.40301372      -1.16106893
O        2.74302000       3.50019000       1.23981000       2.55943764      -1.87586798      -0.12844019
O        8.86665000      -0.11308000       2.41839000      -0.80098754      -0.14544610      -0.87490838
O        4.45756000       1.31940000       2.49946000       0.20565627       0.62094879       0.60635845
O        0.42227000       3.31077000       0.05642000      -0.06138235      -1.86287985      -1.85043543
Zn       5.67650000       0.96753000       0.94542000      -0.46805585      -0.75444771      -0.35870047
Zn       4.58451000       3.59247000       0.56707000       0.72081932       0.67108385       0.15916100
Zn       7.29982000       3.07242000       2.82013000       0.55437475       1.81148494       0.86447808
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.58059731 magmom=9.989181 free_energy=-79.58185819 stress="-0.028992297345348958 -0.002210366643742253 0.0004071870738409916 -0.002210366643742253 -0.034133847548401326 -0.023314278997123666 0.0004071870738409916 -0.023314278997123666 -0.0038853938256143607" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.91065000       1.31752000       1.06305000       2.37893254       2.10716342      -1.26188128
Cr       1.07312000       4.28640000       1.71904000       0.54677315      -0.64981975       0.37999499
Cr       2.56606000       1.85697000       2.71155000      -1.00051297      -1.71763468      -2.48863547
O        5.66355000       4.25019000       2.18062000       0.20904112       0.03348448       0.22792728
O        1.91827000       0.90246000       1.01503000      -0.17609220       0.75459470      -0.37027195
O        7.20662000       2.07365000       1.15365000      -0.86463098       0.67649198      -0.48706831
O        2.85092000       3.42210000       1.13274000      -0.41906127       0.62111951       2.85526966
O        8.76142000      -0.04421000       2.28984000      -0.40451976      -1.63002291       1.23312496
O        4.56060000       1.39327000       2.56428000      -0.48172928      -0.09338886       0.31706874
O        0.52792000       2.66630000       2.88747000      -0.05361768      -1.41762259      -0.65306933
Zn       5.65931000       0.98365000       0.96580000      -0.96335909      -0.88846673      -0.29164638
Zn       4.60107000       3.63878000       0.45394000       0.75880308       0.81896808       0.49999482
Zn       7.24818000       3.02545000       2.83302000       0.46997335       1.38513336       0.03919227
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.95445821 magmom=9.9965288 free_energy=-79.95446298 stress="-0.018874401933852012 -0.003907400013660217 0.018245178134857477 -0.003907400013660217 -0.029294869598436725 -0.013379755316424602 0.018245178134857477 -0.013379755316424602 0.018106545491541854" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.02064000       1.37106000       0.95761000      -1.12068847      -0.59190444      -0.63525527
Cr       1.05384000       4.28692000       1.89164000       1.32608533      -1.41930702      -0.07006778
Cr       2.54040000       1.86106000       2.71432000       0.93514551      -0.99663305       0.05252440
O        5.57439000       4.23337000       2.14503000       1.23675744       1.40749542      -1.10723361
O        2.04478000       0.80731000       1.07846000      -0.77755900       0.62157468      -0.91026111
O        7.17908000       2.04566000       0.97182000       0.64823800       0.53598789       0.87600320
O        2.81443000       3.34580000       1.46889000       0.14306930       0.42321297      -0.67556493
O        8.70071000      -0.16421000       2.25933000      -0.09527618       0.12360758       0.40672318
O        4.50851000       1.45690000       2.71029000       0.22987471      -0.88899042      -0.44006504
O        0.59234000       2.35299000       2.55175000      -0.53849686       0.41850862       1.28333526
Zn       5.58418000       0.94829000       0.97470000      -0.60486400       0.06587579       0.52512225
Zn       4.64505000       3.72912000       0.36583000      -2.01095246      -0.78757622       2.09974143
Zn       7.20909000       3.05922000       2.85632000       0.62866668       1.08814819      -1.40500200
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.56386418 magmom=9.9720954 free_energy=-79.56524176 stress="-0.05345056456836797 0.02977726091532792 0.019246226127430956 0.02977726091532792 -0.014773776375653877 -0.021022777846540903 0.019246226127430956 -0.021022777846540903 0.02433776023428041" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.06996000       1.39090000       0.84402000      -1.89199774      -1.81412048       0.51784855
Cr       1.09407000       4.22461000       2.02350000       0.27483040      -0.43323844      -0.31895796
Cr       2.56620000       1.80307000       2.70275000      -0.62066908      -1.31084843       0.55297423
O        5.68370000       4.41848000       1.95907000      -0.53849096      -0.82401877       0.22899556
O        2.00105000       0.77374000       1.02196000       0.20666976       0.00178935      -0.44030388
O        7.29946000       2.10752000       0.97759000      -1.34733469       0.45905377       0.42954271
O        2.74538000       3.36597000       1.67768000       2.50530480       0.11471833      -1.94206481
O        8.76232000      -0.26449000       2.29513000      -0.90523830       0.55338250       0.13222062
O        4.44909000       1.38757000       2.75492000       1.12606636       0.47760600      -0.07617471
O        0.60713000       2.22717000       2.50234000       0.15071214       1.50506421       1.34061359
Zn       5.50015000       0.92011000       1.00395000       0.84756266       1.16705544       0.48058633
Zn       4.60657000       3.77480000       0.37418000      -0.87515275      -0.54747191       0.08468152
Zn       7.20710000       3.13675000       2.81264000       1.06773741       0.65102844      -0.98996175
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.03581491 magmom=9.9980585 free_energy=-80.03586701 stress="-0.026078654623693787 0.015932057264232427 0.012055418347295361 0.015932057264232427 -0.009589598799867847 -0.031552139847577036 0.012055418347295361 -0.031552139847577036 0.021700829071291363" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.02630000       1.32564000       0.78150000      -0.55547828       0.80769791       3.01913763
Cr       1.16518000       4.14595000       2.11143000       1.15878684       0.61990965      -1.36183068
Cr       2.58761000       1.69773000       2.70943000      -0.16216902       0.56239782      -0.39680267
O        5.71083000       4.43285000       1.83609000      -0.33241898      -0.61064219       0.43385972
O        1.93469000       0.68831000       0.91067000       0.16710700       0.35874544       0.41085997
O        7.26849000       2.20097000       1.06451000      -0.53905791      -0.20532275      -0.83055246
O        2.94615000       3.38432000       1.56093000      -0.45331348      -0.98443201       0.03729521
O        8.81518000      -0.26312000       2.32968000      -1.02449181      -0.04948869      -0.99782637
O        4.51355000       1.41443000       2.76286000       0.41959142      -0.16322991      -0.17574611
O        0.65582000       2.37321000       2.70585000      -0.03900456      -1.52998094      -0.15328008
Zn       5.47055000       0.95272000       1.05492000       1.08132335       0.92249279       0.30581904
Zn       4.52637000       3.78526000       0.39186000       0.02572790       0.06104564      -0.42947716
Zn       7.24732000       3.23926000       2.72291000       0.25339753       0.21080723       0.13854398
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.08934566 magmom=9.9994277 free_energy=-80.08974645 stress="-0.022767128452908205 0.010093015938483479 0.013332480665792025 0.010093015938483479 -0.0022594418698934993 -0.02595715083474023 0.013332480665792025 -0.02595715083474023 0.01641937986641229" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.85899000       1.29706000       0.89481000       1.98446104       0.27699628       0.62289449
Cr       1.29428000       4.09589000       2.12850000      -0.81165231       0.71473537      -1.43255392
Cr       2.61567000       1.61241000       2.69428000      -0.55440760      -0.04160378      -0.13588999
O        5.66096000       4.31432000       1.82067000      -0.46911824       0.48640118       0.54861859
O        1.85971000       0.60866000       0.83708000       0.61615296       0.29596036       0.96583046
O        7.19381000       2.22684000       0.98413000      -0.25908702       0.04802790      -0.42994102
O        2.95175000       3.20615000       1.49812000      -0.47907908      -0.11913354       0.26885518
O        8.82731000      -0.23323000       2.23269000      -0.59661030      -0.19732847       0.42971903
O        4.58911000       1.42829000       2.73875000      -0.38939255      -0.49543877       0.36142791
O        0.74587000       2.34992000       2.86755000      -0.78288024      -0.94940489      -0.34808821
Zn       5.50497000       1.03659000       1.12501000       1.23979409      -0.09847787      -0.23471717
Zn       4.44834000       3.80153000       0.37945000       0.77671221       0.40378148      -0.71951497
Zn       7.29802000       3.35864000       2.63007000      -0.27489298      -0.32451525       0.10335960
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.45368195 magmom=9.9654162 free_energy=-79.45503938 stress="-0.04109133914781938 0.010902796454037486 0.020286482312899323 0.010902796454037486 -0.01990333367495859 -0.004390830910069912 0.020286482312899323 -0.004390830910069912 0.01711289524141832" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.78482000       1.27416000       1.04668000       3.09658995       0.90066681      -1.00153436
Cr       1.37215000       4.08915000       2.07311000      -2.96654157      -0.14958004       0.11757258
Cr       2.62087000       1.51757000       2.68083000      -1.82656765      -0.87229720       0.96362573
O        5.51085000       4.27512000       1.92794000       0.09331543       0.42949323       0.06345545
O        1.87133000       0.50701000       0.87058000       0.84983244       0.53965246       0.58382658
O        7.15038000       2.23101000       0.78425000      -0.07167761       0.87031444       0.28359160
O        2.76054000       2.99839000       1.52255000       2.72054531       0.85586488      -1.66398529
O        8.82970000      -0.23025000       2.21611000      -0.54536127      -0.63024524       1.43926146
O        4.52781000       1.36169000       2.78230000       0.67434400      -0.04605329       0.15014502
O        0.75148000       2.21855000       2.93313000      -1.25170928       0.16719554      -0.88997698
Zn       5.60915000       1.12111000       1.19107000      -0.07162558      -0.39140474       0.08608399
Zn       4.40918000       3.83958000       0.32498000       0.09517314      -0.46518167       0.13889123
Zn       7.33026000       3.46704000       2.53831000      -0.79631731      -1.20842517      -0.27095701
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.85817905 magmom=9.9992399 free_energy=-79.85819015 stress="-0.007481052260028085 -0.01758358892163408 0.021047157149979057 -0.01758358892163408 -0.011031741956872775 -0.02766161385370279 0.021047157149979057 -0.02766161385370279 0.02018253700634701" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.87293000       1.29693000       1.14368000       0.98870372       0.41104698      -0.81242915
Cr       1.29462000       4.05224000       2.01332000      -0.99571968      -2.37190108       0.51933492
Cr       2.54861000       1.40316000       2.71378000       0.80805089       1.41355241      -0.08262776
O        5.39226000       4.34974000       2.03010000       1.47110442       0.29337729      -0.92504379
O        2.01210000       0.41879000       0.97365000      -0.18405462       1.68855863      -0.24051504
O        7.17967000       2.36118000       0.65500000       0.21417103      -0.30749628       1.11315945
O        2.84424000       2.97387000       1.37630000      -0.58163788       0.45868837       0.54933646
O        8.85512000      -0.24464000       2.45021000      -0.17195033       0.29098348      -0.13801033
O        4.48093000       1.29712000       2.86562000       0.98723988       0.22041484      -0.51562606
O        0.59338000       2.13566000       2.80378000       0.58503796       0.35304318      -0.38867369
Zn       5.72359000       1.18297000       1.26307000      -1.20256913      -0.37034157       0.28027887
Zn       4.37708000       3.85491000       0.27847000      -0.45838702      -1.00511345       0.95944012
Zn       7.30782000       3.50915000       2.42821000      -1.45998925      -1.07481282      -0.31862399
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.58071404 magmom=10.0002519 free_energy=-79.58071433 stress="-0.014892436233457242 -0.004832486855371795 0.013244146746695556 -0.004832486855371795 -0.018035041046580724 -0.0788994978886163 0.013244146746695556 -0.0788994978886163 -0.01828940428887826" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.04311000       1.33182000       1.15980000      -0.58139809      -1.45465495      -1.75183696
Cr       1.15159000       3.90889000       1.96889000      -0.09545489       1.93176320      -0.10814019
Cr       2.53647000       1.37803000       2.75239000       1.79361002       1.74451783      -0.13048647
O        5.52230000       4.45952000       1.96047000      -0.36836306      -0.80477097      -0.25827341
O        2.10182000       0.48872000       1.08249000      -1.07420637      -0.22684500      -0.28337616
O        7.28861000       2.42891000       0.73884000      -0.14106016      -1.25714696       0.05843001
O        2.75754000       3.06302000       1.35465000       0.71840295      -0.53949985       0.32974230
O        8.92945000      -0.23263000       2.62686000      -1.21494039      -0.71856478      -1.73156719
O        4.52535000       1.30426000       2.86338000       0.33761078       0.63322213       0.18995421
O        0.61213000       2.18118000       2.63164000       0.97162312      -0.02284839       2.84469669
Zn       5.78886000       1.22241000       1.34802000      -0.80975250      -0.32818050      -0.44579365
Zn       4.33468000       3.82794000       0.27405000       0.43537602       0.21232855       0.23752892
Zn       7.21184000       3.49634000       2.30451000       0.02855256       0.83067968       1.04912189
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.98760528 magmom=9.9994955 free_energy=-79.98771251 stress="-0.06868998359559636 0.01634019262927944 0.02046413999826604 0.01634019262927944 -0.02729395810192564 -0.0454644354962741 0.02046413999826604 -0.0454644354962741 0.009275005986905486" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.04435000       1.29973000       1.10129000       0.49448918      -1.35827023       0.26361643
Cr       1.00904000       3.87014000       1.91875000       1.27067807       1.82685935      -0.49126893
Cr       2.64197000       1.45391000       2.78567000      -0.34899842       0.42455313      -0.07843424
O        5.54950000       4.43539000       1.80962000      -1.53187698      -0.04313054      -0.21839987
O        1.99821000       0.54099000       1.15020000      -0.20113655      -0.12324045      -0.61298863
O        7.39815000       2.22684000       0.83990000      -0.85727284       0.00312381      -0.06439626
O        2.70705000       3.08661000       1.45473000       2.11279266      -0.24347344       0.19392323
O        8.86338000      -0.32114000       2.49277000      -1.22680779       1.00092216       0.03688337
O        4.58219000       1.42797000       2.88942000       1.05977355      -0.66463959       0.22284399
O        0.82245000       2.19688000       2.84855000      -1.59291594      -1.47765218       0.24529923
Zn       5.81328000       1.23814000       1.40869000      -0.41289975      -0.56906786      -0.52831405
Zn       4.31894000       3.81535000       0.28717000       0.33163041       1.19906582       0.31821119
Zn       7.11811000       3.51351000       2.23514000       0.90254439       0.02495002       0.71302455
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.4098786 magmom=9.9996879 free_energy=-79.4098786 stress="-0.07328988312247878 -0.014108160758651862 0.01882434715901704 -0.014108160758651862 -0.04879095757930061 -0.007929662937945175 0.01882434715901704 -0.007929662937945175 -0.01028800512753057" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.10216000       1.18522000       1.05691000      -2.03508830      -0.14771044       0.86908287
Cr       0.95383000       3.93719000       1.85225000       1.97589008      -1.23512713       0.55045418
Cr       2.74207000       1.55079000       2.81352000      -1.32336570      -1.47161813       0.48465250
O        5.34244000       4.39596000       1.67912000       1.81765865       0.32480636       1.89075804
O        1.89150000       0.53427000       1.14665000       2.22395118       0.02722053      -0.25581905
O        7.41011000       2.01128000       0.90886000      -0.39353719       1.75825106       0.44448783
O        2.88578000       3.07033000       1.61765000      -0.50515141       0.67216576      -0.15258043
O        8.72120000      -0.27028000       2.32353000      -0.01027471      -0.30713865       0.93223844
O        4.71239000       1.43291000       2.96926000      -0.40199103      -0.43354729       0.12320706
O        0.74506000       2.58651000       0.02956000       0.08350783       1.86818246      -2.31822490
Zn       5.81376000       1.21866000       1.43630000      -0.57158505      -0.82925345      -0.23942825
Zn       4.32324000       3.86153000       0.30102000      -0.62895935       0.40425763      -1.81419435
Zn       7.06209000       3.53033000       2.20849000      -0.23105501      -0.63048870      -0.51463393
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.75472038 magmom=9.9979618 free_energy=-79.75472464 stress="-0.039409373392599194 -0.0020188265313626527 0.027926787271217685 -0.0020188265313626527 -0.03733696180145884 -0.0021981033266117176 0.027926787271217685 -0.0021981033266117176 0.004716019926833775" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.04173000       1.09445000       1.04184000       0.58724746       2.98254489      -0.20124989
Cr       1.03664000       3.94107000       1.81115000       1.02341154      -0.51498816       0.58738174
Cr       2.76921000       1.57228000       2.86514000      -1.90243006      -1.65001028       0.28451527
O        5.41226000       4.39587000       1.87347000      -0.55593207       0.18697669      -0.55558729
O        2.09814000       0.48612000       1.12942000      -0.11722469       1.49438583      -0.19360245
O        7.41100000       2.09847000       1.06289000      -0.08537117      -0.68149591      -0.54155297
O        2.89873000       3.16500000       1.76881000       0.72847357       0.28591936      -1.22300965
O        8.71881000      -0.27604000       2.31489000       0.17275037      -0.83048688       0.68817358
O        4.61465000       1.85597000       0.05583000      -0.24653627       0.68721938      -0.25798768
O        0.83360000       2.27584000       2.87673000      -0.63852103      -1.99570694       0.21891438
Zn       5.78140000       1.14931000       1.45014000      -0.15755158      -0.18777309       0.15878994
Zn       4.30709000       3.94390000       0.23828000      -0.05559493       0.15662070       0.53794704
Zn       7.00301000       3.51054000       2.16132000       1.24727886       0.06679440       0.49726798
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.05683029 magmom=9.9989344 free_energy=-79.05707331 stress="-0.08192403310345446 0.03019359467737404 0.034080517835003474 0.03019359467737404 -0.047594101343161985 -0.011910029632358494 0.034080517835003474 -0.011910029632358494 0.010183500406998326" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.03460000       1.14919000       1.02123000       3.25084445      -0.18818655       0.79261192
Cr       1.21582000       3.91778000       1.80119000      -1.52411218       2.06532612       0.20287158
Cr       2.69336000       1.50580000       2.93529000      -0.27515890       1.31055559      -1.46186863
O        5.45609000       4.47096000       2.05397000       0.45588789      -0.37150296      -0.83018181
O        2.31593000       0.61452000       1.13239000      -1.32586768      -1.03877453       0.99118308
O        7.45353000       2.04371000       1.11729000      -2.86760263      -0.01947823      -0.44039763
O        2.94326000       3.30128000       1.71722000       1.99767676      -1.49417487      -0.71811755
O        8.53073000       4.78141000       2.40282000      -1.00016891       0.49284964      -0.68086684
O        4.48938000       1.90623000       0.13436000       1.79513918       0.38659115      -0.45424262
O        0.76027000       2.25184000       2.68252000      -0.45055891      -2.21492700       0.85358817
Zn       5.72357000       1.05250000       1.47246000      -0.55526843       1.73050663      -0.21298572
Zn       4.26853000       4.04509000       0.17831000      -1.30621213      -1.16061851       1.51722675
Zn       6.99767000       3.48844000       2.13092000       1.80540149       0.50183352       0.44117929
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-78.8265552 magmom=9.9989032 free_energy=-78.8265552 stress="-0.04770323090336783 0.0037450316351539162 0.03611143602327118 0.0037450316351539162 -0.047496748730488036 -0.03385337061210973 0.03611143602327118 -0.03385337061210973 -0.029682871746220904" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.00645000       1.20576000       1.03730000      -1.13086532      -2.08494473      -0.70123424
Cr       1.35260000       3.98171000       1.82300000      -1.49133976      -0.44135375       0.78776716
Cr       2.61805000       1.47772000       2.93951000       2.89816167       1.28220910       0.11005319
O        5.52251000       4.45866000       2.07984000      -0.38549013      -0.76973575      -0.04132332
O        2.30900000       0.59961000       1.29539000      -0.49993014      -0.56163946      -1.58249394
O        7.20889000       1.85475000       1.03296000       2.17408104       1.56885084       0.00785870
O        3.09245000       3.23021000       1.52859000      -1.84262662      -0.63661203       0.85311763
O        8.66090000       4.75065000       2.34912000      -1.33099668       0.14480130      -0.07500696
O        4.54404000       2.04708000       0.09439000      -0.39332289      -0.87029739      -0.73796278
O        0.66018000       1.96030000       2.63216000       0.97297051       2.51008777       1.57213812
Zn       5.62598000       1.03507000       1.48576000      -1.30573959       0.92566167      -0.05818227
Zn       4.17922000       4.10349000       0.19007000       1.04163833      -0.46411574       0.19595976
Zn       7.09112000       3.48866000       2.12821000       1.29345955      -0.60291183      -0.33069104
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.17641939 magmom=10.0000709 free_energy=-79.17641954 stress="-0.06329682236242004 0.005302199364111455 0.0451331923342468 0.005302199364111455 -0.0463656902338941 -0.03101544952964527 0.0451331923342468 -0.03101544952964527 -0.021425026288836985" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.00796000       1.16305000       1.03594000       0.44203931      -0.22712241       0.10719941
Cr       1.37764000       4.02665000       1.90484000      -3.65348415      -1.86559642       1.59348638
Cr       2.69753000       1.51297000       2.91580000      -1.36340704      -0.84220803      -1.10019361
O        5.51304000       4.29161000       2.06450000      -0.52112187       0.82659380      -0.71178120
O        2.22294000       0.50297000       1.25897000       0.84817088       2.17477855      -1.78077063
O        7.30954000       1.91588000       0.95746000      -0.89449724       0.27043102       0.35190048
O        2.86730000       3.05406000       1.50070000       2.23062314       0.12870404       0.66267987
O        8.61705000       4.77147000       2.25361000      -0.55545404       0.53241005       0.96567918
O        4.57937000       1.53772000       2.97254000       0.37337461      -0.37655205       1.45760596
O        0.72656000       2.03967000       2.79073000       0.23854861       0.80416309      -0.39438116
Zn       5.48394000       1.07930000       1.47756000       2.15051232      -0.05015889      -1.75080905
Zn       4.13032000       4.12703000       0.22768000       0.96332587      -0.78531979       0.77059433
Zn       7.25900000       3.46008000       2.11088000      -0.25863041      -0.59012295      -0.17120994
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.18634488 magmom=9.9999679 free_energy=-79.18634505 stress="-0.043952288253237756 -0.0019583372327785747 0.021228828924626887 -0.0019583372327785747 -0.043939605506693964 -0.00558533450296618 0.021228828924626887 -0.00558533450296618 -0.02673820849951576" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.00673000       1.12217000       1.02781000       1.52213671       2.32578467      -0.09708767
Cr       1.23801000       3.98617000       2.04004000       0.49245599       0.26099670      -0.75602617
Cr       2.71397000       1.52206000       2.84167000      -1.46478599      -0.04679842      -0.26360418
O        5.40649000       4.28924000       1.90590000       0.45591755       0.36461653      -0.21938898
O        2.21718000       0.58752000       1.00820000      -0.88164345      -1.62969420       1.22207017
O        7.39089000       1.99941000       0.93202000      -1.49953771      -0.56048213      -0.25220795
O        2.82883000       2.98807000       1.61692000       1.39023953       1.97325397      -0.70637768
O        8.91947000      -0.28895000       2.31103000      -0.80501663      -0.46574534       0.79433982
O        4.48914000       1.95017000       0.03720000       0.82946599       0.23360706      -0.65359538
O        0.83216000       2.27357000       2.90827000      -1.39132108      -1.79325710      -0.03811268
Zn       5.43877000       1.11511000       1.39981000       1.94521952      -0.44462359       0.26339823
Zn       4.13834000       4.11428000       0.29636000       0.93758149      -0.71341768       0.19347017
Zn       7.40231000       3.40587000       2.09008000      -1.53071192       0.49575953       0.51312229
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.53178068 magmom=9.9999623 free_energy=-79.53178071 stress="-0.021417088000489193 -0.007594351616443211 0.009867518720942256 -0.007594351616443211 -0.016819659393447067 -0.014527009736528545 0.009867518720942256 -0.014527009736528545 -0.010260713167685238" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.05025000       1.20179000       1.02862000      -0.67016228       0.62946531       1.50988490
Cr       1.13131000       3.95224000       2.11933000       1.36242526       1.13091164      -0.91492979
Cr       2.65564000       1.52590000       2.76233000       0.79282294       0.10276249       0.22805079
O        5.43392000       4.36474000       1.74626000       1.16285341      -0.28457567       1.09890164
O        2.06053000       0.43980000       0.97229000      -0.41487380       1.12013888       0.66641375
O        7.28054000       1.94040000       0.88624000       0.49101210       0.66477317       0.41822839
O        2.91845000       3.22367000       1.67715000      -0.87755740      -0.94063706       0.29346405
O        8.84479000      -0.23188000       2.45299000      -0.43295642      -0.89393432      -1.02849235
O        4.59780000       1.44669000       2.99891000      -0.97405477       0.24450016      -0.53045850
O        0.75148000       2.24863000       2.96758000      -0.35542416      -1.36435700      -0.55156686
Zn       5.51172000       1.11525000       1.34433000       1.16256495      -0.26001667       0.25267805
Zn       4.19453000       4.06853000       0.35613000       0.76999122      -0.42780707      -1.51803623
Zn       7.43949000       3.37810000       2.09449000      -2.01664104       0.27877615       0.07586217
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.35166345 magmom=9.9993569 free_energy=-79.35166482 stress="-0.09963322804591508 0.01420409264781103 0.019942301413714402 0.01420409264781103 -0.025377231094346028 -0.01777712208519077 0.019942301413714402 -0.01777712208519077 0.011081914365430242" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.02731000       1.29537000       1.10704000      -1.33243312      -2.83979239       0.35940261
Cr       1.10609000       3.98265000       2.15186000      -0.97597666       0.68068056       0.53359266
Cr       2.63062000       1.53826000       2.69415000      -2.30152845      -0.17597750       0.10844172
O        5.64841000       4.37465000       1.79455000      -1.22394647      -0.32316081       0.16603812
O        1.79882000       0.42103000       1.06114000       1.77169136       1.35480992      -0.46349483
O        7.28975000       1.96479000       0.90333000      -0.47917404       0.72266777      -0.18849013
O        2.80353000       3.33618000       1.81693000       2.13400019      -1.08941177      -0.63533514
O        8.79179000      -0.30617000       2.44767000      -0.26903697       0.54491010       0.25677691
O        4.43226000       1.51393000       2.79336000       2.90139561      -0.80821940       0.71379120
O        0.66492000       2.08861000       2.85993000       0.57076242       1.44617043      -0.78316845
Zn       5.65268000       1.09454000       1.31437000      -0.21158949      -0.03470531      -0.14170492
Zn       4.29496000       3.99819000       0.34536000       0.52859496      -0.20392923      -0.35566749
Zn       7.36834000       3.37028000       2.10722000      -1.11275935       0.72595763       0.42981774
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.68289994 magmom=9.9994719 free_energy=-79.68289994 stress="-0.07024117397481874 0.013888969930723884 0.015074056278477434 0.013888969930723884 -0.04692041752704123 -0.03970558307625007 0.015074056278477434 -0.03970558307625007 -0.006226802576246905" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.96197000       1.25320000       1.19785000       0.61608240      -0.63945640      -1.97238067
Cr       1.07453000       4.06205000       2.19982000       1.57250808      -0.33043916      -0.58729300
Cr       2.54328000       1.54935000       2.63170000       1.65699328      -0.05752747       1.11950751
O        5.62211000       4.33354000       1.89923000      -1.11956658       0.44565174      -0.36534240
O        1.80621000       0.57901000       1.08504000       1.00402109      -0.04142142      -0.58070827
O        7.30064000       2.09581000       0.86267000      -0.31728763       0.18272574      -0.76882754
O        2.87855000       3.27205000       1.90775000       0.41201207       0.62723804      -1.00449156
O        8.76723000      -0.28160000       2.47427000      -1.04524274       0.15223090       0.33384685
O        4.59259000       1.43524000       2.74996000      -0.48845215      -0.28826468       0.97315996
O        0.68570000       2.17185000       2.65343000      -0.81022864       0.15661224       2.11036488
Zn       5.78141000       1.06922000       1.27276000      -1.27060630      -0.19627176      -0.26034073
Zn       4.42346000       3.91265000       0.30613000      -0.46192300      -0.66052348      -0.02095277
Zn       7.23982000       3.39901000       2.14786000       0.25169012       0.64944573       1.02345773
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.50431738 magmom=9.9993247 free_energy=-79.50431756 stress="-0.00602759496963445 -0.011354464809826291 0.011803839429735861 -0.011354464809826291 -0.024137831421288457 -0.029228936861291143 0.011803839429735861 -0.029228936861291143 0.002519331787518242" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.87739000       1.18440000       1.17423000       1.67653096       2.84844977      -0.07185787
Cr       1.12505000       4.12081000       2.22312000       1.24874025      -0.42437298      -0.93561576
Cr       2.55134000       1.57621000       2.62680000       1.35254068       0.87247712       1.42236124
O        5.41316000       4.37283000       1.91442000       1.52666032       0.05512446      -0.51815508
O        1.96614000       0.66011000       1.00833000      -1.00265853      -0.56226757       0.19429227
O        7.29571000       2.23986000       0.69397000      -0.65726851       0.22101709       0.71703982
O        2.94409000       3.29010000       1.85306000      -0.52439576       0.02985855      -0.73482153
O        8.69264000      -0.24022000       2.53560000      -0.04024482      -0.88026602      -0.80011969
O        4.65815000       1.31981000       2.89369000      -0.70588855       0.61457580      -0.26015340
O        0.62716000       2.30376000       2.74326000      -0.03288931      -1.74938266       0.23900396
Zn       5.83659000       1.03790000       1.22349000      -1.42594286       0.48778528       0.30395740
Zn       4.51811000       3.79341000       0.27011000      -1.64967440      -0.87187478       0.33344530
Zn       7.12435000       3.45292000       2.23485000       0.23449052      -0.64112407       0.11062334
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.56495501 magmom=9.9788349 free_energy=-79.56649245 stress="-0.03864186786041511 0.012586273328549122 0.010180457827337184 0.012586273328549122 -0.016709484524017344 -0.033348611904798056 0.010180457827337184 -0.033348611904798056 0.039077709134675696" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.87363000       1.27292000       1.12234000       1.79681435       1.12424960      -0.30130836
Cr       1.25005000       4.13364000       2.20555000      -2.13272488       0.29150449      -0.04620887
Cr       2.64534000       1.64905000       2.70203000      -2.34680900      -0.83575066       0.57078477
O        5.44980000       4.41636000       1.82633000      -0.28644596      -0.27376978       0.02225847
O        1.94024000       0.59947000       0.95731000      -0.36634409       0.40666836       0.70528942
O        7.20547000       2.39436000       0.65866000      -0.55406880      -0.89941045       0.70504067
O        2.82004000       3.31368000       1.68935000       2.24884467      -1.05959868      -0.99173071
O        8.73576000      -0.30540000       2.47220000      -0.11474759       0.61298972      -0.19722732
O        4.51846000       1.31178000       2.99524000       1.11966741      -0.97535672      -0.87080202
O        0.63946000       2.23343000       2.83863000       0.31736107      -0.49160642      -0.50580872
Zn       5.81681000       1.03247000       1.18601000      -0.77058865       0.75550161       0.15625129
Zn       4.53336000       3.63596000       0.25069000      -0.51598792       1.94479357       0.50751225
Zn       7.02816000       3.47302000       2.33724000       1.60502940      -0.60021463       0.24594913
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.27829543 magmom=9.9671864 free_energy=-79.28019837 stress="-0.05771011886556671 0.0047320650055512285 0.012387789175259449 0.0047320650055512285 -0.015057123757026426 -0.038767293395522255 0.012387789175259449 -0.038767293395522255 0.0013394241946486905" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.96123000       1.44323000       1.04187000       0.43708645      -2.44109593       0.25455701
Cr       1.29806000       4.14791000       2.17938000      -1.11506229      -0.54121744      -0.34376853
Cr       2.63296000       1.68798000       2.82117000      -1.42426132      -2.87765000      -1.43340746
O        5.45784000       4.39853000       1.73088000      -0.00716216      -0.43794844       0.28095967
O        1.80598000       0.53263000       0.99788000       1.08897550       1.90518467      -0.11995719
O        7.06649000       2.38035000       0.77744000       1.46173733      -0.13043996      -0.04805972
O        2.85933000       3.16335000       1.41977000       0.49137246       0.38999679       1.34994159
O        8.86496000      -0.25914000       2.35953000      -1.90797368       0.27944596       0.61801553
O        4.47145000       1.14875000       2.89383000       0.84447231       0.40638810      -0.79621874
O        0.76846000       2.13872000       2.78644000      -1.12573058       2.13677957      -0.64444622
Zn       5.75145000       1.06234000       1.15765000      -0.88944231      -0.48113098       0.56317080
Zn       4.52572000       3.55412000       0.25434000       0.43327997       1.30906023       0.12212754
Zn       7.00678000       3.45993000       2.46749000       1.71270832       0.48262743       0.19708573
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.78321119 magmom=9.9999733 free_energy=-79.78346669 stress="-0.03502324824961021 -0.005105737022872928 0.020951295084582478 -0.005105737022872928 -0.007059841588720804 -0.03962688036747066 0.020951295084582478 -0.03962688036747066 -0.00010807834027283293" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.01809000       1.48624000       0.94873000      -1.71958755      -1.38196369       0.46823748
Cr       1.25643000       4.16762000       2.13522000      -0.18667662       0.19605417      -1.12711727
Cr       2.54960000       1.58348000       2.85628000       0.92602758      -0.16181688      -2.37154708
O        5.46566000       4.29051000       1.70722000       0.86755087      -0.10958955       0.59551952
O        1.82532000       0.64497000       0.99122000       0.96232871       0.40720368       0.37762344
O        7.23639000       2.30101000       0.90898000      -0.20518174       0.21272913       0.04849964
O        2.90271000       3.05432000       1.44219000       0.08173119       0.88445753       0.83577912
O        8.80168000      -0.15074000       2.35365000      -0.49008071       0.10113627       0.12944858
O        4.49626000       1.04813000       2.65614000      -0.74096914       1.32050274       1.41315830
O        0.72571000       2.38709000       2.62145000      -0.78421760      -1.31462616       1.20144689
Zn       5.64717000       1.07514000       1.15060000       0.65404206      -0.19967960      -0.57716788
Zn       4.53799000       3.54894000       0.25784000      -0.58879527       0.02685254      -0.78416698
Zn       7.07711000       3.45951000       2.61240000       1.22382822       0.01873983      -0.20971374
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.45744243 magmom=9.982073 free_energy=-79.45930715 stress="-0.04501257589440417 -0.0037751036006129697 0.0219444564497792 -0.0037751036006129697 -0.01835825029409891 -0.027170007685085304 0.0219444564497792 -0.027170007685085304 0.012730928653680678" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.01355000       1.45097000       0.91226000      -0.22764252       0.03753925       1.56845105
Cr       1.19262000       4.18903000       2.04106000      -0.23708056      -0.43236861      -0.69852515
Cr       2.54426000       1.49744000       2.75432000      -0.83969442       3.32458866      -0.36093261
O        5.60657000       4.18563000       1.78715000      -0.59022203       0.76111776      -0.23981816
O        1.95806000       0.71250000       1.04056000      -0.32144291      -0.97348261       0.14730870
O        7.39847000       2.26458000       1.02950000      -3.03865327       0.50248043      -0.06433438
O        2.85791000       3.12937000       1.66048000       0.74878115       0.21548131      -0.93920995
O        8.75551000      -0.05373000       2.36806000       0.17957940      -0.93058872      -0.84876515
O        4.37895000       1.19488000       2.66805000       2.35381878      -0.77884069       0.51547945
O        0.55193000       2.47500000       2.61574000       0.37482634      -1.93807803       0.93669241
Zn       5.58068000       1.06725000       1.12470000       1.02781676      -0.36392017      -0.13719644
Zn       4.52589000       3.55746000       0.22758000      -0.66265700       1.11777217       0.24443230
Zn       7.20117000       3.45686000       2.73395000       1.23257028      -0.54170075      -0.12358208
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.00534546 magmom=10.0000536 free_energy=-80.00534554 stress="-0.010466606535318631 -0.006666546716095984 0.015686435723578872 -0.006666546716095984 -0.021604711260058352 -0.015986178787961002 0.015686435723578872 -0.015986178787961002 0.022479512959074632" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.06087000       1.41475000       0.96405000      -0.91461718      -0.85090855       0.77488682
Cr       1.12532000       4.15988000       1.92736000       0.00326353      -1.52957389       0.62334354
Cr       2.54328000       1.59696000       2.64098000       0.16182941       0.02679022       1.63052364
O        5.63379000       4.24799000       1.83147000      -0.45533208       0.48622052      -0.17465791
O        2.00101000       0.60793000       1.08487000      -0.16191647       1.77411432      -1.66971575
O        7.17540000       2.24918000       1.10837000       0.77826064      -0.08174432      -0.31089885
O        2.83652000       3.25289000       1.71622000       0.93244724      -0.45928621      -1.14869105
O        8.84060000      -0.10703000       2.27259000      -1.31113883      -0.60255689       0.65072988
O        4.49639000       1.23165000       2.80374000      -0.69373456       0.24210583      -0.81333841
O        0.49858000       2.29401000       2.72357000       1.11539085       0.93900741      -0.57715557
Zn       5.58147000       1.03520000       1.09385000       0.86584476      -0.87770493       0.95173817
Zn       4.48944000       3.62464000       0.20836000       0.35140295       1.41648777       0.40051291
Zn       7.35643000       3.42677000       2.83252000      -0.67170026      -0.48295128      -0.33727742
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.22850637 magmom=10.0000985 free_energy=-80.22850637 stress="-0.018278987110283015 0.0132377166254054 0.013052840023066701 0.0132377166254054 -0.008337442193689013 -0.012519583415206955 0.013052840023066701 -0.012519583415206955 0.0510573788607364" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.86363000       1.35637000       1.06519000       2.13898953      -0.73606293      -0.65912905
Cr       1.08486000       4.07231000       1.84333000       1.09774045       1.02667640      -0.08992378
Cr       2.55946000       1.70265000       2.61124000       0.27908136      -1.82365950       0.86111444
O        5.56459000       4.38769000       1.83214000       0.39181004      -0.93799332       0.04162084
O        1.94929000       0.70569000       0.92656000      -0.74057341       0.21594054       0.38815483
O        7.14945000       2.22055000       1.11862000       0.48949610       0.70795966      -0.01770787
O        2.86242000       3.29994000       1.57878000       0.34121168      -0.11063444      -1.10589149
O        8.78209000      -0.25820000       2.27259000      -1.05645610       0.72845535       0.66280157
O        4.47705000       1.30875000       2.78704000       0.30106321       0.49904636      -0.19261208
O        0.63613000       2.25869000       2.73159000      -1.26907176       0.24575640      -0.00716307
Zn       5.62076000       0.96414000       1.10763000      -0.72269428       0.73738326       0.17376584
Zn       4.47282000       3.75880000       0.21066000       0.31331892       0.30209070       0.08440993
Zn       7.46499000       3.36823000       2.90791000      -1.56391573      -0.85495847      -0.13944011
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.09574591 magmom=10.0008864 free_energy=-80.09574592 stress="-0.027175154995246326 0.024304452427071643 0.0024913942995915673 0.024304452427071643 -0.013546882870605424 -0.020159859469096555 0.0024913942995915673 -0.020159859469096555 0.029862882455562043" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.85443000       1.24359000       1.11769000       2.00435273       0.98218403      -0.91016366
Cr       1.10757000       4.05038000       1.76318000      -0.64762449       1.66565709       0.07212030
Cr       2.58530000       1.70863000       2.62541000      -1.64341960      -0.33925425      -0.42790778
O        5.55416000       4.34695000       1.84784000       0.25555726      -0.05200956       0.08093781
O        1.76798000       0.80191000       0.87055000       0.85582314      -1.03337732       0.67360674
O        7.26212000       2.28427000       1.12704000      -1.43480038      -0.70057903       0.57370943
O        2.81950000       3.29685000       1.28287000       0.45864425      -0.32342577       0.13452546
O        8.64070000      -0.26693000       2.36690000       0.47756958       0.09856100       0.25401800
O        4.46085000       1.48164000       2.69702000       1.69195590      -0.85980806       0.07984455
O        0.61843000       2.33353000       2.69567000      -0.76608482      -0.61444245       0.15862472
Zn       5.63406000       0.93352000       1.13748000      -0.31923019       1.95762691      -0.01420870
Zn       4.47620000       3.90772000       0.21676000      -0.14659669      -0.66417902      -0.00905425
Zn       7.48976000       3.26540000       2.97063000      -0.78614669      -0.11695356      -0.66605264
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.56625604 magmom=10.0000769 free_energy=-79.56625604 stress="-0.012201701564112601 0.005731680578021826 -0.002832951399411657 0.005731680578021826 -0.02382997388323893 -0.048983413333551995 -0.002832951399411657 -0.048983413333551995 -0.021077134094703177" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.94769000       1.17540000       1.12338000      -1.44687880       2.82632591       0.13963456
Cr       1.11008000       4.11300000       1.68097000      -1.30247786      -0.98196115       1.11162023
Cr       2.54245000       1.67010000       2.60980000       0.03675918      -0.69149651      -1.54908203
O        5.60398000       4.27685000       1.86537000       0.00928620       0.92718343      -0.58733401
O        1.75752000       0.68631000       0.96862000       2.00741169       1.20875806      -0.81167685
O        7.18821000       2.17056000       1.25305000       0.85893480      -0.35581281      -0.19570284
O        2.71378000       3.26164000       1.05302000       1.36495154       0.52389824       1.87641162
O        8.67602000      -0.21165000       2.47638000       0.23314005      -1.41080320      -0.62121603
O        4.62205000       1.53244000       2.65189000      -1.73524806      -0.25287313       1.19738614
O        0.50252000       2.39597000       2.64071000       0.63153097      -1.04537360       0.32328796
Zn       5.63567000       1.01008000       1.16331000       0.20177115       0.56471493      -0.64253369
Zn       4.47512000       4.03326000       0.22517000      -0.35255498      -1.58790832       0.30669434
Zn       7.46174000       3.13901000       3.00447000      -0.50662588       0.27534815      -0.54748940
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.27933329 magmom=9.9949322 free_energy=-79.27979489 stress="-0.04375449687625351 0.013043247148098692 -0.017726458650868863 0.013043247148098692 -0.01066405531586696 -0.06763799002752245 -0.017726458650868863 -0.06763799002752245 0.005870526219077882" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.05545000       1.23338000       1.11492000       1.92119118      -1.35511718      -0.96044795
Cr       1.05355000       4.12798000       1.63012000       0.30695531      -1.44088411       0.67292722
Cr       2.51424000       1.60703000       2.52107000       1.52390447       2.34625230       2.22153123
O        5.68111000       4.38622000       1.76230000      -0.12556577      -0.30375131      -0.00107542
O        2.07336000       0.66678000       0.99472000      -1.10426046       0.33293859      -2.10606818
O        7.32008000       1.91821000       1.39174000      -1.54447249       1.85637568      -0.60572838
O        2.69381000       3.29389000       1.14781000       1.08211912      -0.72553746       0.19374727
O        8.86933000      -0.33781000       2.47762000      -1.36396550       0.56454989      -0.04568266
O        4.47046000       1.51282000       2.82163000       1.17587082      -0.39357955      -0.65593468
O        0.51185000       2.33399000       2.60509000       0.38600132      -0.59282491       0.96862265
Zn       5.62746000       1.15027000       1.16811000      -1.54959877      -0.21913251       0.29453197
Zn       4.45161000       4.09828000       0.24644000      -0.67935315      -1.31010082      -0.42636881
Zn       7.39043000       3.00026000       3.01509000      -0.02882607       1.24081139       0.44994573
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.13608971 magmom=9.9982043 free_energy=-79.13620719 stress="-0.0497718868161879 0.022079012663620567 -0.018417466293613766 0.022079012663620567 -0.0031674342791658343 -0.025159052620473743 -0.018417466293613766 -0.025159052620473743 0.022855117603523583" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.06473000       1.24336000       1.07183000       0.11454567      -1.69478367      -0.76554730
Cr       1.02931000       4.04673000       1.61216000       1.35401011      -0.04133479       0.23374276
Cr       2.58451000       1.65351000       2.51858000       0.20149164       0.32079631       0.76255701
O        5.73220000       4.46515000       1.62848000      -0.55083382      -0.58446478      -0.15144295
O        2.21603000       0.70537000       0.77246000      -1.75854609      -0.83811014       1.25775012
O        7.33377000       1.96177000       1.38992000      -0.23168369       0.70955358      -0.61274075
O        2.74432000       3.25265000       1.37441000       1.44651030       0.07115464      -0.87125796
O        8.92495000      -0.37165000       2.41878000      -1.87886926       1.07856856       0.45990630
O        4.42681000       1.44341000       2.89114000       2.16003787       0.43304678      -1.27368855
O        0.64303000       2.19655000       2.70369000      -0.28741975       0.31312933       0.08778913
Zn       5.54390000       1.28569000       1.18432000      -0.25256972      -1.18498972       0.76003718
Zn       4.39789000       4.09910000       0.24826000      -0.29949865      -0.55674174      -0.49058230
Zn       7.20924000       3.41918000       0.03308000      -0.01717461       1.97417565       0.60347730
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.06120665 magmom=10.0009528 free_energy=-79.06120665 stress="-0.04082039727139677 0.013718831453816208 -0.00446985408913539 0.013718831453816208 -0.02059580783517073 0.013728657024727446 -0.00446985408913539 0.013728657024727446 -0.026511791570638803" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.18018000       1.14938000       0.98657000      -2.79090638       0.84725175       0.60971610
Cr       1.07672000       3.96565000       1.62814000      -0.50942292       0.54513991       1.22841218
Cr       2.69252000       1.71064000       2.58535000      -0.77692490      -2.24062749       0.73433795
O        5.67107000       4.42820000       1.48369000      -0.22047293       0.13814147       0.21715235
O        2.03356000       0.59160000       0.76238000       1.02587561       0.41119579       0.85846765
O        7.31125000       2.11217000       1.30776000       0.92573884      -1.25388958       1.08229956
O        2.89797000       3.24575000       1.46588000       0.49479115       0.34502867      -0.94034923
O        8.80882000      -0.24882000       2.36213000       0.41757618      -0.98578121      -0.40791386
O        4.61400000       1.48229000       2.73413000      -1.78241773       0.45636136       2.27669751
O        0.77604000       2.16214000       2.79267000      -0.05986576       0.60745562      -1.00573103
Zn       5.46321000       1.34993000       1.22561000       2.98204379      -1.65123143      -2.34465800
Zn       4.33926000       4.07279000       0.21763000       0.40487010       0.33125694      -1.10927032
Zn       7.11079000       3.44566000       0.09054000      -0.11088508       2.44969820      -1.19916087
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.31402549 magmom=9.9956589 free_energy=-79.31477985 stress="-0.07244973732174435 0.01782451646669291 -0.006437552206229272 0.01782451646669291 -0.011333424158276172 0.0031705642212302093 -0.006437552206229272 0.0031705642212302093 0.013517701069177903" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.11713000       1.10253000       0.92888000      -0.82544323       1.90730083       0.45409390
Cr       1.11828000       3.92324000       1.71811000       0.08958708       0.56846752       0.32307884
Cr       2.74353000       1.65462000       2.68253000      -3.13620512      -1.18163015      -0.37114700
O        5.60493000       4.42615000       1.40580000       0.65932694       0.56049315       0.37283324
O        1.96401000       0.49281000       0.94463000       1.77080533       1.54538500      -0.58873150
O        7.47908000       2.05797000       1.38596000      -1.67079785       0.80763007      -0.18152573
O        2.98427000       3.29365000       1.44224000      -0.32469828      -0.59458416       0.71191828
O        8.85260000      -0.29007000       2.23054000      -0.67172486      -1.08237159       0.68745072
O        4.56858000       1.58685000       2.86057000       2.44956321      -1.14939082      -0.92287872
O        0.88190000       2.26195000       2.71978000      -0.95652664      -1.52847020       0.40415823
Zn       5.52320000       1.31640000       1.18776000       1.97268954      -1.23582397       0.55266495
Zn       4.29631000       4.06635000       0.12310000      -0.15896073       0.98908361      -1.33767591
Zn       7.01578000       3.58744000       0.10019000       0.80238460       0.39391073      -0.10423929
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.17545076 magmom=9.9986677 free_energy=-80.17545154 stress="-0.03090645954206649 0.02438534453866374 0.008557369213859896 0.02438534453866374 0.0012469132828829255 -0.008303678768797073 0.008557369213859896 -0.008303678768797073 0.042769907343788396" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.01685000       1.14094000       0.91167000       0.97184483       0.23969264       0.82570508
Cr       1.16675000       3.92443000       1.82433000       0.04064551       0.79701240      -0.21868868
Cr       2.66779000       1.53628000       2.75731000       1.08355795       0.16452109      -0.20549109
O        5.65492000       4.50649000       1.40316000      -0.47814859      -0.89978947      -0.39354385
O        2.13913000       0.59108000       1.05556000      -0.26839746      -0.09648978      -0.32416290
O        7.42916000       2.09965000       1.43903000      -0.64133450       0.81747875      -0.38210626
O        2.91965000       3.22362000       1.54286000       1.32041581      -0.63683831      -0.15292586
O        8.51645000       4.72098000       2.20331000      -1.68421126       1.19473556       0.90230326
O        4.72547000       1.53694000       2.86225000      -0.87642784       0.08929110      -0.71913857
O        0.83946000       2.18998000       2.70113000      -1.25627559      -1.32233395       0.54925321
Zn       5.68708000       1.21748000       1.16336000       0.35922406       0.07156259       0.57380166
Zn       4.34164000       3.59650000       2.98969000       0.36663929      -0.13972605      -0.16986281
Zn       6.96056000       3.74794000       0.09658000       1.06246778      -0.27911656      -0.28514320
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.43348834 magmom=9.9998366 free_energy=-80.43348834 stress="-0.0009108266286343255 7.709939615666123e-05 0.008050289676277867 7.709939615666123e-05 -0.004847000398821449 -0.013851061688142192 0.008050289676277867 -0.013851061688142192 0.029359045987397296" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.95600000       1.19006000       0.96324000       0.44405118      -0.09930352       1.52440801
Cr       1.19301000       3.95939000       1.89777000      -0.85141860      -0.18745012       0.22606464
Cr       2.66231000       1.46324000       2.79288000       1.15963023       1.26248030      -0.01902920
O        5.60526000       4.42090000       1.34565000      -0.79383591      -0.21339848      -0.31810588
O        2.21429000       0.60661000       1.10805000      -0.89015216      -1.63577361      -0.24789999
O        7.35341000       2.25111000       1.38882000       0.38590636       0.00847798      -0.46289759
O        2.91891000       3.09946000       1.61866000      -0.15242513       0.20524687      -0.48333534
O        8.41411000       4.76305000       2.30082000      -0.41429489       0.50781316       0.44222657
O        4.68519000       1.48914000       2.74830000      -0.08395163      -0.50167323       0.55118006
O        0.67808000       2.01138000       2.75228000       0.56310672       0.92187556      -0.53696443
Zn       5.81813000       1.14713000       1.16891000      -1.21608486       0.81960818      -0.14338787
Zn       4.33052000       3.62007000       2.86878000       0.69462049      -0.51746212       0.03348686
Zn       6.96944000       3.84989000       0.08033000       1.15484821      -0.57044096      -0.56574586
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.50096275 magmom=9.9999623 free_energy=-80.50096425 stress="-0.010981758260343729 -0.005536091773434521 0.005842042748898911 -0.005536091773434521 -0.005374057671432476 -0.012182967986546717 0.005842042748898911 -0.012182967986546717 0.015160869703535747" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.92255000       1.22732000       1.07762000       1.87646520       0.31501469       0.49504900
Cr       1.16290000       3.97460000       1.97611000      -1.65080178      -1.46146190       1.11587409
Cr       2.71704000       1.45850000       2.80863000      -1.81191477      -0.62020186       0.07842614
O        5.42592000       4.30840000       1.22843000       0.83879917       0.99243423      -0.19589544
O        2.13166000       0.37802000       1.14346000       0.24056887       2.18567893      -0.99211053
O        7.38703000       2.35794000       1.25820000      -1.04143729      -0.33406878       0.31402830
O        2.80702000       3.03856000       1.61419000       1.13797449      -0.12079712      -0.30948188
O        8.69216000      -0.28546000       2.44002000      -0.50474879      -0.72195311      -0.26767541
O        4.60335000       1.36036000       2.75128000       1.77689821      -0.39715597       0.13616988
O        0.65979000       2.01905000       2.72152000       0.54474337       0.59053397       0.55488049
Zn       5.86582000       1.13113000       1.16935000      -1.33311721       0.56560527       0.17908739
Zn       4.35003000       3.61201000       2.76778000      -0.67139775      -0.62505395      -0.71416269
Zn       7.03856000       3.90506000       0.03872000       0.59796827      -0.36857439      -0.39418935
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.78585175 magmom=10.0001056 free_energy=-80.78585175 stress="0.009305397823465731 -0.022014473380836393 -0.0005317722521594294 -0.022014473380836393 -0.014752337759240383 -0.003840494069204184 -0.0005317722521594294 -0.003840494069204184 0.003789959309834413" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.06760000       1.28303000       1.22660000       0.83689201      -0.18080060      -1.03463450
Cr       1.05940000       3.92725000       2.11469000       0.41223507       1.15176111      -0.44502776
Cr       2.70812000       1.43332000       2.81798000      -0.30549861      -0.70636443      -0.08111849
O        5.39176000       4.37720000       1.06542000       0.90323921      -0.30119837      -0.20413682
O        1.99825000       0.38529000       1.07243000      -0.32552994       1.07844016       0.26269784
O        7.33161000       2.35786000       1.17516000       0.44128857       0.07154276       0.77370918
O        2.75613000       2.97612000       1.57861000       1.15632303       0.34701151      -0.02248612
O        8.62442000      -0.21667000       2.55094000       0.60739396       0.20750863      -0.16171622
O        4.70416000       1.14982000       2.79854000      -1.22523315       0.63152525      -0.37950311
O        0.76135000       2.15042000       2.77645000      -0.83088525      -1.53012118       1.64049392
Zn       5.84240000       1.14504000       1.17893000      -0.71982101       0.12719833       0.35934098
Zn       4.34473000       3.56896000       2.61513000       0.03247396       0.03843539      -0.80234087
Zn       7.23417000       3.43254000       2.99013000      -0.98287784      -0.93493857       0.09472198
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.71482657 magmom=9.9988413 free_energy=-80.71482657 stress="-0.032221203698642814 -0.0031274176860089657 3.546493517776339e-05 -0.0031274176860089657 -0.013794247945625747 0.0010252188795389018 3.546493517776339e-05 0.0010252188795389018 0.0017958001025900378" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.03025000       1.34642000       1.34593000      -1.08606414      -0.90331005      -0.86873958
Cr       0.97758000       3.91815000       2.25035000       1.49441967       1.04834003      -1.15073648
Cr       2.68006000       1.38427000       2.82087000      -0.92010238       0.69027058       0.14518258
O        5.54163000       4.40585000       0.84726000      -0.67757820      -0.36406542      -0.23796808
O        1.79115000       0.53672000       1.06014000       1.57981682      -1.13620358       1.30903391
O        7.37559000       2.33020000       1.25166000      -0.45438985       0.09910700       0.46895123
O        2.81132000       2.95809000       1.56678000      -0.63764166       0.13462963       0.00473295
O        8.73204000      -0.12379000       2.62068000      -0.53051418      -0.90988944       0.47090843
O        4.56885000       1.04692000       2.77442000       0.27573340       0.07992706      -0.30392163
O        0.67795000       2.63450000       0.02756000      -0.03381239       0.60067091      -0.39826721
Zn       5.77690000       1.16977000       1.20656000      -0.16887609      -0.01630716      -0.08738391
Zn       4.34498000       3.52613000       2.41489000       1.90959988       1.07170699       0.35133700
Zn       7.30434000       3.42138000       2.92077000      -0.75059088      -0.39487654       0.29687080
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.73089118 magmom=9.9997816 free_energy=-80.73089123 stress="-0.05192435763321806 0.00613430058983919 0.0034544042511595735 0.00613430058983919 -0.010510232268644525 -0.009664145006852419 0.0034544042511595735 -0.009664145006852419 -0.018843754632323243" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.05206000       1.34755000       1.40467000      -0.63943962      -1.04654488       0.00884549
Cr       0.99399000       3.97024000       2.31462000       2.09468402      -0.13180835      -1.09814564
Cr       2.61442000       1.38685000       2.83872000      -0.64152620       1.25400661       1.06199073
O        5.55010000       4.37164000       0.63522000      -0.57370931       0.41941869       0.90597467
O        1.84472000       0.46738000       1.26014000       0.77217486       0.26347699      -0.25533964
O        7.38283000       2.27417000       1.38534000      -0.96349622      -0.55875595      -0.81907635
O        2.72516000       2.96310000       1.59954000       0.82440525       0.12502278       0.42392889
O        8.82309000      -0.16507000       2.73080000      -1.52832540       0.05835331       0.35960057
O        4.45161000       0.99404000       2.69026000       1.50720804      -0.25428277       0.28373791
O        0.66289000       2.72145000       0.14356000      -0.55068160      -0.58441792      -0.67203178
Zn       5.70901000       1.18811000       1.22637000      -0.12203902      -0.37816402      -0.76232019
Zn       4.42394000       3.53686000       2.24975000      -0.02467931       0.62594940      -0.53903073
Zn       7.32929000       3.38752000       2.88157000      -0.15457548       0.20774612       1.10186607
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.78773697 magmom=10.0011058 free_energy=-80.78773697 stress="-0.020779233686094245 -0.02422060295738401 0.0004318056143239411 -0.02422060295738401 -0.030207551265998354 -0.0024099507818757457 0.0004318056143239411 -0.0024099507818757457 -0.037091514598638194" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.00465000       1.28595000       1.45731000      -0.32914225      -0.46606771      -0.06329230
Cr       1.11895000       4.01811000       2.32436000      -0.09653880      -1.04590174       0.48555265
Cr       2.54569000       1.47490000       2.91946000       1.96261459      -0.15358141       1.68321113
O        5.45799000       4.40889000       0.61199000       0.89800265      -0.28706581      -0.03887659
O        2.03383000       0.39926000       1.42554000      -0.88179517       2.14786214      -1.90685732
O        7.28001000       2.11096000       1.37704000       0.41645920       1.01486833       0.18968314
O        2.70764000       2.96955000       1.72657000       1.04885481       0.28752867      -0.59634078
O        8.77381000      -0.23008000       2.86085000       0.16461350       0.05767800      -0.83183394
O        4.49522000       0.92747000       2.69481000      -0.85796587       0.56128008       0.61549837
O        0.57177000       2.75722000       0.07750000      -0.48419472      -1.30366190       0.51820347
Zn       5.63553000       1.18437000       1.20102000      -0.42383127      -0.48307812      -0.78577653
Zn       4.51197000       3.58618000       2.06390000      -0.67713877       0.32907967       0.13517176
Zn       7.33712000       3.35219000       2.89836000      -0.73993789      -0.65894020       0.59565694
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-81.01533674 magmom=10.0004654 free_energy=-81.01533674 stress="-0.04099031497364364 0.006722063866231145 0.004824668797214295 0.006722063866231145 -0.02528911882372164 -0.004982860707338066 0.004824668797214295 -0.004982860707338066 -0.023379608011816023" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.96884000       1.20257000       1.50860000       0.93473825      -0.16347857      -1.08560309
Cr       1.25209000       4.02535000       2.34538000      -1.54622712       0.35732252       0.32449305
Cr       2.50049000       2.07127000       0.05940000      -0.99571316      -1.05004766      -0.26861606
O        5.54511000       4.43147000       0.56783000      -0.08936443       0.52301059      -0.93733198
O        2.01064000       0.60220000       1.35216000      -0.79335608      -0.25359301       0.40495717
O        7.25728000       2.09321000       1.37887000      -1.07473700       0.51247237       0.19518716
O        2.81706000       3.02376000       1.80901000       0.45375121       0.29525521      -0.42550503
O        8.81656000      -0.28944000       2.82308000      -0.14030064      -0.88486562      -0.44961185
O        4.35601000       0.98700000       2.80672000       1.34977817       0.05848407      -0.78565660
O        0.45608000       2.61471000       0.06370000       0.98864372       1.27339936       0.82756799
Zn       5.54591000       1.15597000       1.13850000       0.30505749       0.01197510       0.54200943
Zn       4.56349000       3.65105000       1.89017000      -0.19333410      -0.01203768       1.43797346
Zn       7.31562000       3.28344000       2.95300000       0.80106370      -0.66789668       0.22013634
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.79070235 magmom=9.998369 free_energy=-80.79070235 stress="-0.05704620992057857 0.030031067502392556 0.003494181938071631 0.030031067502392556 -0.022836939470337828 -0.004087276131098568 0.003494181938071631 -0.004087276131098568 -0.01412573739136164" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.93192000       1.12139000       1.48963000       0.65594419       1.38274305      -0.75594444
Cr       1.29152000       4.04609000       2.37989000      -1.07759968       0.08122886      -0.09791564
Cr       2.50777000       2.10312000       0.18728000      -1.23372043      -0.04879389      -1.67911342
O        5.58679000       4.55497000       0.36051000      -0.60604016      -0.19712160       0.37884887
O        1.82191000       0.70931000       1.37098000       0.94804618      -1.11261733       0.73796932
O        7.14380000       2.14013000       1.40778000       0.10462574      -0.56723323      -0.40845757
O        2.87983000       3.11032000       1.84369000       0.25173759      -0.48635266       0.03665891
O        8.54436000       4.73653000       2.69754000      -1.49851976       0.62776112       0.88191517
O        4.36854000       1.09170000       2.76729000       0.47631251      -0.07454396      -0.60312598
O        0.51395000       2.67295000       0.13799000      -0.21203345       0.08516882       0.06773923
Zn       5.47852000       1.12832000       1.10536000       0.64241091       0.43836962       0.68030451
Zn       4.61032000       3.71567000       1.79705000       0.61111652       0.23807226       0.21510701
Zn       7.33658000       3.17853000       3.02017000       0.93771983      -0.36668107       0.54601404
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.39130145 magmom=9.9987482 free_energy=-80.39130189 stress="-0.03673596616371248 0.022203661636403776 0.006309943091637454 0.022203661636403776 -0.029180334129863747 0.005409219000881828 0.006309943091637454 0.005409219000881828 -0.025389650031023597" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.93315000       1.11530000       1.42191000      -0.10806923       0.84920288       0.12320766
Cr       1.24611000       4.07068000       2.40915000      -0.50168906      -1.03760958       0.07814722
Cr       2.45143000       2.12260000       0.21660000       0.87832051      -0.44936308      -1.25927636
O        5.52659000       4.64112000       0.23508000       1.28389583      -0.90833456       0.88623900
O        1.78457000       0.58967000       1.52566000       1.15558146       1.53395876      -0.99365110
O        7.09894000       2.08249000       1.36844000       1.13408744       0.01868835       0.39643600
O        2.85657000       3.11302000       1.90750000       0.66468818       0.04429532      -0.29876858
O        8.46541000       4.70935000       2.69298000      -1.16500284       0.98848442       0.68322367
O        4.40090000       1.21531000       2.64167000      -0.60360629      -0.16318752       1.37674227
O        0.58315000       2.80755000       0.21595000      -1.13421703      -1.21226034       0.28193001
Zn       5.44340000       1.12567000       1.10129000       0.06191959       0.64808386      -0.69347419
Zn       4.68477000       3.79162000       1.71050000      -1.38642085      -0.89339444      -0.38985043
Zn       7.32404000       3.54603000       0.09781000      -0.27948772       0.58143594      -0.19090517
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.90339237 magmom=9.9973422 free_energy=-79.90339279 stress="-0.026786662477056165 0.021197080514782658 0.008694888234634263 0.021197080514782658 -0.0318866904976373 0.013832987788158842 0.008694888234634263 0.013832987788158842 -0.01778469718012253" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.93463000       1.15896000       1.34610000       1.80367023      -0.32875707       1.96530837
Cr       1.13297000       4.04470000       2.43721000      -0.42974013       0.35301763      -0.24648423
Cr       2.43442000       2.13055000       0.15521000      -0.39182028       0.27147231       0.58941397
O        5.71056000       4.55276000       0.23796000      -0.39884389       0.29712409      -0.50098996
O        1.94770000       0.61288000       1.56743000      -0.77396924       0.45393957      -1.02006728
O        7.27087000       1.96480000       1.42233000      -2.42461598       0.29803001       1.11713048
O        2.81719000       3.13311000       1.95289000       0.64094657       0.68925558      -0.81333411
O        8.61383000      -0.28302000       2.79323000       1.12840556      -0.99755285      -1.24138934
O        4.30653000       1.34488000       2.75664000       2.70196507      -0.93109383      -0.22055975
O        0.50694000       2.81604000       0.35010000      -0.41819613      -0.63841970      -0.51621989
Zn       5.40885000       1.16433000       1.06953000       0.54246025       0.04565740       0.24589574
Zn       4.70742000       3.83764000       1.58866000      -1.73752056      -1.32910627       1.53641579
Zn       7.41589000       3.40050000       0.21527000      -0.24274147       1.81643313      -0.89511981
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.4931564 magmom=9.9983423 free_energy=-79.4931564 stress="-0.005691812407951972 0.014204490812402697 -0.01425237212523929 0.014204490812402697 -0.03691080919684832 0.019064439471566157 -0.01425237212523929 0.019064439471566157 -0.014467090687184245" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.05064000       1.16601000       1.35616000      -0.81314586      -0.21536487       1.64846145
Cr       0.97561000       4.02468000       2.43948000       1.65479004       0.89252239      -0.92060054
Cr       2.44824000       2.16307000       0.08207000       0.79798978       0.79548717       0.49469810
O        5.85016000       4.48515000       0.17228000      -1.67187098       0.30046406       0.33270983
O        1.97712000       0.71270000       1.44841000      -0.81949490      -0.44657188      -0.23641098
O        7.16040000       1.82946000       1.70477000       0.40111824       0.42903499      -0.83907443
O        2.75565000       3.26742000       1.89723000       0.54894719      -0.64486736      -0.43320864
O        8.70412000      -0.18960000       2.71979000       0.27886392      -1.15485499       0.07514833
O        4.44822000       1.38531000       2.84879000      -1.51569409       0.50865098      -1.76103835
O        0.39899000       2.79522000       0.39550000       0.77805043       0.38201291      -1.15583494
Zn       5.41878000       1.20477000       1.05627000       2.20710410      -1.38238572       1.67770424
Zn       4.64723000       3.82110000       1.51502000       0.00195806      -0.47260886       0.83801323
Zn       7.50207000       3.31737000       0.31494000      -1.84861593       1.00848117       0.27943269
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.09106804 magmom=9.999723 free_energy=-79.09107171 stress="-0.0801505891003949 0.026442033855697118 0.010757364566581998 0.026442033855697118 -0.04075741249887548 0.011140393461170146 0.010757364566581998 0.011140393461170146 0.00648364910905583" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.02228000       1.16197000       1.47456000      -0.77099848       1.45221823      -0.90550960
Cr       0.93883000       4.04089000       2.36558000       4.90144797       0.12091897      -1.81605066
Cr       2.51088000       2.24610000       0.01773000      -2.22501604      -0.13065015      -0.01700434
O        5.67326000       4.49621000       0.14841000      -0.14766473       0.56561828       0.32798668
O        1.84600000       0.74516000       1.29110000       1.08866699      -0.24039249       0.55163903
O        7.12557000       1.77273000       1.88182000       1.28909868       0.79375771      -1.02320376
O        2.70165000       3.29769000       1.77546000       0.78125146      -0.42604294      -0.25684796
O        8.85062000      -0.25788000       2.66347000      -3.94245739       0.44955775       2.17228045
O        4.36609000       1.48182000       2.66527000       2.11979123      -0.96955621       0.57823835
O        0.44768000       2.87413000       0.23007000      -0.73619669      -1.68390948       0.17354713
Zn       5.52651000       1.17990000       1.10506000      -0.63387895      -0.79476218      -1.20863029
Zn       4.56724000       3.76921000       1.48951000      -0.01563579      -0.34492168       0.97132307
Zn       7.50065000       3.28805000       0.43741000      -1.70840826       1.20816418       0.45223191
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.79387645 magmom=10.0010459 free_energy=-79.79387645 stress="-0.05233709303418142 0.023011212360339546 -0.0027119827636920666 0.023011212360339546 -0.023194368965042386 -0.011874627499245557 -0.0027119827636920666 -0.011874627499245557 -0.00186084741925102" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.03747000       1.19268000       1.55632000       0.76247163      -1.41104907      -1.38247979
Cr       1.10709000       4.08441000       2.21529000      -1.88706565       1.59537090       0.69781211
Cr       2.58605000       1.80363000       2.96310000      -0.73082467      -2.81062049      -0.84017695
O        5.44863000       4.61308000       0.18015000       0.51058734      -0.56853015      -0.18235805
O        1.85822000       0.71339000       1.23590000       0.82568752       0.07117576       0.56356168
O        7.31237000       1.87790000       1.83953000      -2.30439562       1.12354905       0.07610757
O        2.69943000       3.22581000       1.63970000       0.74695497       0.21107678       0.03139310
O        8.59233000      -0.30381000       2.89083000       1.40492896      -0.45056822      -0.39692529
O        4.46432000       1.44085000       2.60684000       0.15763280       0.12208044       0.99099433
O        0.46697000       2.80225000       0.04859000       0.30185516      -0.05681784       0.98076696
Zn       5.61822000       1.11147000       1.10259000      -0.24617833       0.05796309      -0.62421982
Zn       4.49866000       3.70075000       1.51695000       1.04416100      -0.10558541       0.89912000
Zn       7.40738000       3.32538000       0.57858000      -0.58581509       2.22195516      -0.81359584
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.17100531 magmom=10.0008076 free_energy=-80.17100531 stress="-0.017356116684635624 0.004817469603411155 -0.01759409608406639 0.004817469603411155 -0.04156214744086722 -0.015085458928948567 -0.01759409608406639 -0.015085458928948567 -0.006195731345176797" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.04234000       1.15714000       1.55289000      -0.46090033       0.82047864      -0.39876424
Cr       1.16201000       4.18003000       2.13463000      -1.67614163      -1.86920632       1.59671575
Cr       2.55400000       1.72303000       2.86895000       0.82713379      -1.07744599       0.64109922
O        5.39058000       4.59218000       0.17591000       1.04420802      -0.64571528       0.30664282
O        1.96042000       0.66131000       1.30542000      -0.23161452       1.16985921      -0.85919625
O        7.21570000       2.05486000       1.82058000       0.38869731      -0.91140985       0.48116293
O        2.68838000       3.18915000       1.57822000       0.54510710      -0.09049365      -0.17779059
O        8.67617000      -0.37895000       2.98727000       0.53585452      -0.01927086      -1.03914293
O        4.52533000       1.43036000       2.73211000      -0.25649135       0.17006137      -0.10021424
O        0.53282000       2.75300000       0.02547000      -0.37213985      -0.06480471       0.69276060
Zn       5.66911000       1.06581000       1.07436000      -0.83782726       0.70124303       0.29356776
Zn       4.49724000       3.64244000       1.57926000       0.76204088      -0.38291445       0.31599315
Zn       7.30759000       3.46218000       0.64135000      -0.26792668       2.19961884      -1.75283400
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.29830167 magmom=10.0000117 free_energy=-80.29831377 stress="-0.053629806186471604 0.020651847536932926 -0.012152733180114571 0.020651847536932926 -0.01766500950180386 -0.024181195941215924 -0.012152733180114571 -0.024181195941215924 0.011758697171971618" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.97317000       1.17772000       1.53097000       0.63807154       1.56643034      -0.02024066
Cr       1.13289000       4.16368000       2.14016000       0.74080584      -2.68666270       0.33090568
Cr       2.57479000       1.60359000       2.81887000      -0.44134941       1.34998039       2.02368419
O        5.53764000       4.46852000       0.23579000      -0.66410807       1.23054534       0.42947297
O        1.95874000       0.69083000       1.28496000      -0.37979866      -0.42616322      -1.20100624
O        7.19883000       2.04451000       1.87039000       0.27922155       0.09076300      -0.80480791
O        2.67633000       3.15497000       1.55730000       1.32385539      -0.02885435       0.00483974
O        8.90243000      -0.41333000       2.87868000      -2.45562807       0.79833468       0.00842719
O        4.48146000       1.45397000       2.83392000       1.31486803      -0.58323612      -0.71807257
O        0.55564000       2.71293000       0.09549000      -0.87290852      -0.31902176      -0.18348370
Zn       5.67366000       1.06290000       1.06197000      -0.58077851       0.55135999       0.33111351
Zn       4.53715000       3.57220000       1.65230000      -0.30945878      -0.67539634       0.28483451
Zn       7.21561000       3.68171000       0.61095000       1.40720767      -0.86807924      -0.48566672
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.86523578 magmom=9.999509 free_energy=-80.8652358 stress="-0.04962212043782184 0.024765141923109506 -0.007948855297639355 0.024765141923109506 -0.01725392252084971 -0.008695753963157568 -0.007948855297639355 -0.008695753963157568 0.026535955030208367" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.96247000       1.27470000       1.48960000       1.10774493      -0.84811758      -1.03558399
Cr       1.12736000       3.99402000       2.17328000      -0.42949331       0.45559033       0.15456226
Cr       2.58953000       1.55662000       2.86677000      -0.57003886      -0.08461471       0.30042594
O        5.49584000       4.57807000       0.37281000      -0.93820538      -1.00117809      -0.27679125
O        1.88125000       0.60901000       1.15190000       0.53174359      -0.08419793       0.84243752
O        7.27140000       2.04066000       1.77429000      -1.44006950       1.46821684      -0.24204596
O        2.76253000       3.10251000       1.58799000      -0.13666004      -0.50063716      -0.07184896
O        8.82166000      -0.31110000       2.69871000      -1.24421520      -0.42651568       0.38215197
O        4.54925000       1.39381000       2.77887000      -0.08011460       0.23564605      -0.61177689
O        0.47362000       2.65940000       0.10560000       0.69231532       0.81706837      -0.28898996
Zn       5.65145000       1.09324000       1.07223000       0.13906070       1.27843716       0.83857699
Zn       4.58005000       3.47111000       1.74318000       0.72701262       0.08090696       0.48432120
Zn       7.20968000       3.85739000       0.54835000       1.64091973      -1.39060455      -0.47543888
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.84752555 magmom=10.0001688 free_energy=-80.84752555 stress="-0.006165124863117714 -0.005947178011649089 0.010075074751708674 -0.005947178011649089 -0.027746192081995958 0.0071255052169589125 0.010075074751708674 0.0071255052169589125 -0.008826398535848615" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.06104000       1.32084000       1.39159000      -0.65804078      -0.97762119      -0.72149069
Cr       1.11025000       3.86358000       2.20666000      -0.67642371       3.30840341      -0.47514716
Cr       2.58878000       1.51408000       2.93342000      -0.07273965      -1.12293748      -0.32400414
O        5.25387000       4.55164000       0.46154000       1.35890446      -0.10296862       0.62081022
O        1.85557000       0.46568000       1.18188000      -0.04538879       0.74463365       0.43553851
O        7.22064000       2.26666000       1.60733000       0.26893520       0.40222423      -0.11895749
O        2.72622000       2.97274000       1.64808000       0.58444563       0.14541350      -0.32163000
O        8.59188000      -0.24665000       2.56068000       0.66281255      -0.07212578       0.43083699
O        4.53334000       1.38362000       2.64062000      -0.37447069       0.04579395       1.02839802
O        0.51540000       2.72883000       0.03163000      -0.09585690      -1.45920576       0.56898885
Zn       5.63748000       1.17697000       1.11185000       0.45554592      -0.35121346      -0.97173541
Zn       4.65042000       3.37771000       1.85322000      -0.53253895       0.26545917       0.06394711
Zn       7.28599000       3.94726000       0.47030000      -0.87518429      -0.82585562      -0.21555481
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.70936552 magmom=9.9999665 free_energy=-80.70936552 stress="-0.015172094745623192 -0.007634465570900933 0.022182048033040427 -0.007634465570900933 -0.040607085252257855 0.019405128982893222 0.022182048033040427 0.019405128982893222 -0.01702375533128239" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.96314000       1.31854000       1.29987000      -0.30272988      -0.06278218       0.22964737
Cr       1.06435000       3.91676000       2.21054000      -0.23594850       0.37414880       0.02962487
Cr       2.58213000       1.43016000       2.97112000      -1.37371857       0.13234558      -0.13529094
O        5.30545000       4.49061000       0.62597000       0.86158517       0.93293844      -0.12127189
O        1.81188000       0.42738000       1.29781000       0.32627812       0.97525799      -0.79959042
O        7.23162000       2.47405000       1.46117000       0.09416000      -1.95913093       0.71631403
O        2.67353000       2.90043000       1.68553000       0.98760211       0.74151602      -0.15109889
O        8.57506000      -0.20104000       2.50305000       0.29709014      -0.21558101       0.81731933
O        4.44340000       1.38572000       2.69426000       2.08642067      -0.52083020       0.25968194
O        0.67004000       2.12563000       3.01596000      -0.78322123      -0.16646685      -0.04966681
Zn       5.64841000       1.23812000       1.10812000       0.16252027      -1.00060933      -0.63520941
Zn       4.68746000       3.31529000       1.95809000      -1.19236697       0.58707374       0.67803512
Zn       7.31558000       3.98659000       0.38629000      -0.92767133       0.18211994      -0.83849431
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.51989196 magmom=10.0001481 free_energy=-80.51989196 stress="-0.037327829843215254 0.006137672284276538 0.013293560487335756 0.006137672284276538 -0.04228971979142239 -0.0036449584110670855 0.013293560487335756 -0.0036449584110670855 -0.01841069939297419" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.90067000       1.29091000       1.21198000       0.98121746       0.06008116       1.64072769
Cr       1.01350000       4.01560000       2.19765000       0.99985049      -2.07361514      -0.00732437
Cr       2.51994000       1.36752000       2.99291000       0.98377018       2.25373868      -0.23758345
O        5.55491000       4.57983000       0.81184000      -0.91322935      -1.52495557      -0.20123952
O        1.80801000       0.50842000       1.30725000       0.64563197      -0.02650158      -0.93893740
O        7.30430000       2.31703000       1.43011000      -0.63952938       0.78123090       0.18745262
O        2.71130000       2.96594000       1.73196000       0.35048893      -0.07863075      -0.06657106
O        8.71353000      -0.18401000       2.56961000      -0.92172744      -0.86804945      -0.33429040
O        4.58358000       1.31407000       2.82565000      -1.30281555       0.79000316      -1.28746909
O        0.63479000       2.01962000       2.94387000      -0.19734014       1.91860031      -0.05580665
Zn       5.68349000       1.24713000       1.06922000       0.82495814      -0.50759281       1.05820782
Zn       4.66639000       3.28727000       2.11011000      -0.37383841       1.05585680       0.42671017
Zn       7.29446000       4.01881000       0.25364000      -0.43743691      -1.78016571      -0.18387637
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.77297128 magmom=10.0001776 free_energy=-80.77297128 stress="-0.05133721367681063 0.0010448670753690728 0.01976676001188096 0.0010448670753690728 -0.030034087724968007 -0.007025293031912902 0.01976676001188096 -0.007025293031912902 0.006918049456036602" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.88952000       1.27057000       1.20572000       2.25000770       0.24320324       0.87633771
Cr       1.03248000       4.01753000       2.16922000       1.97288785      -0.52383404      -0.59265071
Cr       2.50256000       1.45589000       2.98702000       0.96766643       1.82466276      -0.80481442
O        5.64485000       4.42045000       0.99504000      -1.10876488       0.23987475      -0.15769176
O        1.89594000       0.54779000       1.19467000      -0.40675350      -0.13811213       0.57637021
O        7.30234000       2.20742000       1.45967000      -0.71839540       1.13722002       0.04624531
O        2.74141000       3.04883000       1.79439000       0.07476135      -0.12677969      -0.70858311
O        8.78750000      -0.27719000       2.57968000      -1.45528941       0.98300452      -0.54309557
O        4.52406000       1.36242000       2.75593000       0.44427523      -0.55007798       0.12210980
O        0.55151000       2.22270000       2.84163000      -0.33633605      -1.22068480       1.10915690
Zn       5.75898000       1.21753000       1.06454000      -1.38340963      -0.86794553      -0.05492733
Zn       4.61485000       3.31719000       2.32680000      -0.04914113       0.73504438       0.15258902
Zn       7.24453000       3.96003000       0.07371000      -0.25150856      -1.73557551      -0.02104606
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.76597018 magmom=10.0012002 free_energy=-80.76597023 stress="-0.024998062573152235 -0.005070788709888532 0.009177596220732472 -0.005070788709888532 -0.024477543287592083 -0.005003659232024665 0.009177596220732472 -0.005003659232024665 -0.002615723794488663" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.06544000       1.25636000       1.24316000       0.00810630       0.44730274      -0.58070779
Cr       1.13738000       3.99468000       2.12144000      -1.93286699       1.95654276       0.27031850
Cr       2.54719000       1.63178000       2.94049000      -0.41422963      -1.88354583       0.11562761
O        5.52084000       4.30209000       1.11422000       0.36155060       1.14849595      -0.72250160
O        1.90342000       0.54859000       1.16929000      -0.01629930       1.26612370       0.13218549
O        7.25349000       2.24845000       1.44104000       0.25853419      -1.00254530      -1.59233662
O        2.72656000       3.11174000       1.74382000       1.91516497      -0.14349891      -1.11300155
O        8.72436000      -0.22889000       2.47876000      -0.29494266      -0.46857592       0.91169044
O        4.46433000       1.34674000       2.67423000       1.06457295      -0.37000035       0.42437137
O        0.46349000       2.29473000       2.89213000       0.83481971      -1.11016995       0.67689729
Zn       5.77387000       1.14506000       1.06741000      -1.58995898      -0.55061122      -0.05110417
Zn       4.56206000       3.38219000       2.54512000      -0.24805537       0.05051670      -0.23131790
Zn       7.27469000       3.32058000       2.93437000       0.05360421       0.65996564       1.75987893
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-81.16960925 magmom=10.0002296 free_energy=-81.16960925 stress="-0.015300876483742036 0.0037348249452124325 -0.003106183566400472 0.0037348249452124325 -0.013527770483367674 -0.012799472295233233 -0.003106183566400472 -0.012799472295233233 0.01115546766066005" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.00695000       1.26864000       1.26138000      -0.92199121      -0.16735352      -0.45456838
Cr       1.14624000       4.06323000       2.09527000      -0.88560899       0.25265177       0.22617028
Cr       2.58520000       1.67526000       2.89940000      -0.15471713      -1.64525913      -0.38453308
O        5.50201000       4.38549000       1.09972000       0.96997293      -0.95912517       0.31880003
O        1.87768000       0.67483000       1.19985000       0.93092082       0.16600957       0.00164869
O        7.30376000       2.15288000       1.19892000      -0.60710938       0.74702614       0.45328228
O        2.85052000       3.16544000       1.58639000       0.21094416       0.29786186       0.49538362
O        8.70722000      -0.23798000       2.52461000       0.24115813      -0.70026695       0.54345213
O        4.53146000       1.28126000       2.70155000      -0.05916265       0.40236276       0.14184897
O        0.57444000       2.22536000       2.98460000       0.99454217       0.62959577      -0.46319097
Zn       5.70981000       1.07196000       1.06643000      -0.69563758       1.05895804       0.16715273
Zn       4.51265000       3.43170000       2.68362000      -0.30624888      -0.23407850      -1.39384844
Zn       7.23327000       3.23948000       2.88915000       0.28293763       0.15161735       0.34840213
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.8069993 magmom=9.9994596 free_energy=-80.8069993 stress="-0.04154355633823015 0.026897643300076296 -0.00044005788802981894 0.026897643300076296 -0.0011909427557663685 -0.02491437194987186 -0.00044005788802981894 -0.02491437194987186 0.015690357032826827" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.00786000       1.27782000       1.25015000       0.37170776       0.21065707       0.05587540
Cr       1.10706000       4.14857000       2.07894000       1.65102015      -1.59156658      -0.32124168
Cr       2.63395000       1.62321000       2.84220000       0.57098366       0.51953569       0.71466174
O        5.68021000       4.31126000       1.13086000      -0.49188810       0.20795633      -0.04505868
O        1.96522000       0.76064000       1.25747000      -0.07956156      -0.86530844      -1.00073649
O        7.30829000       2.14452000       1.04396000      -0.16696712      -0.16241441       1.19766325
O        2.91533000       3.26388000       1.54493000      -0.06687335      -0.08037967       0.40886352
O        8.81814000      -0.34838000       2.65498000      -1.07085634       0.92508596      -0.20226792
O        4.55509000       1.30321000       2.75203000       0.36824606       0.02414719      -0.51764557
O        0.84684000       2.27589000       2.95961000      -2.21956012      -0.03922402       0.10077187
Zn       5.60828000       1.05081000       1.07654000       0.39433031       0.15193198       0.44332802
Zn       4.44971000       3.46482000       2.74465000       0.53632174       0.09657854      -0.35194720
Zn       7.20929000       3.17815000       2.87361000       0.20309692       0.60300036      -0.48226626
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.0761058 magmom=9.9987728 free_energy=-80.07612229 stress="-0.03599570159824417 0.021533575607146943 0.010197272596477024 0.021533575607146943 0.004186648283914343 -0.02870217582318625 0.010197272596477024 -0.02870217582318625 0.002375628972852879" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.00689000       1.30529000       1.23321000       1.38703772      -0.01816630       0.69452259
Cr       1.14650000       4.15288000       2.04141000       0.45001658      -0.95139991       0.06420923
Cr       2.72071000       1.58051000       2.79690000      -2.34909970       1.19362234       0.63611321
O        5.80180000       4.22790000       1.18791000      -1.72434891       1.07722343      -0.25919993
O        2.08931000       0.66620000       1.18431000      -0.12142518       0.91388837      -0.63200142
O        7.31328000       2.08354000       1.15483000      -0.70881515       0.00593294       0.28464558
O        2.88972000       3.36998000       1.61912000       1.24782653      -1.28289759      -0.60947304
O        8.90068000      -0.31365000       2.73295000      -1.43352363       0.50898916      -1.17877497
O        4.59792000       1.37290000       2.71554000       0.39981885      -0.14363736       0.58091167
O        0.83477000       2.38431000       2.88912000      -0.95100220      -1.83289676       0.49441625
Zn       5.49413000       1.04113000       1.11787000       2.01268085      -0.56493008      -0.54150019
Zn       4.39461000       3.51638000       2.80096000       1.40216958       0.37931162       0.30367087
Zn       7.19463000       3.12534000       2.82106000       0.38866465       0.71496013       0.16246015
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.17493379 magmom=10.0005518 free_energy=-79.1749338 stress="-0.0055880830451323985 0.001814849600381836 -0.017961138957096435 0.001814849600381836 -0.03849314196658636 -0.02505164009942842 -0.017961138957096435 -0.02505164009942842 -0.019075047309540672" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.06112000       1.34534000       1.23459000      -0.93863490      -1.45053041      -1.37840005
Cr       1.27140000       4.06387000       1.98433000      -2.28598748       1.28022136       0.65568560
Cr       2.74141000       1.59453000       2.75635000      -0.96603730       0.08141978      -0.18398061
O        5.57676000       4.35759000       1.23596000       1.11924849      -0.90066128       0.30506581
O        2.23974000       0.58408000       0.91212000      -0.46307543       0.38688901       1.28799018
O        7.27539000       1.84988000       1.45654000      -0.60799693       0.05519208      -1.83055955
O        2.96595000       3.26046000       1.65378000       0.38941269      -0.86255665      -0.65319729
O        8.86222000      -0.09036000       2.53578000       0.59313187      -1.95563162      -0.22435673
O        4.65327000       1.50682000       2.80322000      -0.40241684      -0.12591733       0.37394183
O        0.54556000       2.30709000       2.83243000       1.84486555       0.82313261       0.88479095
Zn       5.41475000       0.98152000       1.16499000       1.68070523       1.27853084      -0.24597837
Zn       4.38824000       3.64307000       2.92966000       0.01869323      -0.69525992      -1.18594529
Zn       7.18602000       3.08986000       2.73497000       0.01809181       2.08517152       2.19494351
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-78.23549463 magmom=9.9652421 free_energy=-78.23722074 stress="-0.0005578620162074955 -0.007273532267735361 -0.012245599065228853 -0.007273532267735361 -0.039462420896161914 0.02118027549488007 -0.012245599065228853 0.02118027549488007 0.010202660803924273" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.07451000       1.31606000       1.17098000      -1.10722953      -0.60439399      -1.57231140
Cr       1.31501000       4.02359000       1.96077000      -1.27850758       0.99006268      -0.09963406
Cr       2.71623000       1.60738000       2.71145000      -0.37784824      -1.53805379       0.95648012
O        5.54357000       4.32790000       1.40068000       0.98525632      -0.64510025       0.49089856
O        2.27796000       0.52373000       0.80323000      -0.43385331       0.08249305       1.43073714
O        7.23490000       1.63236000       1.48656000       0.28159971       2.03430598      -0.17551142
O        2.98158000       3.05697000       1.59094000      -0.47650980       2.10699848      -0.72236898
O        8.98455000      -0.19428000       2.25312000      -0.18459869      -1.60350869       1.71650655
O        4.60017000       1.62065000       2.97999000       0.96323983      -1.13841147      -1.42473999
O        0.50817000       2.34430000       2.85466000       1.12460123      -0.18763982      -0.13119544
Zn       5.40895000       0.98086000       1.20623000       0.81049194       1.83741207       0.87828884
Zn       4.37611000       3.75366000       3.01370000      -0.64656138      -1.66193654      -1.48573848
Zn       7.17573000       3.13854000       2.72955000       0.33991949       0.32777230       0.13858857
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-78.33058129 magmom=9.8253543 free_energy=-78.33608182 stress="-0.0653121614505586 0.030852931642029367 0.021157582759554896 0.030852931642029367 0.014081517890789586 -0.008053924781124855 0.021157582759554896 -0.008053924781124855 0.028313418970843097" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.00314000       1.22774000       1.03796000       1.55089246      -1.13393985      -0.04129232
Cr       1.29256000       4.04171000       1.94329000       0.13697626      -0.68908128      -0.05660879
Cr       2.69652000       1.55929000       2.71365000      -1.06332205       0.19946991       0.11276969
O        5.76940000       4.14639000       1.68106000      -1.05649805       0.99251458      -0.79803240
O        2.18749000       0.45027000       0.92616000       0.17337917       1.68325652      -0.28317754
O        7.33697000       1.76718000       1.40434000      -1.47592612       1.03150968      -0.17807845
O        2.82612000       3.15362000       1.45915000       2.76076902      -0.66918709      -0.14909846
O        8.70145000       4.68386000       2.26821000      -3.86821860       2.67724668       1.15581729
O        4.60734000       1.53357000       2.88539000       0.19567976      -0.47862666       0.30507745
O        0.72314000       2.38119000       2.85303000      -0.04062060      -2.33098906       0.03807769
Zn       5.45268000       1.07218000       1.28575000       1.84973568      -0.04470082      -0.43646611
Zn       4.32933000       3.77358000       3.01162000       0.25013417      -1.33613267      -0.01781896
Zn       7.17434000       3.21388000       2.74578000       0.58701890       0.09866007       0.34883092
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.7823532 magmom=9.9998196 free_energy=-79.78235333 stress="-0.03407715106511683 0.019078832635029297 0.006258619948525466 0.019078832635029297 0.018349518316726147 -0.04378006818934604 0.006258619948525466 -0.04378006818934604 0.013775920565473776" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.02301000       1.10891000       0.94436000       0.80279896       1.64809396       2.18568957
Cr       1.25061000       4.03113000       1.92797000      -0.81947972      -1.02924327       0.07878204
Cr       2.65831000       1.53200000       2.72923000       0.90777032       0.19229208      -0.15783194
O        5.75895000       4.18423000       1.74286000      -1.35288410       1.04381909      -0.74722526
O        2.10202000       0.58837000       1.02266000      -0.20268312      -0.23354218      -0.24785979
O        7.36145000       2.02295000       1.25511000      -0.34824898       0.29268684      -0.74595867
O        2.95740000       3.18200000       1.37323000       0.18902567       0.53203989       0.66180897
O        8.77946000      -0.36111000       2.41146000       0.61907177      -0.54743572      -1.11100438
O        4.55514000       1.38011000       2.85792000       0.79378490      -0.77749428       0.52380256
O        0.88758000       2.11076000       2.81953000      -2.39114349       0.51837996      -0.46656141
Zn       5.57014000       1.13868000       1.32544000       1.32388403      -0.10330898      -0.78556960
Zn       4.30857000       3.72855000       3.00643000       0.48179366      -0.97086263       0.16174074
Zn       7.19053000       3.27449000       2.78197000      -0.00368990      -0.56542476       0.65018716
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.53612407 magmom=9.9997575 free_energy=-80.53612407 stress="0.001200504510569875 0.009572047907141699 0.010478969011304651 0.009572047907141699 0.020254487251097453 -0.037748681652713834 0.010478969011304651 -0.037748681652713834 0.02811275013956314" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.01940000       1.10877000       0.98070000       0.17943098       2.00648900       0.95690574
Cr       1.18563000       3.97448000       1.91420000      -0.65893892      -0.31713876       0.07357440
Cr       2.67107000       1.52803000       2.73657000      -0.12037755       0.14478751       0.18219857
O        5.55342000       4.38127000       1.62627000       0.49657046      -0.51989706      -0.77390663
O        2.00298000       0.61972000       1.07196000       0.21104407      -0.65040541      -0.54398683
O        7.37449000       2.22411000       1.03049000      -0.58383493      -0.12553486       0.43647160
O        2.98522000       3.25150000       1.44702000      -0.63957350      -0.69133743       0.28370181
O        8.72959000      -0.31092000       2.35775000       0.29311632      -1.28042917      -0.26218699
O        4.55469000       1.18208000       2.92792000       0.08279816       0.27860553      -0.50413688
O        0.71710000       2.02313000       2.71532000       0.25749709       1.22308940      -0.11910438
Zn       5.70963000       1.17325000       1.31878000       0.18474155       0.02227138       0.29112920
Zn       4.31814000       3.65832000       3.01163000       0.65558910      -0.02667973       0.30456535
Zn       7.19869000       3.29398000       2.83452000      -0.35806282      -0.06382040      -0.32522495
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.21541917 magmom=9.9993508 free_energy=-80.21541919 stress="-0.026799106392253257 0.005939947872443703 0.012821408915418372 0.005939947872443703 0.0005295331482095735 -0.01860421034299991 0.012821408915418372 -0.01860421034299991 0.031905286643413744" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.01123000       1.21834000       1.06027000      -0.01130611      -0.59616641      -1.44247764
Cr       1.10808000       3.91880000       1.90260000      -0.07207250       1.08473857      -0.08607199
Cr       2.68722000       1.52052000       2.74607000      -1.28510688      -0.54262244       0.02236929
O        5.48555000       4.42754000       1.38994000       1.09559006      -0.77858886       0.06574384
O        1.93681000       0.52709000       1.05872000       0.43167892       0.88912094      -0.26395606
O        7.33394000       2.29191000       0.95408000      -0.06905153      -0.80703928       1.03981563
O        2.83972000       3.19594000       1.59465000       1.89414537      -1.04211005      -0.29250091
O        8.44344000       4.74794000       2.25500000      -1.48099853       1.24127032       0.97522052
O        4.53287000       1.09455000       2.89637000       0.60936616       0.53620979      -0.19229947
O        0.60480000       2.17064000       2.61606000       0.65443533      -0.90272443       1.52407816
Zn       5.82343000       1.20170000       1.32385000      -1.17837674      -0.11400268       0.23728299
Zn       4.34943000       3.59970000       3.02330000      -0.49565759       0.19318381      -1.04040967
Zn       7.18751000       3.31119000       2.85919000      -0.09264595       0.83873071      -0.54679469
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.49881719 magmom=9.9993303 free_energy=-80.49881719 stress="-0.032514583363467346 -0.012301485200900518 0.02312137045883425 -0.012301485200900518 -0.007128451920798369 0.008477992328472255 0.02312137045883425 0.008477992328472255 0.02408834592825935" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.00628000       1.30894000       1.06970000       0.21921382      -1.78477309      -0.48730588
Cr       1.03295000       3.92866000       1.88974000       1.13291912       0.84409680      -0.09531378
Cr       2.64850000       1.46343000       2.76158000      -0.55235299      -1.32621674       0.58055001
O        5.68111000       4.31034000       1.15187000      -0.41603495       0.70795827       0.48393983
O        1.91303000       0.53945000       1.01958000       0.34468694       0.13115074       0.41957064
O        7.36496000       2.21224000       1.10392000       0.30064772       1.08015645       0.20600141
O        2.89002000       2.98891000       1.71601000       0.42577983       2.06111889      -1.28050468
O        8.74548000      -0.33020000       2.29789000      -0.41021302       0.88141797       0.64606715
O        4.54832000       1.14474000       2.80332000       0.84949871      -0.29897899       0.22307255
O        0.65080000       2.20817000       2.74756000       0.19598056      -0.87258270       0.61795198
Zn       5.86692000       1.21335000       1.34561000      -2.10942450      -1.26355987      -0.13257462
Zn       4.35378000       3.54379000       2.97440000      -0.28849284      -0.08632988      -0.87424757
Zn       7.16496000       3.36977000       2.85606000       0.30779161      -0.07345786      -0.30720706
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.83114792 magmom=10.0003822 free_energy=-79.83114792 stress="-0.02774369422380227 -0.0018186900259130284 0.034867633065389446 -0.0018186900259130284 -0.015042741210370308 -0.00854545620142905 0.034867633065389446 -0.00854545620142905 -0.03452233787582179" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.00066000       1.30766000       1.06000000       0.04013450      -0.13994228       2.34243268
Cr       1.00069000       4.00395000       1.88204000       0.42628320      -1.40937875       0.67000344
Cr       2.59511000       1.32935000       2.79807000       2.17412569       2.39007491      -0.31128716
O        5.80345000       4.33380000       1.03088000      -2.42060393       0.88630319       0.83039962
O        1.91766000       0.53558000       1.08785000       0.29531019      -0.43399448       0.11179415
O        7.50132000       2.28351000       1.37912000      -1.57870094       0.01852982      -0.68689891
O        2.95879000       3.04668000       1.65546000      -1.17301250      -0.00452827      -0.64234360
O        8.66497000      -0.02063000       2.47930000       0.18044122      -2.34650973      -0.87787097
O        4.64455000       1.17388000       2.77225000      -0.99627068      -0.31800702       1.41275246
O        0.82217000       2.16580000       2.99445000       0.16285896       1.47084071      -1.41989053
Zn       5.81306000       1.15806000       1.35742000       0.74300995      -0.11316097      -1.49794679
Zn       4.34129000       3.46177000       2.85285000       1.19433334      -0.00171048       0.61189248
Zn       7.16687000       3.44597000       2.81381000       0.95209102       0.00148336      -0.54303687
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.54258326 magmom=9.9997547 free_energy=-79.54258407 stress="-0.02402167288571635 -0.002359345605800017 -0.0023018608636034845 -0.002359345605800017 -0.04299388137720103 -0.02146355533064086 -0.0023018608636034845 -0.02146355533064086 -0.00847717414776547" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.00238000       1.30643000       1.16789000       1.19269646       1.40046712       0.89411756
Cr       1.01169000       4.00393000       1.91097000       0.47222612      -1.81026162       0.75325190
Cr       2.66909000       1.30686000       2.82484000      -0.09891323       2.37216258       0.71989353
O        5.50604000       4.47873000       1.05064000       1.25340634      -2.25321064      -0.38446880
O        1.93164000       0.47630000       1.20760000       0.20934434       1.77580021      -1.38678275
O        7.44057000       2.26334000       1.46922000      -1.27290423      -0.42147895      -1.14355936
O        2.80080000       3.17743000       1.48633000       1.76397529      -0.94942212       0.64221503
O        8.70180000      -0.06408000       2.53386000       0.00361511      -1.14842680      -0.20345612
O        4.57374000       1.16189000       2.97565000       0.82765243       0.44355771      -0.92792114
O        0.89631000       2.83678000       0.02182000      -2.61529017      -1.63866537      -0.52750703
Zn       5.76606000       1.09675000       1.30773000       0.00853307       1.82221811       0.66299724
Zn       4.36995000       3.36745000       2.73776000      -0.67278992       0.06893694      -0.45060448
Zn       7.20774000       3.54563000       2.75904000      -1.07155160       0.33832282       1.35182442
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.152959 magmom=9.9992469 free_energy=-80.152959 stress="-0.05890583141381463 -0.020439112245720273 -0.005361001102182604 -0.020439112245720273 -0.017270837647214782 -0.006491400701382648 -0.005361001102182604 -0.006491400701382648 0.016362006566361203" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.03078000       1.37212000       1.32736000      -0.58251192      -1.09647349      -0.76949566
Cr       1.07953000       3.91461000       1.95413000       0.65440960       1.66631133      -0.20167722
Cr       2.73842000       1.41717000       2.87600000      -2.93529758       0.65267089      -0.01760116
O        5.43818000       4.28913000       1.02596000       1.01780226       0.59164146       0.13911412
O        1.94404000       0.62347000       1.18578000       0.41984933      -0.35000426       0.15283271
O        7.26421000       2.12434000       1.30475000       1.11839526       1.30421555       0.65001570
O        2.82757000       3.15682000       1.46361000       0.75633602      -0.81483997       0.57455700
O        8.85189000      -0.26371000       2.48554000      -0.12999590       1.17469287       0.58977075
O        4.57638000       1.22951000       3.00414000       0.88539803      -0.21242166      -1.40842596
O        0.72528000       2.30064000       3.00774000      -0.21208103      -1.16698254      -0.04333754
Zn       5.72708000       1.10164000       1.28336000      -0.34709053      -0.95274354       0.58936741
Zn       4.37660000       3.28885000       2.61253000       0.66719533       1.04700592      -0.35102934
Zn       7.18464000       3.63955000       2.77718000      -1.31240889      -1.84307255       0.09590921
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.06084221 magmom=9.9993558 free_energy=-80.06084221 stress="-0.04678293501285374 -0.006315206287898419 0.009008116784773396 -0.006315206287898419 -0.02393975103122414 -0.021535041594085907 0.009008116784773396 -0.021535041594085907 -0.025100002894762004" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.01067000       1.35645000       1.40015000      -0.56943993      -1.90989495      -2.45350785
Cr       1.16980000       3.91497000       1.98063000      -0.43351652       1.57889624       0.24449547
Cr       2.66066000       1.52709000       2.91575000      -1.16974359      -1.30914247      -0.63107786
O        5.55639000       4.21848000       1.02711000      -0.75507546       1.13297159       0.01109094
O        2.00772000       0.68585000       1.22128000       0.13497818      -0.90696766       0.25740051
O        7.32084000       2.19621000       1.28688000      -0.71687167       0.03966077       0.68244788
O        2.85931000       3.02942000       1.55496000      -0.15207883       0.49281310       0.11408180
O        8.99651000      -0.25706000       2.51533000      -2.07526700      -0.22265033       1.02703259
O        4.62087000       1.25922000       2.79277000      -0.87083450      -0.30014672       0.96698291
O        0.52866000       2.20824000       2.97853000       2.15320990       1.34584072       0.98012487
Zn       5.69260000       1.07689000       1.28585000       1.08610956      -0.11545399      -1.16813572
Zn       4.42127000       3.27776000       2.50569000       2.12843983       1.23094677       0.57830744
Zn       7.11619000       3.62948000       2.79559000       1.24009003      -1.05687308      -0.60924297
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.5167657 magmom=9.9911943 free_energy=-80.51810157 stress="-0.039914996043362565 0.010541798376490203 0.016403691895639474 0.010541798376490203 -0.04058675185107283 -0.016619333121153983 0.016403691895639474 -0.016619333121153983 -0.010475398874326155" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.05018000       1.24182000       1.35009000       1.26493647       1.04190666       0.28190545
Cr       1.22144000       4.02295000       2.02826000      -1.80217526      -0.16510020       1.04917581
Cr       2.52545000       1.55155000       2.92743000       1.08689146      -0.85194070       0.77467569
O        5.55157000       4.38081000       1.03688000      -0.00008736      -0.80449689      -0.41050012
O        2.05736000       0.56414000       1.32140000      -0.89017364       1.01560107      -1.26030667
O        7.36067000       2.25687000       1.40940000      -1.33458170      -0.67640117      -0.42994194
O        2.77079000       3.00582000       1.66326000       2.01000338       0.65247476      -0.40246966
O        8.84956000      -0.25618000       2.67634000      -0.53807660       0.14580290      -0.27366869
O        4.46652000       1.23724000       2.74939000       1.38825340       0.15813103       0.59591752
O        0.64341000       2.82677000       0.01252000      -1.23410622      -1.30502404       0.07545955
Zn       5.70250000       1.04461000       1.23687000      -0.36358588       1.85543399      -0.28136777
Zn       4.56346000       3.32921000       2.43163000      -0.67598755      -0.36278838      -0.05263661
Zn       7.10397000       3.55474000       2.78595000       1.08868949      -0.70359903       0.33375744
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.53342947 magmom=9.9995182 free_energy=-80.53342953 stress="-0.038493346532047966 0.0014704578380526074 0.00019251342579570865 0.0014704578380526074 -0.03346225162943035 -0.011985728202931471 0.00019251342579570865 -0.011985728202931471 -0.01440295520507448" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.96860000       1.19325000       1.32533000       0.50956256       2.50840644       1.56548114
Cr       1.18561000       4.10388000       2.13356000      -0.55230632      -2.13097273       0.83292892
Cr       2.48862000       1.53004000       2.96186000       2.71090561       1.29884090       0.25273606
O        5.53197000       4.40176000       0.97331000       0.77587754      -0.28752670      -0.42587098
O        1.91646000       0.57664000       1.26235000      -0.46609288       1.24499796      -0.49263318
O        7.24798000       2.13245000       1.44183000       0.57649630       0.27360810      -0.38244857
O        2.84729000       3.12193000       1.73649000      -0.04376163      -0.47492425      -0.26089941
O        8.67544000      -0.21630000       2.74024000       0.37987246      -0.63281243      -1.48047641
O        4.45832000       1.25445000       2.86300000       1.08549432       0.08165403      -0.53156323
O        0.67434000       2.82286000       0.07787000      -2.17596283      -0.92427575      -0.11666148
Zn       5.69990000       1.10084000       1.16297000      -1.57855646       0.40413394       0.21268885
Zn       4.68578000       3.36810000       2.36137000      -1.82519455      -0.83553741       0.09184701
Zn       7.14915000       3.44022000       2.79301000       0.60366589      -0.52559210       0.73487127
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.61530026 magmom=10.0001399 free_energy=-80.61530026 stress="-0.06892039924091745 0.017934161332133703 0.0014269570285318698 0.017934161332133703 -0.014242286451918247 0.004725365101270613 0.0014269570285318698 0.004725365101270613 -0.008859328294849627" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.93989000       1.26465000       1.36097000       0.17839774      -0.04374700      -0.47337693
Cr       1.11699000       4.06059000       2.28034000      -0.77703716       0.22244837      -0.28443350
Cr       2.61121000       1.58477000       3.00702000      -1.44910765       0.98674528      -0.11165387
O        5.63123000       4.34289000       0.84342000      -0.70718494       0.87586113       0.65407665
O        1.71476000       0.72124000       1.16940000       2.65028265      -1.31876014       1.01400007
O        7.26692000       2.02953000       1.38182000      -1.57655860       1.38189132       0.14847539
O        2.82390000       3.18177000       1.78793000       0.41749810      -0.64591962      -0.34966268
O        8.67747000      -0.24110000       2.56698000       0.18637821      -0.80754412       0.83522849
O        4.56186000       1.32387000       2.84938000      -0.95037830       0.17526484      -1.30179414
O        0.38384000       2.73163000       0.09068000       1.24517298       0.70971965      -0.82291400
Zn       5.62749000       1.18307000       1.10382000       0.44860135      -1.69190226       0.65618372
Zn       4.72107000       3.36821000       2.29149000      -1.04249743       0.30678139      -0.30430821
Zn       7.23760000       3.29297000       2.84029000       1.37643305      -0.15083885       0.34017900
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.62875162 magmom=9.9991184 free_energy=-80.62875163 stress="-0.054157840230294796 0.01120224461335493 0.012529654826679644 0.01120224461335493 -0.030979067673086346 -0.008226735160708196 0.012529654826679644 -0.008226735160708196 -0.013180720418611168" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.93092000       1.32570000       1.37151000       0.83347690      -1.91665338      -1.57897021
Cr       1.03952000       4.02826000       2.39281000       2.19353684       1.12375382      -1.09084832
Cr       2.57179000       2.19080000       0.02337000      -2.45845983      -1.66865267       0.01223008
O        5.61764000       4.45109000       0.82370000      -0.53240079      -0.19526317      -0.27351734
O        1.87718000       0.61356000       1.24882000       0.16927004       0.74829063       0.45055331
O        7.16274000       2.14767000       1.32253000       0.17855317       0.01713565      -0.45511089
O        2.74756000       3.15243000       1.81256000       0.68428262       0.53446434      -0.50593097
O        8.77612000      -0.33649000       2.51592000      -2.10672517       1.34791416       1.08653806
O        4.49279000       1.40831000       2.63416000       0.61545166      -0.47474721       0.96333489
O        0.41280000       2.26016000       2.96964000       0.66015856      -0.56175214       1.06417372
Zn       5.56385000       1.17308000       1.07030000       0.06408413      -1.20635183      -1.00517423
Zn       4.69571000       3.38334000       2.21938000       0.01547122       1.20744292      -0.00479560
Zn       7.37158000       3.15777000       2.91279000      -0.31669934       1.04441889       1.33751751
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.92136731 magmom=9.9991061 free_energy=-80.92136731 stress="-0.0036194430593453836 0.0025033646340422246 0.012425511058861659 0.0025033646340422246 -0.04099483076791131 -0.00546770404477993 0.012425511058861659 -0.00546770404477993 -0.016920497439579168" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.96678000       1.27826000       1.30613000      -0.15289012      -0.18307632       0.13304987
Cr       1.06380000       4.07821000       2.43271000       0.94120621       0.97893672      -0.89862513
Cr       2.49449000       2.20305000       0.04788000      -0.38709944      -1.15741384      -0.64184180
O        5.50349000       4.49469000       0.75844000       0.49322138      -1.12558889      -0.43831094
O        2.03573000       0.57110000       1.39573000      -1.16858863       1.11064769      -0.33818711
O        7.13038000       2.23499000       1.22872000       0.74949780      -1.38336232       1.54585322
O        2.70980000       3.18666000       1.78873000       0.53006660       0.03485711      -0.02452233
O        8.67692000      -0.23699000       2.66284000      -0.17366716      -0.20818772      -0.03620003
O        4.44932000       1.42015000       2.62000000       0.52348580       0.08297629       0.68046751
O        0.52886000       2.24705000       2.94771000      -0.08081165      -0.87355790       0.88118946
Zn       5.51059000       1.10594000       0.99621000      -0.10067845       0.71875915      -0.18256136
Zn       4.66695000       3.45398000       2.15415000      -0.24446071       0.09931881       0.03466746
Zn       7.48004000       3.08848000       3.03458000      -0.92928162       1.90569125      -0.71497881
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.51159329 magmom=10.0006215 free_energy=-80.51159329 stress="-0.03912682649725506 0.015658645179501548 -0.0050576053693468055 0.015658645179501548 -0.031770819620737786 -0.020926559465871342 -0.0050576053693468055 -0.020926559465871342 -0.04640676884479477" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.05699000       1.21047000       1.25561000       0.05339063       1.06114197       2.93023376
Cr       1.15449000       4.18324000       2.40879000      -0.98164304      -1.32214671       0.07412824
Cr       2.40273000       2.15668000       0.03323000       2.10598766       0.91787455       0.49892729
O        5.50020000       4.34960000       0.61549000       1.07818752       0.87053535       0.60733010
O        1.94181000       0.67244000       1.48253000      -0.09157651      -0.21264891      -1.88877595
O        7.29206000       2.07000000       1.40346000      -1.10177366       0.68997425       0.14294205
O        2.68973000       3.21940000       1.78891000       0.95615106      -0.51977054      -0.19839485
O        8.60249000      -0.19761000       2.75438000       0.57090902      -1.84436333      -1.75654197
O        4.43332000       1.44826000       2.75328000       0.07877933      -0.07996761      -1.12025983
O        0.57246000       2.64742000       0.04075000      -1.74822301       1.26342938      -0.07076782
Zn       5.45768000       1.05849000       0.90837000       1.03770275       0.04495331       1.22511062
Zn       4.61967000       3.53460000       2.08415000      -0.90229541      -0.94229690      -0.44180349
Zn       7.45397000       3.61244000       0.12205000      -1.05559634       0.07328519      -0.00212816
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.48740976 magmom=9.9996314 free_energy=-80.48740976 stress="-0.06447896475259815 0.03222841817166029 0.01040067681906347 0.03222841817166029 -0.023860992005307887 0.009326349115329695 0.01040067681906347 0.009326349115329695 0.011181155134478917" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.98411000       1.21897000       1.38287000      -1.08065342      -0.05406423       0.17397855
Cr       1.21225000       4.22261000       2.35546000      -0.75882762      -1.84534907       0.02062856
Cr       2.41231000       2.16289000       0.01903000      -0.04178209       0.45746724       0.00926389
O        5.67444000       4.34658000       0.56381000      -1.56964109       0.61277674       0.24312213
O        1.81213000       0.70261000       1.30896000       1.73962877       0.05384693      -0.10934092
O        7.28335000       1.93752000       1.66576000      -1.71036727       0.62788805      -0.79577317
O        2.73014000       3.17035000       1.80340000       0.16986307       0.04880892      -0.72759503
O        8.76264000      -0.41665000       2.57210000      -0.05267891       1.51777513       0.71231459
O        4.39979000       1.46092000       2.68519000       0.65540662      -0.80229125      -0.42526778
O        0.46498000       2.73331000       0.14035000       0.16555196       0.12853959      -0.55419119
Zn       5.45671000       1.01780000       0.87587000       1.19958465       0.63102233       0.85989787
Zn       4.53533000       3.57572000       1.98908000       1.80112921      -0.35490068       0.26837692
Zn       7.46661000       3.64465000       0.23601000      -0.51721389      -1.02151971       0.32458559
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.87962368 magmom=9.9989672 free_energy=-79.87962377 stress="-0.03646704197370348 0.02768638569189138 0.0037173898574466083 0.02768638569189138 -0.04079145798380633 0.009545287137172037 0.0037173898574466083 0.009545287137172037 0.006244187638317086" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.90789000       1.23117000       1.53457000       0.16242496       1.07554705      -1.67684370
Cr       1.24320000       4.15736000       2.28019000       0.02601796      -0.16680787      -0.26116177
Cr       2.54805000       1.69766000       3.01564000      -0.15227406      -1.37865167      -0.90799824
O        5.61475000       4.44724000       0.55220000      -0.18895534      -1.33347483      -0.69760145
O        1.91099000       0.64777000       1.09662000      -0.17199434       0.46827332       1.29229553
O        7.03851000       1.91567000       1.77692000       1.40195584       0.60978330      -0.44929185
O        2.71774000       3.14257000       1.72557000       1.30796508       0.08719518      -0.55298837
O        8.95375000      -0.38283000       2.48906000      -3.44305276       0.47943240       1.72830496
O        4.40493000       1.33835000       2.51425000      -0.03281670      -0.11658130       0.87105639
O        0.34884000       2.86796000       0.13320000       0.55791392      -0.90347841      -0.03903703
Zn       5.51770000       1.01473000       0.89205000      -0.23835705       1.98535039       0.03237633
Zn       4.52975000       3.59485000       1.89776000       1.46762830      -0.51903104       0.71092736
Zn       7.44311000       3.62813000       0.37942000      -0.69645580      -0.28755653      -0.05003817
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.38101417 magmom=9.9998239 free_energy=-80.38101419 stress="-0.015898135854261496 0.008897662420565012 -0.010291529514247173 0.008897662420565012 -0.007476221188409942 0.005490726487824681 -0.010291529514247173 0.005490726487824681 -0.005336326918645798" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.82161000       1.29711000       1.60387000       2.22571133      -0.82683641      -2.27630302
Cr       1.24129000       4.08958000       2.18987000      -1.90397725       1.31698477       0.38526198
Cr       2.60564000       1.66357000       2.93397000      -1.20231988      -1.56993415      -1.00070368
O        5.48722000       4.36277000       0.40182000       1.09057286       0.82972037       0.29947384
O        1.97035000       0.60019000       1.08867000      -0.68296224       0.88741542       1.09399177
O        7.08508000       2.00984000       1.77054000      -0.42129396       0.66488248      -0.13395913
O        2.79268000       3.14082000       1.57920000       0.51472954      -0.22744147       0.31605105
O        8.69730000      -0.24961000       2.69652000      -0.02193540      -0.78971092       0.76489962
O        4.37239000       1.17315000       2.51712000       1.37373706      -0.15934816       0.35078055
O        0.37215000       2.88042000       0.08310000       0.23880652      -0.51316280       0.47031835
Zn       5.57664000       1.10491000       0.91233000      -0.60219950      -0.07457867      -0.26656058
Zn       4.60955000       3.58583000       1.84480000      -0.42940735      -0.44758874       0.48126031
Zn       7.38066000       3.59002000       0.53068000      -0.17946175       0.90959829      -0.48451106
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.37043896 magmom=9.9997417 free_energy=-80.37043896 stress="-0.007910653123668399 0.004482557326553644 -0.03242958239151957 0.004482557326553644 -0.015311173182486624 -0.004442590946337694 -0.03242958239151957 -0.004442590946337694 -0.019313563722175117" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.84783000       1.30930000       1.55657000       1.63798553      -0.71257266      -0.12380001
Cr       1.13874000       4.09173000       2.12135000      -0.54853294      -0.84655874       0.72931527
Cr       2.62128000       1.54958000       2.80290000      -0.56964316       0.78694851       1.20730354
O        5.56360000       4.40466000       0.33703000      -0.29827444       0.70637916       1.01095364
O        1.86802000       0.63209000       1.27362000      -0.56050688       0.38459649      -0.91043173
O        7.15648000       2.16635000       1.75986000      -0.65029095      -1.19123361       0.74282710
O        2.83666000       3.09310000       1.52208000      -0.06814856      -0.24249481       0.25228579
O        8.49665000      -0.21681000       2.99613000       1.03763378      -0.27635959      -1.34965555
O        4.46175000       1.02208000       2.60060000      -0.13692076       0.35041183      -0.99401918
O        0.48405000       2.83312000       0.06661000       0.07396931      -0.37825592       0.37115992
Zn       5.60987000       1.19545000       0.92295000       0.41275720      -0.95556847       0.72220605
Zn       4.67156000       3.55564000       1.81434000      -0.89811304       0.28086626      -0.01092224
Zn       7.31163000       3.60475000       0.64432000       0.56808492       2.09384156      -1.64722259
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.12219593 magmom=9.9990836 free_energy=-80.12219593 stress="-0.028217888079920733 0.008828122372012583 -0.01688140373468618 0.008828122372012583 -0.025936835677486374 -0.013051934255262354 -0.01688140373468618 -0.013051934255262354 -0.011299937637936604" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.95875000       1.27425000       1.50392000      -1.45281629       1.38937634       1.20794458
Cr       1.01847000       4.05196000       2.09151000       0.02420894      -1.50080694       0.93169876
Cr       2.61180000       1.48993000       2.74452000      -0.26264912       1.14762207       2.28473306
O        5.57976000       4.58509000       0.47781000      -0.69982759      -1.10838321      -0.65942606
O        1.66392000       0.62920000       1.33873000       2.11013352      -0.82935422      -1.83906652
O        7.14822000       2.10807000       1.86374000       0.57616261       0.69889361      -0.30413521
O        2.78457000       3.00321000       1.55759000       0.93261036       0.63149385      -0.26771549
O        8.57607000      -0.22403000       2.99441000       0.59710686      -0.96895155      -1.98628109
O        4.45663000       0.97817000       2.51627000      -0.04626158       0.38506476       0.20893983
O        0.61886000       2.76139000       0.08184000      -0.94312788      -0.09571961       0.19182436
Zn       5.65523000       1.23304000       0.96189000      -0.34973549      -0.02312339      -0.19380648
Zn       4.67986000       3.54097000       1.79182000      -0.95865992       0.39752554       1.05804580
Zn       7.28254000       3.71164000       0.67276000       0.47285560      -0.12363725      -0.63275555
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.94660655 magmom=9.9923153 free_energy=-79.94739148 stress="-0.05133348863805866 0.029581282908956053 0.01583739804375006 0.029581282908956053 -0.01711513302216824 0.010867223765446174 0.01583739804375006 0.010867223765446174 0.012400028843311905" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.03244000       1.27780000       1.48530000       0.33697527      -0.95831752      -1.03437862
Cr       0.90763000       3.91716000       2.10292000       4.40935072      -0.92426059      -0.83234797
Cr       2.59326000       1.50217000       2.80644000      -0.75120182      -0.68920041       0.78792169
O        5.44945000       4.58247000       0.49431000       0.95233054      -0.45675756      -0.60642837
O        1.77381000       0.42357000       1.14750000       0.58088883       1.35882523       0.32106912
O        7.27698000       2.11674000       1.93685000      -0.68625047       0.66310128      -0.72752979
O        2.80352000       2.98465000       1.58988000      -0.34797958       0.46496119      -0.38613651
O        8.83076000      -0.35813000       2.60922000      -4.04340941       1.09936801       1.32196188
O        4.35009000       1.05284000       2.44622000       2.44510488      -0.07327919       0.67253489
O        0.61244000       2.68798000       0.10280000      -0.98312427      -0.26135682       0.11417056
Zn       5.69517000       1.27060000       1.00541000      -0.82312591       0.06406152      -0.36505290
Zn       4.63217000       3.54634000       1.83044000      -1.16733433       0.09706013       1.04404480
Zn       7.28344000       3.84083000       0.66073000       0.07777556      -0.38420527      -0.30982879
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.15398149 magmom=9.9975982 free_energy=-80.15398149 stress="-0.0118602123719118 0.0034485858789033708 -0.002740387902931507 0.0034485858789033708 -0.006156224664590987 0.0213583226192087 -0.002740387902931507 0.0213583226192087 0.004997261810000817" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.00604000       1.24841000       1.43499000      -0.84761677      -0.91129878      -0.70018041
Cr       0.99232000       3.76590000       2.09035000       0.25495142       2.96019467      -0.27434130
Cr       2.57632000       1.48848000       2.90666000       0.89410702      -1.58338328      -0.80312476
O        5.46443000       4.47858000       0.41550000      -0.38614708       0.60426402       1.17295037
O        2.01055000       0.34984000       1.02187000      -1.21743371       1.03277874       1.00906716
O        7.35945000       2.22879000       1.84743000      -0.73498173      -0.51911111      -0.89626766
O        2.69867000       2.99342000       1.58546000       0.95007492      -0.43095406       0.29480170
O        8.26630000       4.78145000       2.32647000       0.08798673      -0.28011665       0.90576172
O        4.49559000       1.17277000       2.55995000       0.05075834       0.41366282       0.63178401
O        0.49003000       2.62401000       0.11797000       0.91526963      -0.19904228      -0.42876099
Zn       5.70291000       1.31415000       1.02779000       0.16992346      -0.46010539      -0.39687719
Zn       4.52992000       3.56108000       1.92024000      -0.36269340       0.34288646      -0.33946449
Zn       7.28987000       3.94779000       0.63172000       0.22580116      -0.96977515      -0.17534815
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.47600978 magmom=9.9997107 free_energy=-80.47600978 stress="-0.0237982254047381 -0.0041934969108744094 0.0007003755237919398 -0.0041934969108744094 -0.022872559862783387 0.01727056018092659 0.0007003755237919398 0.01727056018092659 -0.0035258900714574704" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.04313000       1.17724000       1.35822000      -0.31398046       1.11431292      -0.48971569
Cr       1.10435000       3.78554000       2.05832000      -1.76480015       1.97160789       0.12821279
Cr       2.62538000       1.39991000       2.95358000       0.19734695      -0.17174895      -0.98118829
O        5.40500000       4.50685000       0.54987000      -0.37777350       0.40210655       0.37794526
O        1.97369000       0.41855000       1.10010000      -0.66449878      -0.45157484       0.99140113
O        7.34367000       2.20632000       1.58737000       0.03784977      -0.19519472      -0.01683227
O        2.70062000       2.90066000       1.63896000       1.25533761      -0.14070663      -0.09695893
O        8.11795000       4.75171000       2.23402000       1.51378244      -0.14717313       1.36175463
O        4.56536000       1.37235000       2.75959000      -0.46736480       0.04797216      -0.87523392
O        0.56785000       2.58376000       0.04215000       0.08180097      -0.49333036      -0.51269361
Zn       5.72024000       1.32641000       1.03542000       0.21205488      -0.80765426       0.53059557
Zn       4.42783000       3.59160000       1.99363000       1.08490088       0.29844829       0.25463769
Zn       7.30316000       3.98915000       0.59075000      -0.79465582      -1.42706493      -0.67192437
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.10898308 magmom=9.9997709 free_energy=-80.10898308 stress="-0.060766249978973605 -0.011250097614706127 0.015873469428920532 -0.011250097614706127 -0.05021773789822611 0.005471306812368137 0.015873469428920532 0.005471306812368137 -0.0020101267726599947" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.94586000       1.18014000       1.28188000       2.30056247       0.44320538      -0.43536934
Cr       1.12477000       3.89426000       2.03125000      -0.38986025      -2.52212279       0.79693843
Cr       2.68071000       1.30690000       2.94611000      -1.58218049       1.03153473       0.23996541
O        5.28714000       4.61591000       0.74336000       1.13154221      -0.61946349      -0.85815503
O        1.81910000       0.41630000       1.32383000       1.50526764       0.99441968      -1.76558144
O        7.36259000       2.14580000       1.33012000      -0.65136406       1.46213092       0.42286062
O        2.76957000       2.80974000       1.68445000      -0.62256563       0.94050528      -0.62210485
O        8.31356000       4.70826000       2.36183000      -0.69275050       0.08755354       0.74439800
O        4.54101000       1.55312000       2.80085000       2.01236856      -0.85708095      -0.45292272
O        0.77115000       2.01725000       2.89638000      -1.62499492      -0.08027701       0.79688793
Zn       5.73719000       1.29931000       1.06277000      -1.38501800       0.21733787       0.27947006
Zn       4.39050000       3.63698000       2.07803000       0.80572680      -0.31806119       0.93017542
Zn       7.28405000       3.95662000       0.52565000      -0.80673384      -0.77968196      -0.07656250
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.41987922 magmom=10.0000311 free_energy=-80.41987922 stress="-0.029462008287469827 0.004478172298143674 0.016954884160296942 0.004478172298143674 -0.052934786795011506 -0.013342939444045595 0.016954884160296942 -0.013342939444045595 -0.029663173843012054" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.05027000       1.20682000       1.16662000       0.11309945      -0.68686336       0.85873282
Cr       1.11979000       3.87631000       2.03952000      -1.04150082      -0.78517012       0.67443479
Cr       2.66144000       1.29933000       2.93483000      -0.14803588       2.09160768      -0.41536755
O        5.38873000       4.58556000       0.76740000      -0.05085417      -0.42709933      -0.07816536
O        1.91820000       0.46147000       1.28686000       0.82808093      -0.32051789      -1.03374941
O        7.35760000       2.26230000       1.19534000      -0.07384346      -1.57527423       1.34638950
O        2.67206000       2.88734000       1.62853000       2.24393560      -0.15675963      -0.12492610
O        8.46672000       4.70734000       2.61323000      -1.39965216       0.69958549      -0.32187274
O        4.71885000       1.57030000       2.73091000      -1.60385812      -0.32118302       0.14480006
O        0.63792000       1.97147000       2.86385000       0.72677209       0.91071052       0.29603191
Zn       5.69295000       1.28007000       1.10766000       0.35741623       0.34705492      -0.05288461
Zn       4.40369000       3.66918000       2.20830000       0.12155886      -0.73926643      -0.09502509
Zn       7.22199000       3.89047000       0.44832000      -0.07311855       0.96317541      -1.19839823
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.56926943 magmom=10.0006725 free_energy=-80.56926943 stress="-0.03503722761350133 -0.004797494321295242 0.00041673074699256034 -0.004797494321295242 -0.02180987585036168 -0.017876268070681864 0.00041673074699256034 -0.017876268070681864 -0.0244484319590441" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.02465000       1.23014000       1.12050000       0.01509600      -0.46501610       2.57931323
Cr       1.07410000       3.79931000       2.08921000       0.57040406       2.33437080      -0.37892098
Cr       2.64122000       1.42629000       2.88194000       0.57461938       0.64310745      -1.16012203
O        5.48389000       4.47112000       0.78357000      -1.02251922       0.95640667       1.05556021
O        2.16809000       0.43098000       1.08299000      -1.16035939       0.05317086       0.92938098
O        7.38158000       2.14165000       1.32082000      -0.56670467       0.75291831       0.52023244
O        2.80618000       3.00922000       1.55810000      -0.35201370      -0.24636807       0.26866620
O        8.81327000      -0.39086000       2.74168000      -0.57675809      -0.93498918      -2.33110044
O        4.58413000       1.49832000       2.70637000       0.28902037      -0.70582286       0.60214715
O        0.60823000       2.08498000       2.86743000       0.96864512      -0.66461325       0.11169486
Zn       5.65094000       1.27598000       1.15006000       0.15953719      -0.25624078      -0.67489815
Zn       4.42744000       3.66760000       2.35565000      -0.23986676      -0.36612957      -0.76987823
Zn       7.15497000       3.84223000       0.30173000       1.34089971      -1.10079427      -0.75207524
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.77202134 magmom=9.999695 free_energy=-80.77202134 stress="-0.032413715033532964 0.007311774786821307 -0.004545094370659288 0.007311774786821307 -0.009128719399673317 -0.0005040115237712 -0.004545094370659288 -0.0005040115237712 0.007220250002289885" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.07438000       1.21205000       1.19887000      -0.30009165      -1.40946788      -0.12449778
Cr       1.06354000       3.85728000       2.12387000       1.28332903       2.35341953      -0.88884039
Cr       2.65074000       1.57964000       2.77302000      -0.11108686      -2.04791292       0.54394009
O        5.42777000       4.50957000       0.97575000       0.88275323      -0.70962542      -0.44540820
O        2.17351000       0.41781000       1.05353000      -1.51832541       1.10312274       0.54242874
O        7.37053000       2.08401000       1.56130000      -0.32611051       0.69256233      -0.72395363
O        2.81591000       3.08099000       1.55439000       0.13196014       0.22422435      -0.15545885
O        8.77066000      -0.40052000       2.50819000      -0.43177931       0.78418581       0.44646359
O        4.48500000       1.30820000       2.79316000       1.99580147       0.10810489      -0.51536780
O        0.76881000       2.10434000       2.85600000      -1.26854348      -1.17371341       0.69472502
Zn       5.62049000       1.26104000       1.15929000       0.03547045       0.13477188       0.28627538
Zn       4.43868000       3.64750000       2.46176000      -0.27757646      -0.01167356      -0.25128734
Zn       7.14359000       3.75812000       0.12407000      -0.09580065      -0.04799832       0.59098116
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.60580537 magmom=10.0045779 free_energy=-80.60580537 stress="-0.04111633719702322 0.018157567581702665 0.007899429997724257 0.018157567581702665 -0.02657962551515469 -0.002947141519043192 0.007899429997724257 -0.002947141519043192 -0.02814264877207226" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.07460000       1.14044000       1.26708000      -1.81657979       1.57636738      -1.36211429
Cr       1.11341000       4.02401000       2.11496000      -0.12345670      -1.09632162       0.04563483
Cr       2.66750000       1.60182000       2.71304000      -0.59548883      -1.39299563       1.38457467
O        5.51791000       4.42932000       1.06015000       0.07903914      -0.42834586      -0.85953324
O        1.91984000       0.54806000       1.13910000       1.56072815       0.06430871      -0.53592355
O        7.35021000       2.11016000       1.55717000      -0.00767015      -0.43825703      -1.72959230
O        2.76560000       3.14840000       1.55389000       1.61529494      -0.02355603      -0.30765117
O        8.76060000      -0.33963000       2.36893000      -0.84198233      -1.10345800       1.98026062
O        4.59981000       1.19812000       2.76494000      -1.36460551       0.60841659      -0.14308933
O        0.75009000       2.01170000       2.90404000      -0.25800638       1.45166870       0.05055003
Zn       5.61184000       1.24963000       1.17986000       1.42723647      -0.37908844      -0.01436800
Zn       4.43794000       3.63125000       2.53335000       0.31215131       0.28355100      -0.13117191
Zn       7.13607000       3.69210000       0.02121000       0.01333966       0.87771023       1.62242364
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.86859014 magmom=9.9996369 free_energy=-80.86859014 stress="-0.054632554328681915 0.02258350027098336 0.0023366520341126175 0.02258350027098336 0.010410979060268161 -0.010647094208304153 0.0023366520341126175 -0.010647094208304153 0.012012957011187465" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.03857000       1.15475000       1.26952000       0.50886363       0.61327203      -0.51320849
Cr       1.16703000       4.12764000       2.09693000      -0.14270731      -2.64398595       0.26662693
Cr       2.65032000       1.55180000       2.73748000      -2.15690241       1.31578117       1.09575023
O        5.62437000       4.27088000       0.97476000      -0.98968939       1.02385892       0.58343241
O        1.88793000       0.62957000       1.16608000       0.97999419       0.30518323      -0.81045954
O        7.35540000       2.06296000       1.21010000      -1.11911987       0.83788885       0.76939693
O        2.90083000       3.20738000       1.54760000      -0.20366182      -0.42755793       0.04576681
O        8.73193000      -0.41559000       2.56888000       0.04346159       0.67178342       0.13300501
O        4.46861000       1.21167000       2.70326000       1.91776701      -0.75928541       0.26236875
O        0.66429000       2.17849000       2.91616000       0.25798036      -0.16365566      -0.11903561
Zn       5.66962000       1.21614000       1.19791000      -0.48270494      -0.80795850      -0.53494637
Zn       4.44845000       3.62748000       2.59458000       0.12746830       0.12724602      -0.50846978
Zn       7.22445000       3.15987000       3.01876000       1.25925065      -0.09257021      -0.67022727
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.07986697 magmom=9.9992425 free_energy=-80.07986943 stress="-0.017867454523026332 0.0006304625762767839 -0.005427427754911352 0.0006304625762767839 -0.021924677818891316 -0.00719414445346524 -0.005427427754911352 -0.00719414445346524 -0.002561841925985992" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.88117000       1.25150000       1.25133000       2.74244248       0.26768531       1.16034640
Cr       1.22257000       4.09275000       2.08518000      -0.29933441       0.31958672      -0.08926684
Cr       2.53795000       1.57074000       2.83015000       1.98789350       0.94443550      -0.29607550
O        5.58731000       4.30327000       0.98871000       0.70034389       0.32713189       0.58296151
O        2.03486000       0.66613000       1.10568000      -1.30376376      -0.24597849       0.73257586
O        7.24800000       2.11984000       0.95655000       0.24570167      -0.30612126       1.78651900
O        2.92059000       3.18988000       1.58546000      -0.46089980      -0.52383000      -0.10778892
O        8.80930000      -0.40337000       2.81473000      -0.53481548       0.11722040      -2.36283691
O        4.51366000       1.11343000       2.71176000      -0.17605364       0.00716425       0.28681766
O        0.63539000       2.38126000       2.86399000      -0.41717942      -2.10443355       0.42692070
Zn       5.71182000       1.12383000       1.18706000      -1.97018887      -0.64853291      -0.12096928
Zn       4.46324000       3.62991000       2.63531000      -0.50810279      -0.08820981      -1.06710514
Zn       7.28503000       3.13880000       2.96326000      -0.00604337       1.93388196      -0.93209854
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.06072623 magmom=9.9999041 free_energy=-80.06072624 stress="-0.018486651718342188 0.014218304888649141 0.014232303513837419 0.014218304888649141 -0.03819372562024093 -0.014793980602566037 0.014232303513837419 -0.014793980602566037 -0.0014290578143979868" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.88843000       1.35375000       1.26372000       2.58413495      -2.01128321      -0.53019723
Cr       1.25238000       4.04504000       2.08342000      -2.19525740       2.46524735       0.53425504
Cr       2.51247000       1.64129000       2.93790000       1.49340471      -2.73680924      -0.78137280
O        5.63378000       4.36670000       1.14469000       0.18567148      -2.26480362      -0.82430329
O        1.96365000       0.64924000       1.18340000      -0.52733832       0.49908341       0.39105458
O        7.19011000       2.16709000       1.06389000      -0.08133917       0.46267066       0.77709779
O        2.76466000       3.06872000       1.64545000       2.96609065       0.38699707      -0.27629148
O        8.90939000      -0.29105000       2.65202000      -1.58550228       0.26170524      -0.67060858
O        4.49918000       0.99599000       2.79363000      -0.93744400       0.70744857      -0.20453389
O        0.60363000       2.32051000       2.81959000      -0.76460049      -0.75133688       1.26408992
Zn       5.65397000       0.97447000       1.16585000      -0.81264766       2.24288184       0.50569664
Zn       4.46130000       3.62934000       2.62832000       0.18240223      -0.06947291      -0.41278493
Zn       7.38080000       3.21207000       2.82986000      -0.50757472       0.80767171       0.22789823
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.61155929 magmom=9.9991174 free_energy=-79.61155929 stress="-0.03536483195698371 0.00036543249501896615 0.021291762835090298 0.00036543249501896615 -0.04447377265711253 -0.00591603146428836 0.021291762835090298 -0.00591603146428836 -0.0163603633455291" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.03052000       1.35520000       1.24355000      -1.80973590      -0.60882038      -0.83629213
Cr       1.17904000       4.10697000       2.11083000      -0.36773701      -1.28065193       0.40020360
Cr       2.58405000       1.58654000       3.01351000      -1.96686478      -0.59497246      -0.10140808
O        5.70497000       4.12178000       1.16260000      -0.98514978       1.53443584      -1.31424899
O        1.79686000       0.66820000       1.35145000       2.20257985       0.95850669      -1.37073119
O        7.20310000       2.17187000       1.32576000      -0.17492781      -2.09095855      -1.40892997
O        2.89155000       3.03784000       1.71305000      -0.41929092       0.97523850       0.17273177
O        8.81391000      -0.17788000       2.32166000      -0.88980993      -1.49783862       2.17711002
O        4.29527000       0.98519000       2.85552000       2.62976221      -1.07462086      -0.56687967
O        0.52475000       2.18904000       2.94349000       1.12288997       2.26723026      -0.07400849
Zn       5.54512000       0.89458000       1.16704000       0.65583351       1.20380068       0.69255048
Zn       4.46924000       3.62140000       2.59856000       0.94309328      -0.24746741       0.45893627
Zn       7.46349000       3.35345000       2.69219000      -0.94064270       0.45611825       1.77096637
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.15371365 magmom=9.9938561 free_energy=-80.15371365 stress="-0.03312109086543975 -0.014295187779337243 0.009064380706509433 -0.014295187779337243 -0.03300515844726025 0.019055075984541543 0.009064380706509433 0.019055075984541543 -0.014001025323162674" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.02241000       1.32649000       1.20624000      -0.66351506       0.20739846       0.05801804
Cr       1.10370000       4.11980000       2.13920000       1.29127390      -0.53262380      -0.49461473
Cr       2.50578000       2.02225000       0.03180000       0.79708913       2.14857364      -0.76970136
O        5.63092000       4.14909000       0.94853000       1.08428527       0.14143719       0.34075906
O        1.94460000       0.73484000       1.32935000      -0.49771469      -1.05278975       0.07324483
O        7.24369000       1.87976000       1.33723000      -0.59146531       1.33862385       0.45986366
O        2.85553000       3.14468000       1.78728000       0.13080582      -0.50902552      -0.17094364
O        8.72878000      -0.20813000       2.37459000       1.10515782       1.42688465       1.02809102
O        4.40894000       0.86859000       2.80537000      -0.35122769       0.03863091      -0.11252859
O        0.61932000       2.39003000       3.01716000      -0.38855927      -1.09765576      -0.00126654
Zn       5.49683000       0.89791000       1.20193000       1.26790479       1.01567414       0.50655014
Zn       4.51360000       3.60331000       2.59217000      -0.68260793      -0.22577467      -1.18154235
Zn       7.46375000       3.44573000       2.65855000      -2.50142679      -2.89935333       0.26407044
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.09339108 magmom=9.999195 free_energy=-80.09363112 stress="-0.03374620830068225 -0.002974825582974828 0.021342306376263408 -0.002974825582974828 -0.01567662810948939 0.0035968559053885804 0.021342306376263408 0.0035968559053885804 -0.028112446939532826" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.97421000       1.32246000       1.20336000       1.96243214       1.12045625       1.95276045
Cr       1.10339000       4.09699000       2.13197000       0.79614926       0.42150404      -0.21335439
Cr       2.54646000       2.06283000       0.02003000      -0.58494607      -0.08718032      -0.37720839
O        5.76904000       4.23593000       0.82002000      -0.45062267      -0.21062920       0.66389375
O        2.03471000       0.63347000       1.31912000      -0.58341672       0.94168477      -0.22288481
O        7.21866000       1.82715000       1.40790000      -0.72260910       1.80119673       0.50442354
O        2.78238000       3.14799000       1.82058000       2.15714664      -0.71319706      -0.61234991
O        8.89603000      -0.07195000       2.60648000      -1.66777131      -2.03217368      -1.27931364
O        4.43227000       0.77095000       2.76625000      -0.37042343       0.19431157       0.68275191
O        0.57793000       2.95648000       0.04416000      -0.90277373      -1.91477331       0.48181021
Zn       5.52351000       0.95857000       1.25427000       0.74105782       0.50494300      -0.44290854
Zn       4.51709000       3.57536000       2.52791000      -0.57417637       0.48524193      -0.78149800
Zn       7.35117000       3.40186000       2.64734000       0.19995356      -0.51138472      -0.35612217
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.07206702 magmom=10.0007284 free_energy=-80.07206933 stress="-0.023688147584533772 -0.005069049201295149 0.011787317693207974 -0.005069049201295149 -0.047356850565023555 -0.019020774816189356 0.011787317693207974 -0.019020774816189356 -0.019203026589314217" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.05098000       1.33488000       1.28944000       0.61136672      -1.84742419       1.33264526
Cr       1.16567000       4.07874000       2.11024000       0.00472762      -0.85859084       0.64326233
Cr       2.66578000       1.60188000       2.99215000      -2.13006147      -2.33847286       0.35235871
O        5.84068000       4.31886000       0.90896000      -2.29107130       0.18384189       0.15964970
O        1.96150000       0.62348000       1.31249000      -0.08802815       1.35926803      -0.29155095
O        7.18161000       2.03678000       1.51271000       0.44486301      -2.77039916      -2.57702345
O        2.92008000       3.02334000       1.72424000      -0.65825317       0.75157577      -0.71514617
O        8.89794000      -0.23333000       2.65407000      -1.40660086      -0.13183097      -0.19956112
O        4.32873000       0.72459000       2.85853000       1.95514781      -0.23014533      -0.35830567
O        0.52343000       2.76410000       0.15503000       0.83791674       1.11775908      -1.41682039
Zn       5.59852000       1.05699000       1.29613000      -0.57875210      -0.43139398      -0.10288083
Zn       4.49713000       3.57381000       2.39894000       2.16438462       1.79441524       0.78965301
Zn       7.21891000       3.32478000       2.62810000       1.13436052       3.40139731       2.38371956
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.13980606 magmom=9.9970027 free_energy=-80.13980606 stress="-0.06034403842550441 -0.0033111846291647 0.007378963109633212 -0.0033111846291647 -0.02145607716634583 -0.003251717096832075 0.007378963109633212 -0.003251717096832075 -0.012316101179997947" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.00328000       1.27968000       1.47372000      -0.46009769      -1.47776677      -1.13514521
Cr       1.22371000       4.03599000       2.11572000      -0.75233099      -0.47084291       0.12443036
Cr       2.61733000       1.52383000       2.94104000       0.21501866      -0.47848347      -0.28834353
O        5.53225000       4.40539000       1.00461000       2.01942778      -0.64087882      -2.72567071
O        1.82904000       0.72514000       1.30514000       1.28870454      -1.55765507      -0.33901980
O        7.31343000       1.94205000       1.26004000      -1.05968605       1.94452480       0.48136014
O        2.89101000       2.99692000       1.54858000       0.76751171       0.85237360       1.47566022
O        8.40914000       4.71941000       2.57976000       0.85886252       1.80796594       0.40029221
O        4.43467000       0.69939000       2.90007000      -0.16829600       0.54584482      -0.69800979
O        0.60849000       2.72086000       0.06479000       0.05734681       0.33501360       0.01025599
Zn       5.64484000       1.14235000       1.33548000      -0.99484104      -0.10246642       0.28516886
Zn       4.55863000       3.65185000       2.30377000      -1.92385202      -0.12558711       1.99252672
Zn       7.12636000       3.35788000       2.68918000       0.15223177      -0.63204218       0.41649457
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.22337863 magmom=9.9989341 free_energy=-80.22338209 stress="-0.06622986747679299 0.015408634672045767 0.008350435461553328 0.015408634672045767 -0.02114001673116912 0.008575259232742887 0.008350435461553328 0.008575259232742887 -0.02378257615004639" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.00975000       1.16256000       1.56409000      -0.42011197       1.46434225      -3.08540924
Cr       1.22181000       3.97488000       2.12382000      -0.35116829      -0.31330830      -0.17205167
Cr       2.60254000       1.43409000       2.89498000       0.94491601       1.28748358       0.67365893
O        5.56128000       4.36805000       0.71014000      -0.53902723       0.69815424       2.22826364
O        1.89920000       0.54963000       1.28013000       0.51068645       0.51761781      -0.56244594
O        7.35162000       2.11330000       1.11201000      -0.84216947       0.51174934       1.08387710
O        2.88645000       3.07405000       1.62012000       1.07061448      -1.11270321      -0.11187943
O        8.87118000      -0.38213000       2.55464000      -1.14048946      -0.98276588       1.66593269
O        4.45980000       0.79043000       2.81349000       0.32560650      -0.15519965       0.07708463
O        0.80765000       2.26464000       2.96433000      -0.81823038      -1.20680326       1.17246843
Zn       5.63743000       1.20354000       1.37398000       0.14980022      -0.00812163      -0.80259825
Zn       4.53723000       3.72705000       2.29862000      -2.07785508       0.47900209      -0.96391345
Zn       7.07400000       3.37164000       2.76563000       3.18742821      -1.17944740      -1.20298745
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.99255963 magmom=9.9995779 free_energy=-80.99255999 stress="-0.029877593580224588 0.0003357507050198994 0.006174768481554915 0.0003357507050198994 -0.012485582276198448 0.0029959055248248946 0.006174768481554915 0.0029959055248248946 -0.014387010221438878" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.02529000       1.12047000       1.47797000       0.82116224       0.95759178      -1.33233330
Cr       1.19212000       3.88751000       2.12373000       0.05804099       0.12095970       0.11515338
Cr       2.65824000       1.41863000       2.88771000      -0.31971773      -0.21452574       0.65867051
O        5.53628000       4.47758000       0.76004000       0.10336436       0.05199563       0.07629943
O        2.04767000       0.41130000       1.20478000      -0.70659468       1.04559227       0.35500309
O        7.29171000       2.34014000       1.19951000       0.22524778      -1.69254678      -0.20196802
O        2.91583000       2.94691000       1.69902000      -0.32325984      -0.27263557      -0.91367180
O        8.89792000      -0.37977000       2.76395000      -0.93362655       0.14083400      -0.15926044
O        4.45913000       0.87080000       2.76015000       0.94395342      -0.57904378       0.65202467
O        0.79759000       2.16611000       3.00918000      -0.92750437      -1.24914336       0.61845277
Zn       5.63668000       1.25941000       1.36546000       0.30030837       0.04561236      -1.31153662
Zn       4.42332000       3.82284000       2.27580000       0.39823399       1.09478741       0.33753457
Zn       7.16918000       3.32173000       2.78766000       0.36039201       0.55052208       1.10563178
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.73769064 magmom=9.9997418 free_energy=-80.73769064 stress="-0.013132125351756976 -0.01658558522513675 0.000862876315914346 -0.01658558522513675 -0.0360795490831319 -0.008852837955479422 0.000862876315914346 -0.008852837955479422 -0.032564306982552624" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.02788000       1.14615000       1.32293000       0.64244929      -0.30078591       2.22478276
Cr       1.16132000       3.80401000       2.13829000      -0.41747798       0.48287631       0.50557861
Cr       2.70953000       1.38693000       2.91585000      -1.46480939      -1.35097406       0.38044778
O        5.47817000       4.59141000       0.88638000       0.85054807      -1.58508686      -1.43251192
O        2.04575000       0.40190000       1.23099000      -0.53690201      -0.17226815       0.38136067
O        7.29387000       2.24848000       1.25637000       0.49420417      -0.16728577      -0.17808368
O        2.82874000       2.80457000       1.64202000       1.05608198       1.82817951       0.22628612
O        8.83503000      -0.42110000       2.87878000      -0.00906129      -0.35526730      -2.43803665
O        4.52289000       0.87880000       2.82826000       0.01408991       0.07088227      -0.58740423
O        0.59515000       2.45496000       0.08942000       0.68796018       1.46551145      -1.21156336
Zn       5.65500000       1.31871000       1.29408000      -0.15640339      -0.15048128       0.06727126
Zn       4.31689000       3.96702000       2.26618000       0.16186760       0.22163640       0.71667290
Zn       7.30628000       3.28242000       2.85144000      -1.32254715       0.01306342       1.34519974
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-81.20679368 magmom=9.9995408 free_energy=-81.20679368 stress="-0.04532779410033943 -0.0005997597440413232 0.012000224694578192 -0.0005997597440413232 -0.005756300566534893 -0.003626451743565475 0.012000224694578192 -0.003626451743565475 0.0010022781316070992" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.00676000       1.14341000       1.27228000       0.77221284      -1.68354482       0.19695337
Cr       1.12055000       3.76116000       2.17719000       0.26229812       0.65753073      -0.21217945
Cr       2.68122000       1.30176000       2.95820000      -1.42679866       1.46227038       0.15863943
O        5.56522000       4.41093000       0.73087000      -0.69561383       0.04693212      -0.01956998
O        1.92345000       0.35151000       1.36813000       0.94129405       0.81259379      -1.15267438
O        7.40599000       2.09456000       1.25435000      -0.89139712       1.16847644       0.45555747
O        2.83820000       2.93377000       1.64747000       0.73741201      -0.80080747       0.41374247
O        8.49270000       4.75013000       2.58557000      -0.78587572       0.47187234       0.41968633
O        4.51432000       0.90624000       2.78862000       0.53916953      -0.41852306      -0.64172908
O        0.71197000       1.99476000       2.98675000       0.14114371      -0.08265222       0.16420254
Zn       5.67175000       1.35983000       1.22525000       0.17276080      -0.76547950       0.10067104
Zn       4.23958000       4.11327000       2.29295000       1.21717859      -0.47558953      -0.14198031
Zn       7.36237000       3.24642000       2.98647000      -0.98378433      -0.39307921       0.25868055
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.69208314 magmom=10.0001577 free_energy=-80.69208314 stress="-0.041039201681253246 -0.0004623985772742591 0.016678914067948934 -0.0004623985772742591 -0.03288643495102984 0.01642434650985016 0.016678914067948934 0.01642434650985016 -0.0050866098245340215" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.06352000       1.06638000       1.24459000      -0.56043707       1.41901627      -1.15070431
Cr       1.10913000       3.77959000       2.19048000       1.24070154       1.09340863      -1.08767567
Cr       2.59989000       1.30460000       2.99376000       1.65103063       2.08875719      -0.25813896
O        5.51088000       4.24179000       0.57556000      -0.53103629       0.72255166       0.92425249
O        1.95305000       0.39019000       1.33578000       0.61655297      -0.07298836      -0.92053882
O        7.44353000       2.13005000       1.34206000      -0.28416570      -0.12030665       0.26381210
O        2.88102000       2.93118000       1.76152000      -0.17996082      -0.63817589      -0.24996675
O        8.45787000       4.78413000       2.37280000      -1.19648663      -1.21457888       2.12295000
O        4.50837000       0.90081000       2.64376000       0.03925396       0.28148609       0.67113027
O        0.77603000       2.04572000       2.86714000      -1.35657703      -1.75155134       1.50200551
Zn       5.69310000       1.36094000       1.16654000       0.04692422      -0.16449004      -0.43070119
Zn       4.22863000       4.21728000       2.31203000       0.82055384      -1.75485878      -0.99232120
Zn       7.27314000       3.69594000       0.10269000      -0.30635362       0.11173011      -0.39410346
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.80884856 magmom=10.0001516 free_energy=-80.80884856 stress="-0.003908474863946785 -0.003288193493529724 0.007412995556051494 -0.003288193493529724 -0.030009293848010692 0.034250632912493445 0.007412995556051494 0.034250632912493445 -0.019923965183102493" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.07576000       1.03276000       1.17385000      -1.66402706      -0.70184508       1.37676870
Cr       1.16555000       3.85120000       2.14164000      -0.95747663      -0.37323083       0.26337495
Cr       2.61389000       1.43865000       3.00544000       0.95555430      -1.28116869       0.16974955
O        5.34395000       4.21811000       0.63780000       1.09344442       0.36153447       0.56608323
O        2.08121000       0.40163000       1.15133000      -0.88540332      -0.58534429       0.74015364
O        7.44172000       2.12624000       1.49393000      -0.55053226      -0.72013843      -0.29651445
O        2.80641000       2.83947000       1.83642000       0.79816117       2.23904640      -1.74288686
O        8.31131000       4.65621000       2.51902000       1.15110965       0.80178884       0.10008870
O        4.48645000       0.96814000       2.62615000       0.57603211      -0.05478345       0.38309317
O        0.64776000       1.87540000       2.96046000       0.84821461       1.50045393      -0.78679701
Zn       5.71875000       1.34737000       1.07925000      -0.26801449      -0.13360947       0.01518186
Zn       4.26379000       4.23417000       2.27316000      -0.31435943      -1.16485406      -0.80848218
Zn       7.24739000       3.63868000       0.23476000      -0.78270307       0.11215066       0.02018669
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.38500113 magmom=10.0002842 free_energy=-80.38500119 stress="-0.042659974869607084 0.009862360382034606 0.003282320807661108 0.009862360382034606 -0.003959781648063355 -0.006537956018088465 0.003282320807661108 -0.006537956018088465 -0.028519314004959422" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.01556000       0.98763000       1.17264000       1.12608033       1.15005092       2.44720821
Cr       1.18643000       3.92015000       2.09362000      -2.27586262      -0.99708688       1.40596641
Cr       2.70713000       1.56428000       3.00161000      -1.52891721      -1.44005570      -1.00981876
O        5.40689000       4.30551000       0.77272000       1.01576590       0.78620930      -1.79229865
O        2.02901000       0.28510000       1.06494000       0.01790457       2.27825055      -0.22501026
O        7.36711000       1.95151000       1.62590000      -0.28169612       0.65436397      -0.01490856
O        2.78182000       3.06865000       1.66563000       1.91268350      -1.07625735       0.22909183
O        8.41382000       4.61193000       2.72469000      -0.85308536      -0.60730403      -1.79465635
O        4.52038000       1.06681000       2.69716000       0.40992353      -0.65778665      -0.94769055
O        0.64743000       1.90293000       2.94639000       0.76515641       0.66163229      -0.22735041
Zn       5.73693000       1.31934000       0.97243000      -0.23842606      -0.58877093       0.79034083
Zn       4.28667000       4.17904000       2.19616000      -0.53762231      -0.16877203       1.62564181
Zn       7.17655000       3.57677000       0.39414000       0.46809547       0.00552655      -0.48651555
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.28763526 magmom=9.9995489 free_energy=-80.28765092 stress="-0.05437160692464899 0.0282216994200194 -0.018168427776374157 0.0282216994200194 -0.007718443515812411 -0.016793740203601904 -0.018168427776374157 -0.016793740203601904 0.00741598118818337" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.98193000       1.00817000       1.30879000       1.90060890       0.54477921       0.02112076
Cr       1.12441000       3.94473000       2.10733000       1.24978945      -1.04474120      -0.21115555
Cr       2.73995000       1.61535000       2.93989000      -1.20616588      -1.47212585      -1.52765280
O        5.59792000       4.55417000       0.61123000      -1.28129357      -0.81520318      -0.04690003
O        1.87981000       0.40072000       0.99110000       0.64002060       1.11685703       0.41929071
O        7.30280000       1.87351000       1.75352000       0.06294179       1.20513578       0.15985718
O        2.90553000       3.16916000       1.52369000      -0.57967741      -0.95362235       0.79155534
O        8.46497000       4.55833000       2.65653000      -2.14645955       1.12345953      -0.06701735
O        4.55480000       1.05534000       2.58930000      -0.19841718      -0.44589448      -0.57837748
O        0.80389000       2.07371000       2.86625000      -1.09119830      -0.47323585       0.61758005
Zn       5.74193000       1.26122000       0.90343000      -0.27046714       0.38160854       0.72544191
Zn       4.30458000       4.11825000       2.18835000       1.67185084       0.93979330       0.25919900
Zn       7.13175000       3.50705000       0.53423000       1.24846746      -0.10681049      -0.56294174
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.29440839 magmom=9.9997074 free_energy=-80.29440841 stress="-0.0253158388303952 0.02531505867296201 -0.007885267869962917 0.02531505867296201 -0.04011384632357757 0.01896283183487582 -0.007885267869962917 0.01896283183487582 0.002273754761307774" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.01802000       1.05448000       1.42848000      -0.32076557       1.29576243      -1.24869732
Cr       1.10250000       3.92443000       2.12966000       0.37019349       1.25118715      -1.01112492
Cr       2.70614000       1.58980000       2.79926000      -1.30318762      -1.06548155      -0.08731332
O        5.58275000       4.57721000       0.45304000       0.60160704      -1.39224432       1.37375640
O        1.81907000       0.60520000       0.99174000       1.31892859      -0.93078628       0.89690177
O        7.30878000       1.99795000       1.88690000      -0.46446185      -0.56894765      -0.48261683
O        2.87272000       3.05968000       1.54348000       0.83259750       0.92663525      -0.15427268
O        8.30151000       4.67373000       2.50102000       0.22568680       0.11401832       0.75341415
O        4.48234000       0.97076000       2.38248000       0.53248363      -0.32141690       0.77024324
O        0.79956000       2.19933000       2.87568000      -1.19591557      -1.57612662       1.13326658
Zn       5.73367000       1.23470000       0.88124000      -0.04456858       0.95949418       0.20997705
Zn       4.38487000       4.09947000       2.18852000      -1.05395757      -0.20284923      -1.75258714
Zn       7.15101000       3.44600000       0.63297000       0.50135973       1.51075522      -0.40094698
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.45320265 magmom=9.9997269 free_energy=-80.45320265 stress="-0.01070283995995256 0.0033258797256318076 -0.014355897072393481 0.0033258797256318076 -0.0361511685466232 0.017634652168306064 -0.014355897072393481 0.017634652168306064 -0.005709854338925578" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.01199000       1.18048000       1.49469000      -0.99100289       0.53246991      -2.37935141
Cr       1.09303000       3.94573000       2.11122000       0.04540439       0.40221740      -0.33241808
Cr       2.61334000       1.50285000       2.65359000       0.99987454       0.68360490       2.65458544
O        5.59315000       4.31565000       0.54664000      -1.19154888       1.23486419       0.01692175
O        1.94152000       0.59264000       1.15019000      -0.81974444      -0.91451780      -0.91410421
O        7.27574000       1.99201000       1.92456000      -0.25208123      -0.86384875      -0.40468877
O        2.86357000       3.07167000       1.56647000      -0.13269761      -0.03489736      -0.53966857
O        8.65344000      -0.35642000       2.43402000       0.51637595      -1.31243480       1.26807043
O        4.43413000       0.84744000       2.34334000       0.62716674       0.21141366       0.85411444
O        0.53935000       2.68853000       0.00835000       0.53918066      -0.11992647       0.52760240
Zn       5.72053000       1.26161000       0.87299000      -0.26519364      -0.36340221      -0.15535702
Zn       4.43190000       4.07509000       2.10886000      -0.36872912      -0.60338458      -0.16590115
Zn       7.20975000       3.45804000       0.70864000       1.29299553       1.14784192      -0.42980525
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.87912744 magmom=9.9945607 free_energy=-79.8791285 stress="-0.032654683185850165 -0.0030809402820615667 0.003319354889440664 -0.0030809402820615667 -0.013983871752424463 0.01959713259598202 0.003319354889440664 0.01959713259598202 -0.013452766043507607" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.02505000       1.32003000       1.45163000      -0.04035357      -3.67499038      -0.12327632
Cr       1.08367000       3.98490000       2.06765000       0.43879494      -1.88961502       0.98847983
Cr       2.58397000       1.44764000       2.64257000       1.29460440       0.72554165       2.40966786
O        5.50663000       4.25405000       0.61075000       1.62857620       0.57255600      -1.93970382
O        1.92225000       0.39254000       1.19476000      -0.09364524       2.54442851      -1.65590662
O        7.22016000       1.80314000       1.87566000      -0.39928212       1.29122308       0.02088829
O        2.75766000       3.06111000       1.53448000       0.77695932      -0.96729379      -0.20399407
O        8.83907000      -0.38795000       2.55933000      -1.72744716       0.43157179       0.64678243
O        4.43688000       0.78967000       2.50311000      -0.10875340       0.34997189      -0.28996338
O        0.45482000       2.69693000       0.20042000       0.41192319       0.95841233      -1.51720217
Zn       5.69052000       1.27495000       0.85699000      -0.40965915      -0.47391940       0.23992770
Zn       4.43654000       4.01165000       2.02164000      -1.64508272      -0.71163591       1.84446306
Zn       7.33538000       3.54256000       0.76596000      -0.12663468       0.84374926      -0.42016280
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.06313501 magmom=9.999551 free_energy=-80.06314466 stress="-0.02217584183213167 0.013181062715454647 -0.02842649345816743 0.013181062715454647 0.009732459597503072 0.009675415718062137 -0.02842649345816743 0.009675415718062137 0.021728802916008698" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.95967000       1.28174000       1.39044000       0.60362322      -1.43933098       0.36883149
Cr       1.09652000       3.95740000       2.05419000       0.21162074       0.14276716       0.43274211
Cr       2.64362000       1.44345000       2.77563000      -2.28700882      -0.58110114       0.54102482
O        5.64436000       4.33337000       0.35566000      -0.95280512       0.20313029       1.13085027
O        1.81032000       0.47415000       1.00954000       0.87998337       0.86343754       1.10358465
O        7.16719000       1.81928000       1.81120000       0.14259769       1.25835434      -0.11093715
O        2.71362000       2.88603000       1.51195000       1.83219551       1.38373371       0.06234225
O        8.84634000      -0.40311000       2.76209000      -1.32463943       0.66185663      -1.01623242
O        4.36197000       0.81557000       2.61765000       1.03756103      -0.86529444      -1.27396629
O        0.44961000       2.86763000       0.18757000      -0.32689390      -1.30910601      -0.72406160
Zn       5.64257000       1.26136000       0.85366000       0.60156265      -0.47945110       0.49930283
Zn       4.37105000       3.90635000       2.00464000       0.47405497       0.27801199      -0.60370108
Zn       7.47544000       3.68060000       0.80397000      -0.89185193      -0.11700799      -0.40977988
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.02827069 magmom=9.9998543 free_energy=-80.02827069 stress="0.0030514929106622503 -0.019515982216983804 -0.01974548981634972 -0.019515982216983804 -0.016961913778538642 0.011346093342020637 -0.01974548981634972 0.011346093342020637 0.009112952623606278" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.91139000       1.14587000       1.34884000       0.09190896       2.61577549       0.95327721
Cr       1.11762000       3.93089000       2.06705000       0.61015549       1.12484833      -0.47767333
Cr       2.62019000       1.42874000       2.92030000      -0.25011057       0.83053250      -1.98720435
O        5.62304000       4.45530000       0.31321000      -0.26886869      -0.31860373       1.15466695
O        1.81062000       0.62923000       1.04435000      -0.33980002      -1.87093138       1.97818781
O        7.21701000       2.05711000       1.70937000      -0.05949449      -0.26185422      -0.42745910
O        2.87850000       2.90876000       1.54548000      -1.68296523      -0.18971475       0.21626448
O        8.69727000      -0.31287000       2.71172000       0.33184442      -0.54456460      -1.34701036
O        4.34462000       0.73678000       2.48677000       0.28077630      -0.02394468      -0.09197889
O        0.44498000       2.88889000       0.04953000       0.04891418      -2.10165850       0.32905266
Zn       5.62610000       1.22175000       0.87658000       0.37333073      -0.20569499       0.23229099
Zn       4.34038000       3.82373000       1.97068000       2.94536740       1.88831409       0.19254028
Zn       7.55730000       3.80411000       0.81953000      -2.08105848      -0.94250355      -0.72495437
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.23909829 magmom=9.996036 free_energy=-80.23909829 stress="-0.0007058824072937066 0.0004962014048133089 0.020204070156657726 0.0004962014048133089 -0.060734526154433824 0.019149339430930237 0.020204070156657726 0.019149339430930237 -0.011398779593276663" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.86769000       1.15182000       1.34701000       1.78158668       2.87007601      -0.99593248
Cr       1.15212000       3.94335000       2.07001000      -1.33684345      -1.09276535       0.92946135
Cr       2.57018000       1.43129000       2.96011000      -0.23610038      -0.61752302      -0.63317747
O        5.53661000       4.48149000       0.51534000       0.93716933      -0.99315919      -0.48676206
O        1.79460000       0.48962000       1.38181000       0.52485570       1.41971742      -1.96372218
O        7.27819000       2.18461000       1.53532000      -1.31560997      -1.25265906       0.20428117
O        2.73307000       2.93809000       1.64209000       1.89312438      -0.07277388       0.09580864
O        8.67298000      -0.33160000       2.44863000      -0.35870276      -1.78164181       1.77357438
O        4.32637000       0.69374000       2.36066000       0.26687668       0.63565463       1.13335584
O        0.60253000       2.15092000       2.94786000      -0.38837317      -0.26503806       0.65636104
Zn       5.63466000       1.17955000       0.91115000      -0.13108908       0.94295275      -0.07958825
Zn       4.44448000       3.83097000       1.94175000      -0.13032298       0.35212568       0.61750466
Zn       7.53082000       3.88368000       0.79323000      -1.50657099      -0.14496613      -1.25116463
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.22894435 magmom=10.0003759 free_energy=-80.22894435 stress="-0.054741260664636957 -0.0027598160668404633 0.02049366175597112 -0.0027598160668404633 -0.03155159741674343 0.003081075248454905 0.02049366175597112 0.003081075248454905 -0.02739443406563033" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.90437000       1.29307000       1.31258000       0.33367853      -2.55395022       0.13176026
Cr       1.12206000       3.90545000       2.11022000      -0.44268445      -0.71449544       0.72930155
Cr       2.53282000       1.40529000       2.94735000       1.40758724      -0.26216759       0.74921906
O        5.62614000       4.35514000       0.57609000      -1.04776522       0.76442719      -1.32986648
O        1.84442000       0.47559000       1.41249000      -0.18482292       0.51002725      -2.25661333
O        7.17837000       2.05342000       1.39008000       0.90436854       0.80818653       0.25641500
O        2.76753000       2.93240000       1.74806000       1.35785992       0.27868420      -0.63338323
O        8.31878000       4.61823000       2.44182000       0.03290576       1.37219495       0.01974764
O        4.32432000       0.79230000       2.48220000       1.22004031      -0.38437781       0.53698468
O        0.62249000       1.94382000       2.94882000      -0.51732159       2.22652457       0.55774826
Zn       5.63197000       1.17864000       0.93854000      -1.52934026      -0.10475930      -0.41834266
Zn       4.54859000       3.86329000       1.96388000      -1.59018980      -0.40937246       1.46096892
Zn       7.42845000       3.94210000       0.71040000       0.05568393      -1.53092188       0.19606034
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.08805271 magmom=10.000594 free_energy=-80.08805271 stress="-0.07081586733761433 0.008571972204376834 -0.02626505183865931 0.008571972204376834 -0.015788484703621014 0.027842006743130726 -0.02626505183865931 0.027842006743130726 -0.033769361047713026" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.96364000       1.31179000       1.29343000       0.66111808      -2.55486892       0.27476986
Cr       1.07463000       3.83960000       2.18283000       2.46688022       0.98497339      -0.92482773
Cr       2.58666000       1.37140000       2.94130000       1.22221655       1.42986749      -0.62422556
O        5.54023000       4.36611000       0.40399000       1.16420629       0.28300191       2.87309890
O        1.86522000       0.50889000       1.11224000      -0.50929055      -0.80285399       1.47745093
O        7.26043000       2.01831000       1.29953000      -1.02092773       0.76580475       0.29474727
O        2.95279000       2.94814000       1.76257000      -1.55702590      -0.35742853      -0.69305677
O        8.39591000       4.61905000       2.43184000      -1.42204161       1.68742774       0.02341639
O        4.43627000       0.85985000       2.70027000      -1.15171252      -0.23692379      -2.19801994
O        0.58908000       2.12051000       3.01206000       0.44860778      -0.28868486      -0.33252195
Zn       5.56904000       1.18303000       0.95797000       1.40555638       0.25987976       1.94407552
Zn       4.56682000       3.87658000       2.05163000      -2.25505588      -0.02725866      -2.31148881
Zn       7.33337000       3.92278000       0.63333000       0.54746889      -1.14293627       0.19658189
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.29008013 magmom=9.9991304 free_energy=-80.29010119 stress="-0.04508426949454086 0.0064301467679985765 0.03291063371257502 0.0064301467679985765 -0.045059503829204796 0.0487527095427206 0.03291063371257502 0.0487527095427206 -0.0181527916912667" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.00879000       1.17705000       1.28141000      -0.33944776       2.01569615      -1.24676714
Cr       1.14277000       3.85941000       2.20339000       0.15608048       2.53497400      -1.67549806
Cr       2.70777000       1.40645000       2.90715000      -3.46945394       0.52149115       0.23977730
O        5.50547000       4.47829000       0.66620000       0.03742100      -0.02383752      -1.38157699
O        1.81089000       0.39304000       1.00781000       1.16030859       0.38974495       0.83450255
O        7.28951000       2.10608000       1.29085000      -0.74022582      -0.58435932       0.83901588
O        2.82245000       2.91043000       1.66340000       1.29207270       0.44364269      -0.20626634
O        8.73812000      -0.30320000       2.37998000      -0.77257804      -1.90760854       1.63011316
O        4.39528000       0.86416000       2.55824000       1.96641877      -1.03969529       0.11356948
O        0.65968000       2.27792000       3.01990000      -0.42583727      -3.15463806       0.74372467
Zn       5.55044000       1.20409000       1.05979000       1.22518402       1.07848986      -0.23424786
Zn       4.47355000       3.88389000       2.06300000      -1.12724843      -0.44794051       1.19731270
Zn       7.28111000       3.83494000       0.56199000       1.03730570       0.17404044      -0.85365935
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.55726531 magmom=10.0002501 free_energy=-80.55726532 stress="-0.019699942921548842 -0.004972044134573856 0.02033182795647994 -0.004972044134573856 -0.02779780905663307 0.024346908807421293 0.02033182795647994 0.024346908807421293 -0.00890520987185285" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.02826000       1.12860000       1.23396000      -1.39424375       0.63260090       0.75355260
Cr       1.21530000       3.98268000       2.15438000      -1.75411451      -1.86168087       0.82769794
Cr       2.69390000       1.47032000       2.87344000      -1.25016148      -1.48253563      -0.46635051
O        5.54816000       4.54580000       0.76788000      -0.67916678      -1.13242698      -1.22255888
O        1.89462000       0.30052000       1.03261000       0.62360071       2.30204989      -0.13276007
O        7.25431000       2.10024000       1.45078000       1.19576343       0.50460570       0.59538637
O        2.78586000       2.92654000       1.56730000       1.02163646       0.14610794       0.29418203
O        8.66698000      -0.31960000       2.56781000       0.68009489      -0.92870425       0.09284812
O        4.42052000       0.73911000       2.47837000      -0.60749093       0.21425326       1.65352183
O        0.64739000       2.55433000       0.04290000       0.20695808       0.65320799      -1.16237317
Zn       5.60835000       1.27769000       1.14942000       0.40864279      -0.00679430      -1.24348291
Zn       4.32540000       3.87622000       2.10437000       1.45817287       0.99137031       0.90475466
Zn       7.27455000       3.75311000       0.45101000       0.09030822      -0.03205398      -0.89441801
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.8653918 magmom=10.0002382 free_energy=-80.8653918 stress="-0.03812974160083313 0.012918550639981976 -0.006231609305979458 0.012918550639981976 -0.01305680943562549 -0.008760070461515002 -0.006231609305979458 -0.008760070461515002 -0.005230923589320173" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.01094000       1.14385000       1.22364000       1.27692986      -0.29609204       1.14850338
Cr       1.19736000       4.01180000       2.13830000      -0.32417468      -1.78275474       0.24725484
Cr       2.62813000       1.46748000       2.82332000       0.36180374      -0.96951668      -0.02317596
O        5.47820000       4.41513000       0.60657000       0.15358257      -0.20672601       0.58227746
O        1.99817000       0.44256000       1.07030000      -0.46791609       0.54857741       0.48003774
O        7.42505000       2.12632000       1.68511000      -1.37446107      -0.16336656      -1.08722423
O        2.82151000       2.95236000       1.55590000      -0.07787177       0.07280863      -0.32086827
O        8.42788000       4.68704000       2.75303000      -0.14638206       0.75335730      -1.24099038
O        4.35464000       0.69445000       2.71623000       1.96835988       0.75409990      -0.33404289
O        0.78801000       1.95591000       2.91215000      -1.61622724       1.32967797       0.08864193
Zn       5.67832000       1.33870000       1.16571000      -0.67372000      -1.11656367      -0.07407604
Zn       4.26763000       3.91403000       2.19217000       1.45951391       1.06988109       0.03986965
Zn       7.27356000       3.68238000       0.31903000      -0.53943705       0.00661740       0.49379277
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.92297494 magmom=10.0003815 free_energy=-80.92297494 stress="-0.044419767768465 0.010969195538020426 -0.015916171549967485 0.010969195538020426 -0.010109850749109122 -0.03169059270422229 -0.015916171549967485 -0.03169059270422229 -0.034551710773534215" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.00471000       1.14829000       1.27125000       0.38132698      -0.70104634      -0.44634663
Cr       1.16859000       3.93882000       2.13659000       0.87954666      -0.65091831      -0.62164775
Cr       2.59910000       1.42836000       2.78049000       0.88590091       1.18279336       1.33800273
O        5.45944000       4.24611000       0.60663000       0.41832329       0.32836368       1.11253706
O        1.96123000       0.56740000       1.19292000      -0.15024322      -1.15693298      -0.85077795
O        7.39154000       2.08241000       1.64339000      -0.83544667      -0.21095993      -1.14183699
O        2.77684000       2.97312000       1.53452000       1.11200808       0.17802499       0.03455867
O        8.57020000       4.69412000       2.68668000      -2.32745750       1.12067242      -0.05662205
O        4.52480000       0.83694000       2.84451000      -0.74876892      -0.03170199      -1.61783396
O        0.63059000       2.10256000       2.79691000       0.52786235      -0.15257022       1.84929520
Zn       5.70945000       1.33565000       1.17685000      -0.25475273      -0.74034460       0.72478416
Zn       4.28899000       4.00035000       2.26273000       0.04745473       0.15787681      -0.85198185
Zn       7.24942000       3.62871000       0.23336000       0.06424603       0.67674310       0.52786938
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.83598571 magmom=10.000002 free_energy=-80.83598571 stress="-0.03940865147468765 -0.012992891788425727 0.020112339857955318 -0.012992891788425727 -0.005442768897505061 0.014273437817724022 0.020112339857955318 0.014273437817724022 -0.011595258543170972" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.03666000       1.12278000       1.30967000      -1.03240999       0.92654586      -1.02765814
Cr       1.16574000       3.83234000       2.10409000      -0.88034142       2.20257598      -0.50119916
Cr       2.63462000       1.44808000       2.80395000      -0.07531031       0.52438009       0.85944730
O        5.51188000       4.16452000       0.83770000      -0.27781784       1.14976602      -1.16413337
O        1.89005000       0.47571000       1.23119000       1.29956392       0.43945520      -0.60651357
O        7.33531000       2.00688000       1.35420000       0.95101474       0.98670242       0.82524900
O        2.84546000       3.00941000       1.55764000       0.61085251      -0.62440133       0.17164653
O        8.80195000      -0.30423000       2.54127000      -0.28730636      -1.63487473       1.03779930
O        4.53591000       1.00313000       2.67238000      -0.60645970      -1.17646578       0.62585757
O        0.54813000       2.24232000       2.96294000       0.63025335      -2.01204397       0.56289857
Zn       5.69882000       1.27587000       1.21297000      -0.96028869      -0.65757831      -0.93137324
Zn       4.32362000       4.10423000       2.30033000       0.15351051      -0.53262137       0.86521430
Zn       7.22590000       3.60598000       0.17032000       0.47473929       0.40855992      -0.71723509
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.70615609 magmom=9.997381 free_energy=-80.70615631 stress="-0.022410434420189987 0.011407803848038776 0.02080420384823531 0.011407803848038776 -0.01694103261002971 0.029637626921737194 0.02080420384823531 0.029637626921737194 -0.006125256181244111" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.02001000       1.11332000       1.29817000       0.44681255      -0.73936333      -0.33186407
Cr       1.12311000       3.82165000       2.03784000      -0.46569928       0.78538122       0.61976451
Cr       2.67814000       1.50786000       2.88960000      -2.33449889      -0.79028610       0.80760444
O        5.52374000       4.33517000       0.85531000       0.22397016       0.29836751      -0.82664008
O        1.98316000       0.39712000       1.18534000      -0.16618463       1.19427290       0.18460756
O        7.44052000       2.09434000       1.22371000      -2.56722207      -0.00857819       1.28362388
O        2.92738000       2.96182000       1.66772000       0.10042464       0.84912817      -0.17734583
O        8.64741000      -0.35921000       2.54884000       0.88864185      -0.68878934       0.51518847
O        4.38759000       0.95164000       2.57661000       2.25099803      -0.86465431       1.04607630
O        0.57685000       2.65358000       0.17768000       0.98576236      -0.20638712      -1.60560465
Zn       5.64605000       1.17275000       1.20439000       1.37328680       0.94923676      -0.99549251
Zn       4.36482000       4.18936000       2.38823000      -0.74439617      -1.67428159       0.01176921
Zn       7.22405000       3.60937000       0.06080000       0.00810466       0.89595342      -0.53168724
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.2361203 magmom=10.0003442 free_energy=-80.23612149 stress="-0.05465234572345596 0.014093889797695892 -0.008544616094300708 0.014093889797695892 -0.061476464761306304 -0.004999467921333434 -0.008544616094300708 -0.004999467921333434 -0.023044819535292027" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.00190000       1.07371000       1.25341000       0.06430586       0.11823769       0.50254043
Cr       1.06157000       3.86863000       1.98702000       1.35263538      -0.44494940       0.75617606
Cr       2.65506000       1.52626000       3.01644000       2.77975464      -1.75113005      -0.38804230
O        5.63525000       4.52826000       0.69645000       0.73457136      -2.06358513       0.93791473
O        2.01532000       0.44841000       1.21772000      -0.84735849       0.68315217       0.50079091
O        7.20826000       2.15407000       1.33124000       1.79807016      -0.40764375      -0.65205966
O        2.90914000       3.03087000       1.79368000       0.44006690       0.30552977      -0.49430010
O        8.40766000       4.65828000       2.63853000       0.37270044       1.75497396      -0.36214215
O        4.45820000       0.82632000       2.73850000      -0.26354396       1.70631784      -0.24798781
O        0.84532000       2.57584000       0.17945000      -4.12399524       0.84112632      -0.57924690
Zn       5.65408000       1.11821000       1.14379000      -0.02575672       1.83190141       0.96457358
Zn       4.36600000       4.18204000       2.48178000      -1.17942951      -2.42967070      -2.05217209
Zn       7.29996000       3.14361000       2.93694000      -1.10202083      -0.14426015       1.11395531
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.35020207 magmom=9.9992056 free_energy=-80.3502038 stress="-0.07364233879600998 0.02487526339018715 0.01591853675112621 0.02487526339018715 -0.01880707954342408 -0.02212285112006048 0.01591853675112621 -0.02212285112006048 -0.020295935927315715" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.03078000       1.05197000       1.23625000       0.71153019       2.25022202       1.23443662
Cr       1.08732000       3.88990000       1.97444000       1.29107194      -0.97834463       0.24729335
Cr       2.62766000       1.97713000       0.10058000      -2.99266397       0.96106890      -0.60199657
O        5.75731000       4.40277000       0.73665000      -2.39659327       0.69201021       0.95341657
O        1.89353000       0.57599000       1.38476000       1.67070465       0.29945777      -0.37022446
O        7.30069000       2.08744000       1.32210000       0.23319913      -0.35507069      -0.59324793
O        2.87676000       3.11895000       1.82851000       0.80148065      -1.36292465      -0.56459433
O        8.99696000      -0.39181000       2.60397000      -3.46602341      -0.27670282       0.04300194
O        4.48416000       0.97985000       2.84562000       0.98622225      -0.96274187      -1.35334536
O        0.58897000       2.67117000       0.07517000       0.13222650      -0.44496417      -0.16118526
Zn       5.68182000       1.15060000       1.12822000       0.62851912       0.15522657       1.12768439
Zn       4.32384000       4.05838000       2.48232000       1.12556064       0.12686635      -0.19876194
Zn       7.25556000       3.17993000       2.84144000       1.27476559      -0.10410300       0.23752298
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.41502147 magmom=9.9987057 free_energy=-80.41502147 stress="-0.0373810559413201 -0.012501094404934661 0.007766641766240908 -0.012501094404934661 -0.011427754301431385 -0.011428021119705008 0.007766641766240908 -0.011428021119705008 -0.01114824718331079" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.00677000       1.13696000       1.27784000       1.16395335       0.37266921      -0.07273134
Cr       1.17351000       3.87414000       1.98989000      -1.57759828       1.30613679       0.60464887
Cr       2.58201000       1.95880000       0.15263000       0.37145794       0.37323868      -1.60922334
O        5.50765000       4.32823000       0.93891000       0.71722146      -0.18360491      -0.91024690
O        1.98942000       0.66988000       1.51290000      -0.11182667      -1.53247295      -1.02056192
O        7.42747000       1.99045000       1.19294000      -2.70140805       1.64867332       0.39961166
O        2.86761000       2.97439000       1.76655000       0.66621206       0.28984692       0.80591605
O        8.77166000      -0.31922000       2.53855000       0.28084084      -0.88997322       0.29958610
O        4.54790000       1.01715000       2.71377000      -0.40774875      -0.73496051       0.64343781
O        0.42314000       2.29056000       2.96775000       1.37020766      -0.80251300       0.17641753
Zn       5.73388000       1.19723000       1.17122000      -0.43997230      -0.30414225      -0.17726143
Zn       4.33106000       3.93544000       2.46252000       0.58762636       0.44800999       0.23037550
Zn       7.25546000       3.21260000       2.77684000       0.08103438       0.00909193       0.63003143
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.34599465 magmom=9.9987247 free_energy=-80.34599465 stress="-0.013613438104663674 -0.039177641743803435 0.011269691253505028 -0.039177641743803435 -0.02614421671506143 -0.005568478302688762 0.011269691253505028 -0.005568478302688762 -0.023433768925708694" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.04881000       1.24147000       1.31807000      -1.81163522      -1.11000838      -1.58637974
Cr       1.18194000       3.91711000       2.04702000      -1.25106486       0.49283941       0.48853267
Cr       2.56094000       1.94713000       0.10676000       0.91931957      -0.74791185      -0.89858190
O        5.40792000       4.25769000       0.93348000       1.53512813       0.54286422      -0.69185080
O        2.05302000       0.49210000       1.45757000      -0.70943631       1.33918704      -1.01065812
O        7.28252000       2.17482000       1.13877000       1.19839624       0.13892853       0.02062298
O        2.83857000       2.88709000       1.82119000       0.39495900       0.79170785      -0.07157805
O        8.67176000      -0.33229000       2.48773000       1.39648601       0.85869642       0.42553274
O        4.48389000       0.90813000       2.71005000       0.14023279      -0.41121749       0.67258696
O        0.46357000       2.31535000       2.84900000       0.87159389      -1.42926801       1.69739718
Zn       5.74219000       1.21321000       1.20865000      -1.71026821      -1.16604336      -0.26168025
Zn       4.36909000       3.84575000       2.46370000      -0.41856218       0.49051723       0.03735393
Zn       7.25661000       3.23915000       2.75443000      -0.55514885       0.20970838       1.17870240
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.61144721 magmom=9.999386 free_energy=-80.61173971 stress="-0.05046498535824846 0.011952872031323055 0.01248197208745589 0.011952872031323055 -0.02038434510028771 0.013427240480676972 0.01248197208745589 0.013427240480676972 -0.016052586435294464" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.00951000       1.30170000       1.27661000       0.43476680      -0.46669784      -1.09541798
Cr       1.11478000       3.98930000       2.15789000       0.37709549      -0.97601783       0.29500027
Cr       2.68279000       1.38441000       3.00289000      -2.10900556       0.72623266       0.02779560
O        5.63105000       4.31003000       0.77674000      -1.00659316       0.90449661       1.16675618
O        1.93433000       0.44909000       1.20475000       0.51976387       1.07567898       0.13283411
O        7.36113000       2.37584000       1.10873000      -0.66156667      -2.03916255       0.67916851
O        2.80598000       2.96990000       1.88090000       1.30686708      -0.15400665      -1.38576546
O        8.88956000      -0.18909000       2.50349000      -2.18374039      -0.98487551       1.11360125
O        4.40597000       0.68989000       2.86628000       1.96977423      -0.14946368      -0.98369265
O        0.73958000       2.13579000       2.94840000      -0.08931404       0.40885532       0.48611902
Zn       5.66246000       1.16966000       1.23660000       0.54385336      -0.08319870       0.33443603
Zn       4.39063000       3.77149000       2.46679000      -0.04078082       0.77187734      -0.58991349
Zn       7.23407000       3.28742000       2.79316000       0.93887980       0.96628185      -0.18092139
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.34465589 magmom=10.0005094 free_energy=-80.34465608 stress="-0.0516407398134966 0.015647698646034318 0.005423741357342368 0.015647698646034318 -0.029694362489351835 0.00013250619016896844 0.005423741357342368 0.00013250619016896844 -0.0125167995585821" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.01785000       1.31512000       1.19053000       1.20189035      -1.10291439       1.62790067
Cr       1.07781000       4.00732000       2.27675000       1.62294542      -0.99194340      -1.08724646
Cr       2.66546000       1.36824000       2.87933000       1.17414795       0.88006293      -0.26988134
O        5.70050000       4.48645000       0.84988000      -0.48934688      -1.65620401       0.16529514
O        1.85493000       0.51151000       1.03942000       0.59158316      -0.88815947       1.86613955
O        7.36491000       2.21591000       1.18891000      -1.51217465       0.73073553       0.44229491
O        2.86971000       3.00912000       1.71544000       0.30738011      -0.62210700      -0.51028941
O        8.83294000      -0.19993000       2.63747000      -1.58891830      -0.59350160      -0.89577944
O        4.50707000       0.53425000       2.82061000      -1.02040628       1.41423841      -0.74983502
O        0.84544000       2.61265000       0.07351000      -2.24619595       1.55054586      -0.98053735
Zn       5.61405000       1.12561000       1.28380000       0.96747796       0.89874534       0.52586233
Zn       4.41623000       3.74352000       2.44280000       0.72608497       0.73697363       0.04052860
Zn       7.24939000       3.36623000       2.82848000       0.26553214      -0.35647182      -0.17445218
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.52292032 magmom=10.0001107 free_energy=-80.52292034 stress="-0.017682188743869107 -0.016426783738024198 0.02186177311869061 -0.016426783738024198 -0.02999735166276619 0.011630659396774542 0.02186177311869061 0.011630659396774542 0.003414025001356455" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.00473000       1.27581000       1.18589000      -0.94843992       0.09185558       1.39447765
Cr       1.13401000       3.98007000       2.32977000       0.58185810       0.83378986      -1.66192355
Cr       2.70071000       1.41568000       2.76383000      -2.07874033       0.64912616       0.74331372
O        5.62414000       4.36413000       0.96478000      -0.20119011      -0.24198745      -0.93296034
O        1.84553000       0.38980000       1.16965000       0.44304977       1.50116042      -0.17608123
O        7.22162000       2.11843000       1.35205000       0.76823553       0.61787347      -0.13858305
O        2.91486000       2.92277000       1.50625000       0.49212713       0.34387255       0.73822156
O        8.64323000      -0.25863000       2.61858000       1.52093223       1.35821767      -0.56914862
O        4.37727000       0.65521000       2.66218000       1.11722516      -0.68429454       0.94611286
O        0.65447000       2.81320000       0.02581000      -0.60724789      -3.15017876       0.08291436
Zn       5.62219000       1.12969000       1.34310000       0.36704064       0.19167521      -1.00356519
Zn       4.47241000       3.75706000       2.42194000      -0.53024733       0.20832679       0.17498691
Zn       7.27181000       3.40418000       2.84975000      -0.92460296      -1.71943695       0.40223491
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.23153736 magmom=10.0002128 free_energy=-80.23153736 stress="-0.012831334256852988 -0.01680105795487089 0.009917115912018682 -0.01680105795487089 -0.03126474005405734 0.006106853890499612 0.009917115912018682 0.006106853890499612 -0.045649172931683815" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.05320000       1.23885000       1.26504000       0.07008290       0.58923947      -1.04322718
Cr       1.21927000       3.97165000       2.29810000      -0.58652811      -0.54412640      -0.44407760
Cr       2.64649000       1.51248000       2.68927000      -0.84681014      -1.51861499       2.00485434
O        5.53960000       4.15554000       0.87366000       0.60456768       1.13047667      -0.18053016
O        1.88086000       0.42789000       1.28601000       0.35610639       1.14475013      -1.67106141
O        7.25500000       2.12176000       1.47463000      -0.32747886      -0.31312352      -0.94305426
O        2.96654000       2.88948000       1.46251000      -0.31606545       1.76402249       0.30136897
O        8.79205000      -0.15719000       2.50601000      -0.99921002      -2.93337290       1.48338171
O        4.36946000       0.71087000       2.69605000       1.10359188      -0.67099235       0.50387660
O        0.46029000       2.15148000       2.91010000       1.86138648       1.15870108       0.47441990
Zn       5.65004000       1.15290000       1.35377000      -0.25290633      -0.14489665      -0.87034918
Zn       4.49854000       3.78234000       2.41340000      -1.55400949       0.18945014      -0.21524360
Zn       7.25751000       3.36355000       2.89612000       0.88727306       0.14848682       0.59964186
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.50203214 magmom=10.0001438 free_energy=-80.50203214 stress="-0.05679798528364596 0.009869758211865677 -0.008604788392877791 0.009869758211865677 -0.010058155025351371 -0.022775842910364854 -0.008604788392877791 -0.022775842910364854 -0.02080588165326947" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.92871000       1.20883000       1.32347000       2.13673547      -1.96086180      -1.42209635
Cr       1.28511000       3.96754000       2.20050000      -1.49530601       1.13061816      -0.16969839
Cr       2.53602000       1.56356000       2.72044000       1.51995229      -1.09010293       1.79938399
O        5.56708000       4.16030000       0.74590000      -0.37787946       0.50047916       1.32186867
O        1.94925000       0.61870000       1.15442000      -0.40699823      -0.31403528      -0.44710796
O        7.30983000       2.07582000       1.41455000      -1.22447311       0.68750619      -0.08063997
O        2.87328000       3.12433000       1.54828000       0.55654127      -1.14740556      -0.65159356
O        8.55336000       4.70264000       2.61290000      -1.11815468       1.58169679       0.10108201
O        4.55271000       0.65571000       2.85858000      -1.39657518       0.85036390      -1.03566047
O        0.51143000       2.13657000       2.84837000       1.45304771       0.39637265       1.16905799
Zn       5.66915000       1.16890000       1.31234000      -0.28917510      -0.42524329       0.19493740
Zn       4.43520000       3.82540000       2.38775000      -0.23094493       0.59242250      -0.67303918
Zn       7.28592000       3.30142000       2.98773000       0.87322997      -0.80181049      -0.10649418
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.23586511 magmom=10.0011861 free_energy=-80.23596334 stress="-0.08047627851142841 0.01643534243862061 0.00953418942811227 0.01643534243862061 -0.020260251721680847 0.0030428898953510433 0.00953418942811227 0.0030428898953510433 -0.0036687704923973885" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.96012000       1.08668000       1.29161000       1.29343923       1.07898182       0.39475236
Cr       1.24967000       4.03245000       2.08600000      -0.64538831       0.17098352      -0.08037112
Cr       2.53144000       1.55085000       2.84098000       3.43703122       0.58109781      -0.99541926
O        5.55734000       4.28766000       0.84477000       0.14632870       0.30832247      -0.68186210
O        1.93055000       0.69256000       1.00099000      -0.70418701      -1.87423893       2.19795862
O        7.28498000       2.10451000       1.30916000       0.69811177       0.09198888       0.52184291
O        2.81284000       3.17622000       1.55935000       1.50172280      -1.68314404      -0.76654073
O        8.57565000       4.59203000       2.74068000      -1.53225112       2.24021980      -0.82156160
O        4.46024000       0.75996000       2.83741000      -0.36229192       0.41220999      -0.73655563
O        0.82376000       2.25370000       2.95295000      -2.86603382      -0.59400369       0.06339636
Zn       5.66643000       1.16076000       1.27253000      -0.98327888      -0.49124714       0.12427114
Zn       4.35237000       3.90283000       2.33262000       0.89526871       0.55136486       0.81743390
Zn       7.25874000       3.69758000       0.06807000      -0.87847138      -0.79253536      -0.03734485
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.57841306 magmom=10.0004023 free_energy=-80.57841356 stress="-0.030850228169800542 0.01731115101164757 0.007391688810242812 0.01731115101164757 -0.03708412799104052 0.011132486093258565 0.007391688810242812 0.011132486093258565 -0.02873547825021415" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.00727000       1.03980000       1.27536000      -0.00794149       3.52340393       0.56868526
Cr       1.17212000       4.06506000       2.00894000       0.15973707      -3.55562162       0.96372824
Cr       2.65271000       1.54995000       2.90295000      -2.80241907      -0.22928979      -1.11863149
O        5.54562000       4.43720000       0.81814000       0.12008600      -0.60478890      -0.81062456
O        1.84803000       0.51582000       1.16519000       1.64499219       2.08888209      -0.70115400
O        7.37881000       2.11334000       1.34172000      -1.31982934      -0.56039023       0.98461796
O        2.91243000       2.97483000       1.50280000       0.30591210       1.27077881       1.54213545
O        8.81274000      -0.32718000       2.64319000      -0.92540267      -1.32582089      -0.57658594
O        4.33824000       0.89905000       2.66992000       2.67308890      -1.39491751       0.33674624
O        0.75830000       2.30527000       3.00627000      -0.64534719      -1.17724041      -0.13550904
Zn       5.62973000       1.13862000       1.24764000       0.37689561       0.98444054      -0.54760626
Zn       4.32697000       3.98913000       2.32286000       0.44977007      -0.00973497       0.23208756
Zn       7.27642000       3.57980000       0.13982000      -0.02954218       0.99029895      -0.73788942
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-81.35016248 magmom=9.9998861 free_energy=-81.35016248 stress="0.004003812742440937 -0.013532618644237803 -0.0019834094872844123 -0.013532618644237803 -0.024477033312605933 0.013821750356675783 -0.0019834094872844123 0.013821750356675783 -0.01961267993931272" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.03455000       1.17639000       1.29129000      -1.04443727       0.05995754      -0.59079746
Cr       1.12029000       3.92766000       1.99026000      -0.40889223       0.53056979       0.40445783
Cr       2.66660000       1.53649000       2.89725000      -0.08144975      -1.17480347       0.57114028
O        5.56839000       4.43267000       0.65649000       0.03579992      -0.67495567       0.62376371
O        1.97467000       0.56892000       1.26953000       0.02450316       0.29894092      -0.53584670
O        7.30273000       2.01599000       1.52516000       0.12705743       0.45624208      -0.50832519
O        2.92634000       2.97937000       1.66106000      -0.38316064       0.71987803      -0.53257037
O        8.67548000      -0.29818000       2.47332000       1.12913157      -0.81522390       0.91400943
O        4.49484000       0.84247000       2.65969000      -1.12497999       0.31983037       0.96164713
O        0.61039000       2.24486000       3.00687000       0.58854483      -0.71507886      -0.07305461
Zn       5.62421000       1.16481000       1.19626000       0.91247301       0.34880083      -0.81173725
Zn       4.33767000       4.05506000       2.32793000       0.68036818      -0.31148617      -0.79123389
Zn       7.27827000       3.53138000       0.16717000      -0.45495821       0.95732851       0.36854709
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.6410487 magmom=10.0004074 free_energy=-80.6410487 stress="-0.05767165232623522 0.009707965774855477 -0.006580985755949436 0.009707965774855477 -0.01799537622487819 -0.003341034228378125 -0.006580985755949436 -0.003341034228378125 -0.023884130041101646" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.00568000       1.29120000       1.28106000       0.49602282      -3.92644097      -0.29041633
Cr       1.04968000       3.81660000       2.00551000       0.45790705       2.60092105       0.01186773
Cr       2.66904000       1.46936000       2.90943000      -0.65947655       1.28138489       1.05627791
O        5.57768000       4.29612000       0.63656000      -0.63333213       0.63602685       0.96053173
O        2.06566000       0.65455000       1.28304000      -1.32309270      -1.34146786      -0.59900314
O        7.28483000       1.98444000       1.60570000      -0.01165104       0.53063247      -0.60168423
O        2.80091000       3.10040000       1.76461000       1.57369957      -0.89254233      -0.77347164
O        8.46246000       4.76373000       2.45371000      -1.07351601       0.79186136       0.79269985
O        4.43435000       0.85155000       2.80888000       1.17899873      -0.08599851      -1.08970248
O        0.60985000       2.12529000       2.96883000       0.16955742       0.45628397       0.34611029
Zn       5.66418000       1.20922000       1.11394000      -0.13061192      -0.47430185       0.62472303
Zn       4.37877000       4.09730000       2.29131000      -0.33587377      -0.66865045      -0.81035403
Zn       7.26238000       3.54223000       0.20879000       0.29136852       1.09229137       0.37242129
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-81.03069029 magmom=9.9997848 free_energy=-81.03069029 stress="-0.05697106786168378 0.01653567821803033 0.026091907975243377 0.01653567821803033 -0.0017713222020322218 0.003208448178099891 0.026091907975243377 0.003208448178099891 -0.022553150183877657" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.00847000       1.16214000       1.25259000       0.85083548      -0.81051623       0.46217132
Cr       1.00955000       3.84545000       2.03146000       2.25627011       0.21246744      -0.28961732
Cr       2.63658000       1.43850000       2.98495000      -0.29468386       0.90489307      -0.47675766
O        5.48995000       4.26302000       0.81223000       1.77974380       1.00749338      -2.62702206
O        1.89364000       0.49951000       1.23211000       0.51013601       0.16522209       0.17869310
O        7.33450000       2.07430000       1.54488000      -0.30082993       0.28607895       0.16367582
O        2.80824000       3.06217000       1.72925000       0.64945251      -0.99542924      -0.23322812
O        8.87461000      -0.41964000       2.58103000      -2.86940886       0.58238844       0.62648280
O        4.47918000       0.90733000       2.75635000       0.37503980      -0.34436479      -0.94835956
O        0.69005000       2.09618000       2.96677000      -0.63934515      -0.36851750       0.39706628
Zn       5.71678000       1.24143000       1.03850000      -0.25044216      -0.21349837       0.88278960
Zn       4.41139000       4.10752000       2.19869000      -2.11943653      -0.91404502       2.30716907
Zn       7.25387000       3.63112000       0.29181000       0.05266877       0.48782777      -0.44306328
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.89180945 magmom=9.9998312 free_energy=-79.89180945 stress="-0.032019820869926406 0.0037828651106977884 0.0006596670156579032 0.0037828651106977884 -0.04375460609018019 0.014681773778632834 0.0006596670156579032 0.014681773778632834 -0.03956230759899003" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.00034000       0.93844000       1.26517000      -2.21170826       4.85606326       2.47475289
Cr       1.08231000       3.89288000       2.07069000      -0.32237978      -3.45095491       1.54090512
Cr       2.49351000       1.96038000       0.03067000       1.61298056      -1.53868260      -2.04089360
O        5.56695000       4.45526000       0.63839000      -1.92854932       0.17766261       0.13336071
O        1.75256000       0.28913000       1.18032000       2.41445811       2.25141777      -1.14406635
O        7.39400000       2.22302000       1.48998000       0.11120321      -0.80383166       0.49908082
O        2.88320000       2.82677000       1.66605000      -0.02067910       1.64963076       1.02620363
O        8.50381000      -0.33862000       2.76445000       1.21045438      -0.41347746      -2.57426780
O        4.57866000       0.91909000       2.49221000      -1.36597217      -0.27256482       1.03323563
O        0.64801000       2.56868000       0.00985000      -0.29415984      -0.64932308       0.10929760
Zn       5.77814000       1.27353000       0.98096000       0.12082678       0.34915873      -0.15685342
Zn       4.36653000       4.07263000       2.16192000       0.31314952      -0.13784273      -0.10563608
Zn       7.25461000       3.77247000       0.38119000       0.36037590      -2.01725586      -0.79511916
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.41901854 magmom=10.000339 free_energy=-80.41901854 stress="-0.014022349682510109 0.011513951876784246 0.0001463415874105857 0.011513951876784246 -0.028555574414233773 0.02815945830458594 0.0001463415874105857 0.02815945830458594 0.0011225481364857026" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.95709000       1.00373000       1.38414000       2.03177664       3.00806671      -1.68646359
Cr       1.15250000       3.79596000       2.15717000      -0.94870244       0.36972827       0.17840898
Cr       2.63827000       1.41044000       3.00294000       0.29803794      -1.10431553      -0.53445482
O        5.44358000       4.60438000       0.48272000       1.20225665      -1.38763142       1.53757755
O        1.89585000       0.31152000       1.05870000      -0.43545134       0.01650187       0.96892996
O        7.46304000       2.19959000       1.54134000      -1.67962143       0.41329595       0.34594455
O        2.83824000       2.87892000       1.74981000       0.48386090       0.55024143      -0.73132643
O        8.46797000      -0.31008000       2.56745000       0.70230405      -1.87051104       1.36100149
O        4.41818000       0.90363000       2.44415000       1.23365345       0.00703509       0.56020434
O        0.65449000       2.47326000       0.05929000      -0.65200263       0.08768554      -0.30411167
Zn       5.82271000       1.31557000       0.93634000      -1.11824247       0.21126876       0.08202405
Zn       4.32065000       4.03697000       2.13583000      -0.57153748       0.48195375      -1.34930799
Zn       7.26152000       3.80580000       0.41865000      -0.54633183      -0.78331939      -0.42842642
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.80565224 magmom=9.9985126 free_energy=-80.80565224 stress="-0.04461981787270379 0.0026142220062533575 0.008438338111093726 0.0026142220062533575 -0.004515861370132409 0.008612877912991701 0.008438338111093726 0.008612877912991701 0.01561688513311753" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.95411000       1.20451000       1.41626000       1.10155047      -2.22227157      -0.92687487
Cr       1.16464000       3.72520000       2.25126000      -2.09680540       2.72979019       0.02062601
Cr       2.70654000       1.31860000       2.91775000      -1.71481822       0.45178363       0.05030681
O        5.46209000       4.48909000       0.60711000      -0.14531246       0.09646517      -0.35244570
O        1.93697000       0.29771000       1.09648000      -0.07752645       0.64007575       0.94933482
O        7.28811000       2.19292000       1.66097000       0.25032558       0.06878268       0.03776717
O        2.78801000       2.98703000       1.74695000       1.35554843      -2.29190772      -0.92852034
O        8.33963000       4.70931000       2.52193000       0.06976930       0.44029138       0.56614652
O        4.47162000       0.89472000       2.53891000       1.57520009      -0.15702568      -0.14059897
O        0.59638000       2.45859000       0.02332000       0.06800623       0.29657049       0.23273875
Zn       5.80596000       1.35841000       0.89704000      -1.46434022      -0.98270893      -0.06425000
Zn       4.27385000       4.03564000       2.05997000       1.12453349       0.77789580       0.62906666
Zn       7.24697000       3.78639000       0.43192000      -0.04613085       0.15225881      -0.07329685
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.1209967 magmom=9.9970429 free_energy=-80.1209967 stress="-0.04383080615352842 0.0005842305572606693 -0.0009886042334141143 0.0005842305572606693 -0.018074884687519714 0.0021710712819309167 -0.0009886042334141143 0.0021710712819309167 -0.03494993273091206" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.03059000       1.27587000       1.37785000      -0.31583963      -2.73814838      -0.34134966
Cr       1.10714000       3.79702000       2.33275000       3.41191624      -0.42066304      -1.41434902
Cr       2.70360000       1.25498000       2.84078000       0.04101831       0.70925611       1.14256107
O        5.48467000       4.38585000       0.66268000      -0.33797511       0.76105782      -1.23936847
O        1.92344000       0.32942000       1.27923000       0.28439350       0.36866515      -0.61290520
O        7.20948000       2.17952000       1.76380000       1.20266498      -0.56600790      -0.86320021
O        2.82734000       2.74679000       1.63669000       0.47464482       1.28209204      -0.04650863
O        8.57294000       4.62050000       2.60369000      -3.90048451       2.47718344       1.10125489
O        4.64094000       0.88237000       2.55438000      -2.28730716      -0.19377578      -1.32869498
O        0.66356000       2.03097000       3.01047000       0.20260400      -0.48449930       0.82497137
Zn       5.73452000       1.35428000       0.87673000       0.95481799      -0.44330251       1.61393087
Zn       4.27328000       4.06828000       2.01863000      -0.17685944      -0.70907653       1.20324132
Zn       7.23200000       3.77140000       0.43864000       0.44640602      -0.04278112      -0.03958335
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.46509777 magmom=9.9984117 free_energy=-80.46509777 stress="-0.030734942378207994 0.00020667842465124555 -0.008220831504471296 0.00020667842465124555 -0.02183424579777765 -0.013999358060037425 -0.008220831504471296 -0.013999358060037425 -0.029380908857910608" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.01947000       1.19312000       1.33884000       0.66233920       0.31399363       2.14304253
Cr       1.17131000       3.89332000       2.35315000      -0.12882044      -1.37258237      -0.45136956
Cr       2.69968000       1.25641000       2.82285000      -1.89269820       2.37165600       1.86685784
O        5.42338000       4.44526000       0.45529000       0.55879858      -0.05654808       0.68466935
O        1.90811000       0.36323000       1.35892000      -0.13527261      -0.33418622      -2.06351753
O        7.39937000       2.05710000       1.68813000      -1.94766083       1.18655217      -0.42555705
O        2.91461000       2.69190000       1.54512000       0.07316532       2.17470454       0.63528369
O        8.72731000      -0.28919000       2.84856000      -0.09398394      -1.60539395      -1.62908294
O        4.40468000       0.83496000       2.35754000       2.72184180      -0.75693479       0.62942408
O        0.63287000       2.58823000       0.04703000       0.13193109      -0.31081325       0.08655977
Zn       5.68727000       1.31696000       0.92558000       0.27313090      -0.17873421      -0.31034046
Zn       4.27243000       4.07056000       2.03882000      -0.35055202      -1.00105756      -0.75202240
Zn       7.23887000       3.74738000       0.44303000       0.12778115      -0.43065591      -0.41394732
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.24418477 magmom=10.0005421 free_energy=-80.24418477 stress="-0.035242643917626194 0.0026156724830421396 -0.012843249466295047 0.0026156724830421396 -0.028759657026447106 -0.003169606199511459 -0.012843249466295047 -0.003169606199511459 0.00043934960157421374" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.07692000       1.11059000       1.41462000      -2.48680088       1.23908819       0.39942351
Cr       1.25966000       3.92056000       2.33479000      -0.91468380      -0.96652617      -0.28507437
Cr       2.63722000       1.40477000       2.88491000       1.35621509       0.03199056      -0.54364305
O        5.48464000       4.51307000       0.35724000       0.01986522      -0.70235524       1.13854564
O        1.85476000       0.31027000       1.15261000       0.86473377       1.22708427       0.34681291
O        7.37273000       2.10675000       1.49865000      -0.37306315       0.47627493       0.74707561
O        2.91151000       2.95594000       1.56514000      -1.67450878      -1.83328679      -0.14933783
O        8.47927000      -0.20554000       2.85460000       1.72568130      -1.07963436      -0.92243431
O        4.39308000       0.73329000       2.31167000      -0.42021118       1.23766499       1.49611432
O        0.75232000       2.59882000       0.09560000      -0.80227490      -0.28723605      -0.11430395
Zn       5.65701000       1.26320000       0.97025000       0.80069005      -0.12066036      -0.76395390
Zn       4.26179000       4.02303000       2.03098000       2.17436731       0.53163630      -0.47212965
Zn       7.25316000       3.69609000       0.42500000      -0.27001005       0.24595974      -0.87709492
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.06850157 magmom=9.9986257 free_energy=-80.06850914 stress="-0.041146065430091694 0.03085778087643906 0.012052586936612476 0.03085778087643906 -0.03612368834286263 0.013972972279936043 0.012052586936612476 0.013972972279936043 -0.021300824245556238" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.00459000       1.10520000       1.52966000      -0.53914129       1.03053763      -2.53674959
Cr       1.28448000       3.90885000       2.30137000      -3.89389194       2.27001880       0.37429870
Cr       2.64816000       1.57061000       2.92572000      -0.44307171      -3.02403048      -0.24390579
O        5.53040000       4.45404000       0.52156000      -1.37331878      -0.10314452      -0.17315452
O        1.86824000       0.35913000       0.99175000       0.19971675       0.76823735       1.60766512
O        7.26756000       2.19172000       1.48438000       0.29061296      -1.31851165       1.12092173
O        2.66915000       2.97360000       1.61633000       4.23705826      -0.02731105      -0.68884353
O        8.60037000      -0.35235000       2.63168000       0.73268575      -0.81488013       1.23455242
O        4.36409000       0.84903000       2.56140000       1.42583151      -0.21649273      -0.22953503
O        0.70580000       2.59667000       0.07053000      -1.53956977      -0.11086691       0.12661747
Zn       5.66122000       1.20171000       0.98096000       0.02457972       0.30944513       0.15273995
Zn       4.33554000       3.98829000       1.98778000       0.39576080       0.28510878       0.43876647
Zn       7.26366000       3.65956000       0.34984000       0.48274775       0.95188979      -1.18337340
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.29448137 magmom=9.9982413 free_energy=-80.29448152 stress="-0.06267585998718375 0.009213679364906135 -0.007538532127605991 0.009213679364906135 -0.01666995657236843 0.007672688260712387 -0.007538532127605991 0.007672688260712387 -0.03575974917259259" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.93431000       1.15221000       1.52338000       1.91795709      -0.73961365      -2.07409394
Cr       1.15300000       3.98675000       2.28016000       2.86670164      -1.51450759      -1.01603658
Cr       2.66969000       1.57342000       2.94834000      -1.23272569      -1.79451358      -0.13162030
O        5.42481000       4.38804000       0.56696000       2.13435907       0.30118376      -1.50387993
O        1.87177000       0.43301000       1.06914000       0.34622852       1.19897820       1.18152200
O        7.25057000       2.03352000       1.66241000      -0.94776840       0.26639780      -0.65137031
O        2.87895000       3.00217000       1.65235000      -0.92010198       0.33898530       0.19564715
O        8.54937000       4.64446000       2.59684000      -4.18417774       1.83006547       1.11762803
O        4.46538000       0.97456000       2.75437000       0.00400789      -0.32055238      -1.52001023
O        0.44036000       2.62672000       0.02649000       0.79874151       0.05155137       0.76466670
Zn       5.67307000       1.16165000       1.00034000       0.19818120       0.42722481       1.20262802
Zn       4.42168000       3.96641000       1.99008000      -0.69707008      -0.03413887       1.86716262
Zn       7.28673000       3.66548000       0.23349000      -0.28433302      -0.01106063       0.56775679
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-81.18359125 magmom=9.9996139 free_energy=-81.18359125 stress="-0.03743415145457102 -0.0013609108831654723 -0.01603879227570364 -0.0013609108831654723 -0.00810930174696505 -0.009105316155915288 -0.01603879227570364 -0.009105316155915288 -0.003606125719844233" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.92679000       1.16181000       1.40695000       0.69051868       0.00228019       0.02357112
Cr       1.13368000       4.00567000       2.22908000      -0.18631615      -0.90719189       0.03917917
Cr       2.64372000       1.48823000       2.96140000      -0.62866461       0.51047361       0.27877779
O        5.63690000       4.39898000       0.41266000      -1.73897340       0.63930007       1.63779395
O        1.88857000       0.58732000       1.31521000       0.18631027       0.03599112      -0.24462931
O        7.19475000       1.92541000       1.69506000       0.79839484       0.89264066      -0.44357520
O        2.84358000       3.03736000       1.71551000      -0.08592468      -0.02391217      -0.23752300
O        8.73157000      -0.41372000       2.70310000       0.47847615       0.93625002      -0.11790240
O        4.48992000       1.01683000       2.65095000      -0.12661598      -0.85141951       0.07518691
O        0.37505000       2.67456000       0.05872000       0.79201412      -0.07902726       0.05237975
Zn       5.68232000       1.14759000       1.06142000      -1.03513128      -0.16876431      -0.63265810
Zn       4.46702000       3.95299000       2.06299000      -0.12095784       0.12070494      -0.75467242
Zn       7.29539000       3.66296000       0.16563000       0.97686988      -1.10732548       0.32407174
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.64807087 magmom=9.9980332 free_energy=-80.64807087 stress="-0.02189106182468644 -0.00304064984893331 -0.0008406204924694905 -0.00304064984893331 -0.02992293780074113 -0.024883449510137805 -0.0008406204924694905 -0.024883449510137805 -0.047716449857960634" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.97260000       1.18218000       1.31524000       0.99744969       1.51718688       2.19798928
Cr       1.12907000       3.97048000       2.17525000      -1.67618526       0.54227613       0.50192142
Cr       2.60012000       1.44928000       2.99476000      -0.07136456       1.85543443       1.45194071
O        5.59566000       4.48891000       0.57127000       0.22046693      -1.26942340       0.09967242
O        1.89222000       0.63601000       1.48136000      -0.30525015      -1.38080144      -2.46235909
O        7.29179000       1.99582000       1.58930000      -1.27558031       1.19105252      -0.77050044
O        2.71945000       3.03339000       1.75806000       2.66669272      -0.24086336      -0.30526060
O        8.61137000      -0.14377000       2.74125000       0.46363679      -2.77878084      -1.53314421
O        4.40636000       0.90927000       2.56049000       0.48872456      -0.45642005       0.92084887
O        0.48031000       2.73577000       0.08112000       0.00030849      -0.14990795       0.00646797
Zn       5.64842000       1.13652000       1.09529000      -0.16819636       1.10893053      -0.52343523
Zn       4.49683000       3.94895000       2.09935000      -1.22453155      -0.36039170      -0.22618018
Zn       7.34133000       3.61593000       0.12792000      -0.11617101       0.42170825       0.64203908
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.71836579 magmom=9.9992527 free_energy=-80.71836579 stress="-0.0181363145378385 -0.011551692085457251 0.021598082409117626 -0.011551692085457251 -0.030368870215884754 0.043701220415411524 0.021598082409117626 0.043701220415411524 -0.027135788286744175" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.00891000       1.26092000       1.31217000      -1.04848386      -0.98759432      -0.22276243
Cr       1.05110000       3.94712000       2.13021000       0.92060305       0.48319376       0.13758087
Cr       2.47460000       2.00928000       0.06562000       1.72219309      -0.79449883      -1.06110577
O        5.56154000       4.38489000       0.75939000       1.09461706       0.37295674      -1.79767753
O        1.83634000       0.44996000       1.28920000       0.44030593       2.10023073      -0.30192993
O        7.28586000       2.26432000       1.31336000      -0.15665961      -2.61463873       1.88484047
O        2.90779000       2.99736000       1.78889000      -1.55650048      -0.79775785      -0.23038116
O        8.71029000      -0.27121000       2.54812000      -0.04243821      -0.09012749       0.82719530
O        4.32403000       0.71368000       2.68314000       0.56136501       0.57210051       0.05460428
O        0.63530000       2.79483000       0.08712000      -0.93475683      -1.43195168       0.18770536
Zn       5.58927000       1.17749000       1.09990000       0.04728380       0.11018233       0.22236781
Zn       4.46254000       3.92313000       2.14108000       0.11071715       0.12505258       1.67621795
Zn       7.39613000       3.58403000       0.11480000      -1.15824611       2.95285224      -1.37665522
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.10410026 magmom=9.9993351 free_energy=-80.10410856 stress="-0.07096811750581251 0.016978078313499255 0.007039057681648578 0.016978078313499255 -0.024006095264824875 0.02297868561558279 0.007039057681648578 0.02297868561558279 -0.022950046706860548" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.03060000       1.29180000       1.32784000      -1.11363055      -2.19494065      -0.23927464
Cr       1.03004000       3.95286000       2.08609000       3.68576577      -0.69596095      -0.44809356
Cr       2.54452000       2.02698000       0.10081000      -0.21301274      -1.94655665      -1.24493391
O        5.67678000       4.30183000       0.64091000      -1.57490514       0.50228890       0.70554581
O        1.80811000       0.48568000       1.03705000       0.39756754      -0.30861351       1.14312494
O        7.25173000       2.08826000       1.31636000       0.27848418       0.15272616       0.44204659
O        2.83725000       2.85190000       1.78947000       0.94940159       2.32144696      -0.00234716
O        8.48438000       4.73176000       2.43672000      -2.81364216       2.12077811       0.88839157
O        4.29396000       0.63403000       2.83009000       0.87425285       0.19324821      -1.19872329
O        0.66936000       2.70529000       0.10925000      -1.04279217       0.40860815      -0.40622974
Zn       5.53611000       1.23799000       1.11868000       0.93740818      -0.47072114       0.77405093
Zn       4.42716000       3.89777000       2.26005000       0.54252268       0.16121455      -0.49671702
Zn       7.39762000       3.68126000       0.04962000      -0.90742003      -0.24351813       0.08315947
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.2927693 magmom=9.9996748 free_energy=-80.29277289 stress="-0.05773840947311369 0.007179675530564327 -0.006653399825967552 0.007179675530564327 -0.01723624719739763 0.028297218260095586 -0.006653399825967552 0.028297218260095586 -0.009497166693396305" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.02582000       1.19248000       1.32322000       0.71454498      -0.15504216      -1.24665486
Cr       1.16422000       3.95337000       2.03315000      -1.35408796       0.22255519       0.74683969
Cr       2.63534000       1.95544000       0.06334000      -2.31593245       0.70710959      -0.92145386
O        5.55916000       4.31468000       0.66079000       0.88834584      -0.48714507       1.59261677
O        1.82088000       0.43425000       0.95466000       0.72729079       0.09783702       0.94152385
O        7.28315000       1.80867000       1.52607000      -1.19010337       2.24071813       0.54130624
O        2.81366000       3.00553000       1.77471000       1.70413945      -0.79097552      -0.28262246
O        8.74186000      -0.32644000       2.41074000       0.48104372      -0.82960119       1.09517124
O        4.38258000       0.65709000       2.73952000       0.83502152       0.46649380      -0.47786139
O        0.54736000       2.69525000       0.07160000       0.17248669       0.11410539      -0.57595179
Zn       5.52867000       1.27747000       1.18161000       0.67432931      -0.60919419       0.10794713
Zn       4.41538000       3.88077000       2.36556000      -0.42381521       0.09731029      -1.63630576
Zn       7.42940000       3.29502000       2.97974000      -0.91326333      -1.07417128       0.11544521
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.13585906 magmom=10.0007147 free_energy=-80.13587768 stress="-0.025960188577231796 -0.023693260928402134 0.01008448549319888 -0.023693260928402134 -0.025098223858691322 0.014573105116426874 0.01008448549319888 0.014573105116426874 -0.025896353205605335" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.96497000       1.09734000       1.27064000       0.31222066       2.52790988       0.29731750
Cr       1.25432000       3.95270000       2.02771000      -1.87170621      -1.21202671       1.30945176
Cr       2.71212000       1.40515000       2.98953000      -1.17881549       0.87146817      -0.85134135
O        5.56296000       4.25787000       0.94077000       0.65942165       0.26487468      -1.32385113
O        1.91331000       0.33402000       1.00313000       0.32010910       2.06004469      -0.20232638
O        7.25434000       1.90192000       1.80085000       0.12889339      -0.79632980      -1.38709103
O        2.92648000       3.05536000       1.71657000      -0.35873642      -1.93786234      -0.48392117
O        8.77605000      -0.29551000       2.56234000       0.37826934      -1.06468238      -0.03023831
O        4.50277000       0.78436000       2.61336000      -1.17295583      -0.56423493       2.19071576
O        0.56965000       2.24661000       2.95325000       0.98996186      -1.14018988       0.33067646
Zn       5.56455000       1.28921000       1.23881000       1.37200834       0.11842613      -1.91887107
Zn       4.40609000       3.87515000       2.41206000       1.17458452       0.67692211       1.13410169
Zn       7.31867000       3.35948000       2.90052000      -0.75325491       0.19568040       0.93537728
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.57012297 magmom=10.0005426 free_energy=-80.57012651 stress="-0.037074167104211436 0.002241763843867968 0.014475689583099426 0.002241763843867968 -0.015799724775262432 -0.008801609208951454 0.014475689583099426 -0.008801609208951454 -0.012715419870393357" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.93594000       1.13366000       1.23550000       2.89481079       0.49923446       1.13588330
Cr       1.24994000       3.89792000       2.08770000       0.06950751       0.02855948      -0.34886258
Cr       2.62804000       1.41269000       2.85430000      -0.97503483      -0.68558764       0.05068241
O        5.68284000       4.25196000       1.01180000      -1.02991394       0.47389410       0.04687925
O        2.00540000       0.47864000       1.07135000      -0.59662799      -0.46259174       0.96782402
O        7.29951000       1.86231000       1.79339000      -0.57398636       0.36282768      -0.07144607
O        2.90865000       2.81209000       1.59814000       1.20280312       2.44180516       0.05690883
O        8.57085000       4.74174000       2.67411000      -1.32118573       0.25987535      -1.29779664
O        4.43854000       0.82770000       2.83839000       1.62352900      -1.09484485      -0.80791208
O        0.70457000       2.14305000       2.85497000      -0.54200620      -1.12991688       0.70898616
Zn       5.64910000       1.29533000       1.21544000      -0.77529912      -0.42740134       0.12759653
Zn       4.43873000       3.89899000       2.49465000      -0.97948964       0.04926133      -0.05800261
Zn       7.17970000       3.42376000       2.86965000       1.00289340      -0.31511511      -0.51074053
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.42835645 magmom=9.9999402 free_energy=-80.42835645 stress="-0.06506594127428177 0.006046165007178215 -0.004860625825454562 0.006046165007178215 -0.01718176129436628 -0.027854815330981518 -0.004860625825454562 -0.027854815330981518 -0.020342560811882245" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.00372000       1.17659000       1.25668000       0.52341389      -2.27149781      -0.52512464
Cr       1.23946000       3.83727000       2.13785000       0.27273829       0.27675444      -0.44325091
Cr       2.55265000       1.39487000       2.74606000       3.81149628       0.13065088       2.44956423
O        5.63430000       4.33567000       1.05401000       0.21593909      -0.38768028      -0.12167827
O        1.95420000       0.49171000       1.24723000      -0.31724375      -1.05374060      -2.09604810
O        7.34285000       1.83313000       1.71120000      -0.14198865       1.45440300       0.59198733
O        2.96887000       2.94047000       1.54215000      -0.02075386       0.24181369       0.47643527
O        8.57412000       4.68457000       2.53149000      -1.30788504       0.96349811       0.56278611
O        4.49719000       0.70099000       2.89652000      -0.82909916       0.34938739      -1.40524884
O        0.75515000       1.96598000       2.86839000      -1.15760113       1.63669117       0.86050577
Zn       5.69782000       1.27877000       1.19568000      -0.66539292      -0.39537326       0.64969331
Zn       4.42385000       3.92560000       2.57476000      -1.20887401      -0.32640454      -0.34456974
Zn       7.09488000       3.47394000       2.82689000       0.82525098      -0.61850219      -0.65505152
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.21051933 magmom=9.9983238 free_energy=-80.21052232 stress="-0.040641118272894974 0.012065726168409212 0.00847519247485951 0.012065726168409212 -0.03288615701662846 -0.004455451750653832 0.00847519247485951 -0.004455451750653832 0.005189193015342245" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.14215000       1.11298000       1.27873000      -3.34871345       0.59819099      -0.22938991
Cr       1.22332000       3.80474000       2.16251000      -1.71710494       0.72763553       0.10724809
Cr       2.67546000       1.36910000       2.75178000      -1.12556441       0.98244516       0.82758417
O        5.59260000       4.36041000       1.07432000       0.25575141      -0.13824895      -0.58800553
O        1.87868000       0.30487000       1.17283000       1.97463410       1.45347252      -0.80744156
O        7.40791000       2.04104000       1.69754000      -0.69344494      -1.39337487      -1.35457831
O        2.95541000       3.13887000       1.61097000       0.31998991      -2.33574879      -0.29031175
O        8.80937000      -0.37784000       2.44892000       0.50738027      -0.26782709       1.31827567
O        4.40152000       0.68493000       2.67240000       1.56859152       0.65126516       0.49827042
O        0.68528000       2.06736000       2.98690000       1.54683638      -0.41991176      -0.18747044
Zn       5.71163000       1.23905000       1.20787000       0.48763434       0.17568513       0.05211735
Zn       4.34200000       3.93237000       2.64404000      -0.02312379      -0.46115438       0.02397213
Zn       7.05660000       3.49383000       2.74730000       0.24713359       0.42757137       0.62972965
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.3553617 magmom=9.9988161 free_energy=-80.35540827 stress="-0.03149624324489456 -0.0046449717611557854 0.01931289139305359 -0.0046449717611557854 -0.013926936319204589 0.023127573070875262 0.01931289139305359 0.023127573070875262 -0.006844049137681688" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.10213000       1.06873000       1.29349000       0.00326889       2.51603774      -0.12172008
Cr       1.12711000       3.82957000       2.17724000       0.55462783       0.83144337      -0.94648360
Cr       2.77948000       1.40302000       2.82678000      -1.83117633      -0.55105167       0.75449156
O        5.61635000       4.33995000       0.98187000      -0.28257376      -0.33046363       0.18792973
O        2.05069000       0.26850000       0.93466000      -0.21484731       0.67923387       1.07729559
O        7.42717000       2.04575000       1.42810000      -0.06133145       0.50794690       0.12198593
O        2.87942000       2.94092000       1.70169000       1.27026616       0.88968917      -0.63361311
O        8.83003000      -0.28163000       2.61516000      -0.45372769      -1.46268887      -0.02109290
O        4.54159000       0.82354000       2.51236000       0.09126258      -1.00454917       2.14497134
O        0.79864000       2.66039000       0.05435000      -0.84053929      -2.08216073       0.18083048
Zn       5.74988000       1.20198000       1.22199000       1.18043385       0.53298201      -1.48712234
Zn       4.23230000       3.91259000       2.71878000      -0.13965432       0.29234701      -0.61838477
Zn       7.03101000       3.52154000       2.67708000       0.72399085      -0.81876601      -0.63908784
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.16736299 magmom=9.999403 free_energy=-80.16736309 stress="-0.034023327723245234 -0.001937452306881147 -0.00815224430342655 -0.001937452306881147 -0.008836015434385247 0.006225410407636378 -0.00815224430342655 0.006225410407636378 0.0062877900658479015" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.03003000       1.15124000       1.31241000       2.05306460      -0.40669372       0.66045109
Cr       1.06825000       3.88366000       2.16021000       2.01958890      -1.02158333      -0.68104998
Cr       2.79144000       1.42008000       2.94883000       0.59306191      -1.29645843      -0.31857628
O        5.60180000       4.26016000       0.93173000       0.06618570      -0.07278210       0.33319574
O        2.16463000       0.28541000       0.85042000      -0.40006903      -0.22214004       1.89298124
O        7.48782000       2.09094000       1.14894000      -1.03425428       1.36238233       0.75598275
O        2.93083000       2.86253000       1.68612000       0.20218552       1.39361602      -0.20998211
O        8.86779000      -0.40335000       2.74334000      -1.27602288       0.53301468      -0.97875961
O        4.69711000       0.80632000       2.75099000      -0.86200939      -0.08989421      -0.47709611
O        0.87037000       2.52049000       0.10871000      -1.70841001       0.29608834      -0.77384039
Zn       5.83559000       1.18571000       1.17300000      -0.08011725      -0.38779150       0.61294415
Zn       4.12204000       3.90728000       2.76558000       0.58873382       0.73741082      -0.28276878
Zn       7.03359000       3.51268000       2.58267000      -0.16193761      -0.82516886      -0.53348171
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.03722782 magmom=9.9997427 free_energy=-80.03722814 stress="-0.022831041780983653 -0.003368670263897038 -0.0052324988151518535 -0.003368670263897038 0.0023154142320137394 -0.019211439656778195 -0.0052324988151518535 -0.019211439656778195 0.015540759125275085" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.03918000       1.21994000       1.35853000       0.02687056      -1.77299914      -1.01467036
Cr       1.12543000       3.89043000       2.13100000       0.13530247      -1.21167591       0.53836515
Cr       2.73627000       1.88194000       0.03465000      -2.20298800       0.02128842      -1.26698767
O        5.59715000       4.18961000       0.95465000      -0.27839601       1.02691566      -0.11030195
O        2.12687000       0.20164000       1.05036000       0.03727825       2.08933084       0.27274337
O        7.47440000       2.30090000       1.04958000      -0.39937887      -1.45659171       0.11837828
O        2.93045000       3.00895000       1.63236000      -0.25600850      -0.90379734       0.65626830
O        8.82769000      -0.42398000       2.63709000      -0.30188525       1.36219702       0.08169089
O        4.57089000       0.76038000       2.94320000       1.21070332      -0.27711409      -1.15105610
O        0.78738000       1.98538000       3.01723000       1.21344496       0.76660262      -0.18410976
Zn       5.92842000       1.15423000       1.14444000       0.03448747      -0.59220675       0.72158129
Zn       4.05564000       3.94040000       2.79809000       1.40183487       0.51933278       0.37433834
Zn       7.02453000       3.46003000       2.47036000      -0.62126527       0.42871762       0.96376023
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.065462 magmom=9.9997913 free_energy=-80.06546206 stress="-0.022517645958399946 -0.010890259621494036 0.020923960220603416 -0.010890259621494036 -0.05634835737081304 -0.012250827234140603 0.020923960220603416 -0.012250827234140603 0.008261574696671544" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.05761000       1.20166000       1.33665000       0.41080555       0.44651744      -2.56280424
Cr       1.20083000       3.84615000       2.13797000      -1.89984377       1.51402465       0.08917712
Cr       2.66234000       1.84722000       0.06988000      -1.10362415       0.57675201      -1.42052184
O        5.56972000       4.31824000       0.96555000       0.63071827      -0.57538026      -0.22125143
O        2.01543000       0.40231000       1.33712000       0.65903689       1.09758262      -0.50216826
O        7.43858000       2.23151000       0.98793000       0.19481292       0.18707344       0.28046160
O        2.83043000       2.97679000       1.71125000       2.56626291      -0.58292939       0.23538702
O        8.82074000      -0.22462000       2.49989000      -0.80128025      -2.12232929       1.36128095
O        4.55645000       0.71924000       2.86618000       0.67038040       0.83606978      -0.13094501
O        0.80679000       2.12662000       2.85037000      -0.15099561      -1.14037310       2.21040822
Zn       6.02509000       1.08010000       1.16389000      -1.59128723      -0.52112943       0.26901335
Zn       4.05809000       3.99974000       2.84835000       0.36680975      -0.70672456      -0.54897466
Zn       6.97730000       3.42317000       2.40069000       0.04820431       0.99084609       0.94093718
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.65864405 magmom=9.9980413 free_energy=-79.65864405 stress="-0.03087937865757678 -0.015751087122591476 0.012047163932751851 -0.015751087122591476 -0.04870698479611718 -0.01682132914693446 0.012047163932751851 -0.01682132914693446 -0.019521240488694067" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.07709000       1.18445000       1.18339000      -1.15279395       0.12229647       0.99751429
Cr       1.20068000       3.85985000       2.15546000      -0.43539277       1.11099133      -0.51907512
Cr       2.53773000       1.86682000       0.03690000       3.45215845       2.35929832       1.47920726
O        5.66563000       4.31100000       0.91865000       0.08772426      -1.40375345      -0.20417091
O        1.95150000       0.71040000       1.50504000       0.04617217      -4.07897502      -2.77106411
O        7.49536000       2.12657000       0.97395000      -1.08280815       1.01298914       0.60880202
O        3.01961000       2.86636000       1.86782000      -0.39849899       1.28500001      -0.57436415
O        8.77999000      -0.30447000       2.52154000       0.54035075      -0.62103893      -0.14221924
O        4.65203000       0.83409000       2.73858000      -0.51718008      -0.66620849       0.47268943
O        0.82167000       2.16858000       3.01448000      -0.58714009      -0.43994255       0.65928402
Zn       6.05019000       0.97967000       1.20832000      -1.30878371       1.22863779       0.37950242
Zn       4.08942000       4.03893000       2.88206000       0.68881032       0.22521241      -0.34447432
Zn       6.91950000       3.43189000       2.37799000       0.66738180      -0.13450702      -0.04163160
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.6639784 magmom=9.9992768 free_energy=-79.66397937 stress="-0.03629569752488552 -0.0037115862276349606 0.022822852040957707 -0.0037115862276349606 -0.029812614314737605 0.00865676351779156 0.022822852040957707 0.00865676351779156 -0.016057307238170882" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.01898000       1.15995000       1.06737000      -0.19934326      -1.27861338       1.85572434
Cr       1.16556000       3.93053000       2.14949000       0.83409654      -2.21382721       0.41627258
Cr       2.58761000       1.99230000       0.03474000       0.96592781      -1.27129652       0.21131790
O        5.74851000       4.06345000       0.85595000      -1.67342142       1.75678107       0.60051737
O        1.95313000       0.41509000       1.30621000       0.91459486       1.96327462      -0.61714285
O        7.44140000       2.15300000       1.08516000      -0.45115907      -1.35686309      -0.31987887
O        3.08299000       2.94463000       1.90041000      -1.13327079       0.69977047      -1.13005177
O        8.51752000       4.67663000       2.56365000      -1.71522482       1.52967756      -0.27311529
O        4.62732000       0.86400000       2.71175000       0.10791584      -0.88932812       0.56396748
O        0.72564000       2.69602000       0.25317000       1.10610118       0.54880106      -1.27009705
Zn       5.99912000       0.93023000       1.27433000      -0.58360998       0.56930563      -0.07898963
Zn       4.15394000       4.09097000       2.90239000       0.39905644       0.02279387      -0.02225825
Zn       6.90017000       3.43667000       2.35440000       1.42833668      -0.08047596       0.06373404
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.62422509 magmom=9.9916483 free_energy=-79.63541198 stress="-0.06773999420601208 0.009078953962476896 -0.009139410736556918 0.009078953962476896 -0.038072240487158154 -1.2632851919842471e-05 -0.009139410736556918 -1.2632851919842471e-05 -0.01070101803223117" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.05807000       1.08339000       1.04781000       2.54694696      -0.11657132       1.13127332
Cr       1.16460000       3.90477000       2.15345000       0.64946033      -0.12254495      -0.07664765
Cr       2.72022000       2.07400000       0.03918000      -0.50600999      -0.78908691      -0.21264770
O        5.59206000       4.11241000       0.91109000       1.42419795      -0.09604189       0.51006743
O        2.04354000       0.27292000       0.98408000      -0.90501276       0.71676412      -0.52815263
O        7.36819000       1.96414000       1.15295000      -0.38454623       1.27004185       0.02798943
O        2.88119000       3.11336000       1.77310000       2.17860624       0.08748671       0.99967090
O        8.46432000       4.72916000       2.50589000      -1.16726389       0.05909650      -1.27737670
O        4.59281000       0.78599000       2.80432000       0.80448003       1.22942940      -0.02714989
O        0.90537000       2.82999000       0.34885000      -1.50286606      -0.40597246       0.12730604
Zn       5.90772000       0.91325000       1.33760000      -1.11288385       0.38630382       0.34739338
Zn       4.21907000       4.12892000       2.91362000      -2.30656979      -2.09903471      -1.35841484
Zn       6.94395000       3.43330000       2.33672000       0.28146108      -0.11987014       0.33668890
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.6685035 magmom=9.9994979 free_energy=-79.67913461 stress="-0.04786868596403876 -0.013412487650250451 -0.02006239363544706 -0.013412487650250451 -0.039884877085581305 -0.009131635208042601 -0.02006239363544706 -0.009131635208042601 -0.03483559657245" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.01697000       1.01815000       1.06369000       0.65365280       1.79017039      -1.62547738
Cr       1.19312000       3.86278000       2.14918000      -0.48562018       0.80521230      -1.06327523
Cr       2.80158000       2.10772000       0.04417000      -1.96804828      -0.32427549       0.10671676
O        5.64881000       4.18255000       1.04085000      -0.10308147      -0.02615644      -0.80753895
O        1.97465000       0.32564000       0.62066000      -0.69151097      -0.48390953       1.39202843
O        7.37304000       1.92988000       1.19347000      -0.19639998       0.48775163       0.16270112
O        2.99155000       3.20247000       1.80540000      -0.16963970      -0.53097731      -0.07438912
O        8.65933000      -0.31209000       2.30542000       1.19118000      -1.40387819       1.35934740
O        4.63663000       0.91998000       2.91502000       0.82594309      -0.92355462       0.20340822
O        0.87714000       2.85219000       0.42691000      -0.48601060      -0.37220022      -0.61125455
Zn       5.78298000       0.92434000       1.40607000       0.82849915       1.16693909      -0.13777309
Zn       4.18444000       4.06992000       2.86658000       0.91555565       0.31287302       0.51994904
Zn       6.99609000       3.42338000       2.34210000      -0.31451951      -0.49799462       0.57555734
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.61581607 magmom=9.9998572 free_energy=-79.62184008 stress="-0.04148443139609193 -0.010478254033951261 -0.025436722506692565 -0.010478254033951261 -0.03505821725943887 -0.012599535486868093 -0.025436722506692565 -0.012599535486868093 -0.05345803463742567" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.04450000       1.05048000       0.99281000      -1.04248079       1.00761733      -0.35606844
Cr       1.17518000       3.86137000       2.07757000      -0.54151445       0.10290464      -1.00428231
Cr       2.76098000       2.10687000       0.06912000      -1.27333806      -1.44634025      -0.13542340
O        5.70976000       4.24584000       1.02227000      -0.43186061       0.04774163      -0.52458706
O        1.82477000       0.37200000       0.49054000       1.30010685      -0.98824885       1.89180157
O        7.42616000       1.95712000       1.24361000      -0.62452422      -0.36851499      -0.02910268
O        3.02108000       3.04627000       1.79741000      -0.29141811       1.48363394       0.41400331
O        8.78813000      -0.35317000       2.30932000       0.11489631      -0.75410866       0.16455995
O        4.58158000       1.47022000       0.04697000      -0.48065525      -0.94150852      -0.83699788
O        0.80529000       2.80601000       0.40097000       0.30684326       0.34752303      -1.02143740
Zn       5.70892000       0.99655000       1.47220000       2.01976754       0.69306287       0.40294141
Zn       4.19729000       4.01956000       2.84525000       1.23671527       0.54073216       0.30705808
Zn       7.03447000       3.39287000       2.38509000      -0.29253773       0.27550566       0.72753484
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.30928402 magmom=9.9627043 free_energy=-79.31900085 stress="-0.1038865031290313 0.009179672340154522 0.005700571317436616 0.009179672340154522 -0.032156917665091427 -0.003601824976773497 0.005700571317436616 -0.003601824976773497 -0.03242955004177777" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.04521000       1.15817000       0.85722000       0.11147497      -1.46946499       1.46611102
Cr       1.12486000       3.86672000       1.91774000       2.47617188      -0.29758080       0.37233477
Cr       2.61946000       2.02017000       0.10448000       0.49755368      -0.47572773      -0.84853618
O        5.70783000       4.33709000       0.89221000       0.78010064      -0.37737047       1.11908965
O        1.90882000       0.28931000       0.70036000      -0.01870265      -0.76394933       0.29578493
O        7.42256000       1.89751000       1.28818000      -1.02091871       1.08199462       0.20240170
O        2.87119000       2.92294000       1.79355000       1.95772194       1.76977017       0.68783152
O        8.61495000       4.66799000       2.37689000      -3.63549468       0.94038901      -1.05216150
O        4.41046000       1.34964000       0.08361000       1.34146517      -0.68017811      -0.75410076
O        0.82870000       2.81616000       0.20635000      -1.05235914       0.33242381      -0.19332033
Zn       5.73172000       1.13333000       1.57222000      -0.22046117      -0.22196723       0.01011764
Zn       4.29687000       3.99660000       2.84638000      -1.59287761      -0.27995800      -1.34373192
Zn       7.07048000       3.36726000       2.48558000       0.37632570       0.44161906       0.03817947
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.32389494 magmom=9.9997053 free_energy=-79.32931305 stress="-0.038161719248824534 -0.031531659539991715 0.02611868152782373 -0.031531659539991715 -0.04220017125592549 0.01562704391947647 0.02611868152782373 0.01562704391947647 0.0004589175315970258" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.01280000       1.18039000       0.79251000      -1.11575503      -2.16768607       1.60805427
Cr       1.16050000       3.85985000       1.80631000      -0.55770058      -1.15948608       2.29122380
Cr       2.53102000       1.91503000       0.09709000       2.10364544       0.60194917      -1.27976666
O        5.80380000       4.35780000       0.97378000      -0.82641830      -0.14370699       0.48862494
O        2.00854000       0.18999000       0.91475000      -0.63180911       2.47360978      -1.42560387
O        7.40267000       1.97620000       1.30366000      -0.02500439       0.53065762      -0.48257296
O        2.98045000       3.02327000       1.89440000      -0.19418419      -0.63136180      -0.52321060
O        8.40265000       4.73340000       2.25871000       1.24731108       1.21016195      -0.65986639
O        4.44468000       0.68005000       2.99742000       0.99397784       0.87994155       0.16284700
O        0.72421000       2.81894000       0.04187000      -0.16862111      -0.47288450       0.19794722
Zn       5.74451000       1.24132000       1.66610000      -0.97983925      -1.16640203      -0.62379552
Zn       4.33532000       3.96065000       2.79344000       0.41527452      -0.24273523       0.00361094
Zn       7.10797000       3.36541000       2.58481000      -0.26087691       0.28794262       0.24250783
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.72254651 magmom=9.9921038 free_energy=-79.72383284 stress="-0.015315398365847882 -0.01724324208788255 0.03896748283521078 -0.01724324208788255 -0.0285448024620183 0.03278556437415218 0.03896748283521078 0.03278556437415218 -0.00252977679076117" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.96242000       1.10022000       0.82510000       1.22288037       1.93035127      -0.39821411
Cr       1.17399000       3.81951000       1.81770000      -0.41656316       0.66876585       0.66666203
Cr       2.58424000       1.87466000       0.01516000       0.24228730       1.78480569      -1.43219674
O        5.74874000       4.34432000       1.15975000      -0.41437205       0.05340644      -0.45925984
O        1.93238000       0.41009000       0.92647000      -0.54278391      -1.10029537       1.00360947
O        7.41743000       2.13255000       1.19766000      -1.82502404       0.20406733      -0.08581186
O        2.98604000       2.95278000       1.85490000       0.30832718      -0.13087578      -0.74749694
O        8.79436000      -0.20442000       2.07508000      -0.74041630      -3.31678038       2.11712871
O        4.50110000       0.71382000       2.96673000       0.17134987      -0.18466605       0.99032286
O        0.74901000       2.22926000       3.01710000       0.55777851      -0.14376892      -0.38682990
Zn       5.71562000       1.27922000       1.70631000       0.91463012      -0.23025010      -1.65174365
Zn       4.38419000       3.91972000       2.74308000       0.27034013       0.13757179       0.08885731
Zn       7.13444000       3.38555000       2.68312000       0.25156599       0.32766825       0.29497267
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.95787571 magmom=9.9814096 free_energy=-79.95969798 stress="-0.02098957024051964 0.002531374398644577 0.029653375466356078 0.002531374398644577 0.002173084905122091 0.009836676278630666 0.029653375466356078 0.009836676278630666 0.005374929616498871" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.88860000       1.07784000       0.84588000       1.10441873       1.73282270       1.30090034
Cr       1.16538000       3.80337000       1.87023000      -0.25621823       0.64132606      -0.07619978
Cr       2.75509000       1.40592000       2.88354000      -2.56421207      -0.83616888       0.54611467
O        5.60503000       4.35614000       1.25905000       0.58771305       0.49626939      -1.08534062
O        1.75350000       0.47428000       1.01180000       1.58232890      -0.36739876      -0.07013089
O        7.22645000       2.27353000       1.03335000       0.56441169      -0.60751837       0.01646999
O        2.91892000       2.85875000       1.64832000       1.63849907       1.63844804      -0.12740222
O        8.44515000       4.75583000       2.21548000      -0.99861458      -0.19527856      -0.08239804
O        4.45712000       1.27418000       0.10732000       0.48505930      -0.50395567      -0.73974774
O        0.84306000       2.20946000       3.01367000      -0.60972730      -0.64521894       0.01797595
Zn       5.71919000       1.29538000       1.66327000      -0.14496949      -0.57858556      -0.25217397
Zn       4.45279000       3.88468000       2.70360000      -1.10523197       0.02911315       0.39319038
Zn       7.16619000       3.42134000       2.80285000      -0.28345709      -0.80385460       0.15874195
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.77679615 magmom=10.0000141 free_energy=-79.78073046 stress="-0.025064749421913425 0.005343560553096295 0.012572241017936093 0.005343560553096295 -0.0005745190312041782 0.005759356802618001 0.012572241017936093 0.005759356802618001 0.020565362945782914" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.87121000       1.15830000       0.90078000       1.21069438      -0.06445031       1.03398889
Cr       1.14316000       3.81117000       1.90886000       0.75151428      -0.15565181      -0.37712579
Cr       2.72604000       1.41802000       2.76117000      -0.50733811      -0.40396907       0.65231375
O        5.58569000       4.45752000       1.15465000       0.72300763      -0.24440613       0.00504947
O        1.80020000       0.41434000       1.09228000       0.79824523       0.97962990      -0.38788719
O        7.19769000       2.25229000       0.87954000       0.50143545      -0.94703589       0.58818862
O        3.02216000       3.02151000       1.46691000      -0.02344534      -0.06025449       1.09420084
O        8.45629000       4.53756000       2.39562000      -0.05129302       2.16331313      -0.87577679
O        4.46041000       1.26308000       0.10473000      -0.38282371      -0.00961096      -1.59462821
O        0.81081000       2.69878000       0.04874000      -0.61402073      -0.13946934      -0.26299115
Zn       5.72386000       1.28076000       1.60244000      -0.30881870      -0.43257747       0.31510234
Zn       4.46700000       3.85277000       2.68036000      -1.09139326       0.29681790      -0.34963028
Zn       7.15979000       3.40347000       2.94084000      -1.00576409      -0.98233546       0.15919551
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.69573298 magmom=9.9996164 free_energy=-79.69605096 stress="-0.05595194640603259 0.033158124591453286 0.016996291517724787 0.033158124591453286 -0.0022838471941831998 -0.019269828531503688 0.016996291517724787 -0.019269828531503688 0.0030122420882600365" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.94484000       1.23037000       1.00322000       3.03127551      -2.09927836       1.19655805
Cr       1.16006000       3.82489000       1.91807000       0.54618488       1.09720747       0.09256493
Cr       2.66368000       1.40842000       2.67894000       0.15708815       0.75866986       1.47148986
O        5.69076000       4.53705000       1.03291000      -1.55275101      -0.36522609       0.84294712
O        1.98379000       0.47959000       1.14013000      -0.57209703       0.58167077      -0.95780368
O        7.31892000       2.04108000       0.83406000      -2.28192515       1.35851321       0.47514498
O        3.05504000       3.17180000       1.50133000      -0.37070400      -1.53164824       0.02247615
O        8.53835000       4.78068000       2.44203000      -1.69833598      -0.33585564      -0.22436125
O        4.42912000       0.75617000       2.79238000       0.98762569      -0.33948060       0.65494018
O        0.77348000       2.69620000       0.07913000      -0.63318160       0.04346264      -1.25845392
Zn       5.71070000       1.23895000       1.54550000       0.13820546       0.29221059      -1.01444583
Zn       4.41604000       3.83414000       2.64505000      -0.33678837       0.72142367       0.12196093
Zn       7.02328000       3.83009000       0.07308000       2.58540347      -0.18166928      -1.42301752
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.13482327 magmom=9.9994078 free_energy=-80.13482327 stress="-0.03976732974557208 0.001654374427631144 0.021154857847742226 0.001654374427631144 -0.030533292331761382 0.008484070085364712 0.021154857847742226 0.008484070085364712 -0.0023490278794111837" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.08916000       1.19444000       1.13681000      -1.20537004       0.99905586      -0.47537759
Cr       1.20013000       3.90137000       1.91224000      -0.98172830       1.45403831       0.07220916
Cr       2.63530000       1.43263000       2.67946000       0.06176394       1.27575379       1.65791535
O        5.54849000       4.49084000       1.05152000       0.16581396      -1.35806261      -0.62977663
O        2.03240000       0.60141000       1.06780000      -1.12609822      -1.10796282      -0.40256939
O        7.25234000       2.00111000       0.91872000       1.14930866       0.84764907       0.75627300
O        2.90606000       3.03713000       1.58864000       1.23544285      -0.24392966      -0.70375112
O        8.81137000      -0.22396000       2.41819000       0.12133445      -1.82708011       0.44346637
O        4.34339000       0.72687000       2.58399000       0.93475749      -0.27074531       1.12896022
O        0.75997000       2.27354000       2.96210000      -0.57238742      -1.14576605      -0.49518153
Zn       5.70198000       1.21282000       1.44123000      -0.49771427       0.12828472      -0.45343742
Zn       4.34951000       3.85281000       2.60937000      -0.12683624       0.52880757      -0.23190296
Zn       7.08188000       3.74520000       0.16060000       0.84171314       0.71995724      -0.66682746
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.51197918 magmom=10.0000446 free_energy=-80.51197918 stress="-0.028773460098912965 0.009100983468800845 0.008837072877102864 0.009100983468800845 -0.026913332887399975 0.016244643513150435 0.008837072877102864 0.016244643513150435 -0.008750184479036933" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.16213000       1.19735000       1.23565000      -3.97929523       0.40212195      -1.92280556
Cr       1.19077000       4.01967000       1.91212000      -0.48319188      -1.47951414       0.48818544
Cr       2.63041000       1.49574000       2.76449000      -0.54781591      -0.71480428       0.43012136
O        5.41844000       4.23769000       0.98368000       0.97957086       0.26105051      -0.36649081
O        1.91080000       0.52736000       0.99108000       1.62727337       0.44944918       0.35789037
O        7.37573000       2.08790000       1.17490000      -0.48361444      -0.40318127       1.21230567
O        2.85385000       2.91649000       1.54413000       0.93039404       1.51265196      -0.67731750
O        8.81717000      -0.35293000       2.43721000      -0.14023394      -0.05450427       0.52155338
O        4.34740000       0.69868000       2.64389000       1.10080873       0.31234399       0.55591482
O        0.64181000       2.25930000       2.75209000       0.93336697      -0.59097398       1.42946030
Zn       5.68349000       1.19641000       1.32032000      -0.01015170      -0.33910808      -0.48597434
Zn       4.28834000       3.89343000       2.56843000      -0.25573572      -0.13278514      -0.64805252
Zn       7.18551000       3.70470000       0.19200000       0.32862485       0.77725357      -0.89479060
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.99927569 magmom=9.9994834 free_energy=-80.99927569 stress="-0.022353393961096056 0.007703881457112322 -0.004708206743294903 0.007703881457112322 0.006684376573072512 -0.013940639515041412 -0.004708206743294903 -0.013940639515041412 -0.0019649837284656003" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.02805000       1.21221000       1.22024000       0.26267847      -1.08172677      -0.80349291
Cr       1.16033000       4.03185000       1.94312000       0.67245806      -1.89394253       0.31250617
Cr       2.62488000       1.51787000       2.84348000       0.59205044      -0.62377787      -1.35533489
O        5.48817000       4.08233000       0.86145000      -0.10580276       0.97209925       0.10130627
O        1.97323000       0.50364000       1.02749000       0.11671705       1.40997907       0.25930518
O        7.42417000       2.09206000       1.57057000      -1.50085364      -0.20172993      -0.79940049
O        2.88494000       3.04755000       1.44497000      -0.23410429      -0.04930609       0.90330748
O        8.50016000       4.73084000       2.51804000      -1.23765807       1.50186770       0.31899002
O        4.47765000       0.76114000       2.79938000      -0.11087067       0.11354888      -0.71633355
O        0.71132000       2.17804000       2.77101000       0.21338032      -0.24353049       1.16814179
Zn       5.66708000       1.16959000       1.20635000       0.63469963       0.00973831       0.57650757
Zn       4.23427000       3.92036000       2.50789000       1.12866990       0.10815645      -0.29808655
Zn       7.27854000       3.70499000       0.17950000      -0.43136443      -0.02137599       0.33258390
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.90346012 magmom=10.0005591 free_energy=-80.90346012 stress="-0.023424257009355555 0.008362223799839384 -0.009227923462406824 0.008362223799839384 0.005443210409377609 -0.020940678851778187 -0.009227923462406824 -0.020940678851778187 -0.005344868005703457" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.95091000       1.19023000       1.18588000       2.10468493       0.49737385       1.42181277
Cr       1.15490000       3.95032000       1.99627000      -0.84727397       0.80271836       0.30654960
Cr       2.66653000       1.50862000       2.84310000       0.14745482       0.04704309      -0.23863186
O        5.53443000       4.16330000       0.78367000      -0.38766477       0.93008975       0.30415935
O        2.01680000       0.62765000       1.14519000      -0.59999907      -0.91109500       0.10267613
O        7.27802000       1.99607000       1.72378000       0.49464546       0.23727285      -1.14647973
O        2.80492000       3.13345000       1.51269000       1.33847676      -1.00340546       0.12352041
O        8.81370000      -0.30811000       2.56681000      -0.63650957      -0.95624140      -0.54475473
O        4.51322000       0.85792000       2.77510000      -0.16410408      -0.36538618      -0.83515635
O        0.80195000       2.11608000       2.95836000      -1.86910702       0.54983722      -0.28191467
Zn       5.68584000       1.14394000       1.14271000      -0.04159463      -0.30096265       0.56782589
Zn       4.24514000       3.94746000       2.44185000       1.32741954       0.32376798      -0.24989397
Zn       7.33365000       3.71024000       0.18627000      -0.86642840       0.14898759       0.47028716
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.92791454 magmom=10.0003261 free_energy=-80.92791454 stress="-0.024677937586093133 -0.0051771941010213 0.0017769446845245093 -0.0051771941010213 -0.03091699021626368 -0.0012829768786500073 0.0017769446845245093 -0.0012829768786500073 -0.0085414318947975" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.93771000       1.16987000       1.22038000       1.81219702       0.40864226       0.87781701
Cr       1.10966000       3.89504000       2.07138000      -0.49362384       0.91729028       0.10866315
Cr       2.71262000       1.49304000       2.82580000      -2.01399730      -0.03401007       1.77779970
O        5.50720000       4.45144000       0.76426000       0.80676540      -1.92774196      -0.33623969
O        1.92675000       0.57577000       1.32388000      -0.13837739      -0.42293162      -1.39101051
O        7.27068000       1.95147000       1.60888000      -0.22531344       2.04037790      -0.02819430
O        2.83296000       3.02845000       1.66435000       0.85822283       0.15932095      -0.57827004
O        8.70534000      -0.29635000       2.51893000       0.04056707      -1.19676587       0.33245441
O        4.45653000       0.90427000       2.55504000       0.78970147      -0.54771597       0.90886053
O        0.50592000       2.70578000       0.08558000      -0.06659494      -0.14548425      -0.66080762
Zn       5.70624000       1.10170000       1.10217000      -0.56738619       1.48996366      -0.50613354
Zn       4.33726000       3.99609000       2.34994000       0.00267989      -0.08212867      -0.52825166
Zn       7.34585000       3.72047000       0.22692000      -0.80484058      -0.65881663       0.02331255
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.33742048 magmom=10.0013136 free_energy=-80.33742048 stress="-0.028069039565403704 -0.003158168584106205 0.021481518319007045 -0.003158168584106205 -0.048442542215630366 0.04672382123677535 0.021481518319007045 0.04672382123677535 -0.020425444701383577" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.03447000       1.15963000       1.32155000      -1.60395366       0.60908871       0.06969356
Cr       1.02284000       3.88109000       2.16510000       1.16061908      -0.50250714      -0.28243898
Cr       2.66314000       1.45572000       2.89252000      -0.59878332      -0.84332866       1.28380599
O        5.60619000       4.42767000       0.67689000      -0.91455795      -0.01850756      -0.10708691
O        1.79579000       0.40126000       1.34626000       1.28753540       1.98910085      -0.97038505
O        7.30246000       2.23985000       1.43195000      -1.11424646      -2.42453440       1.02112737
O        2.93663000       2.91862000       1.75605000      -0.80726251       1.02507764      -0.94168418
O        8.31396000       4.71578000       2.48000000       0.03856660       1.78453157       0.71165201
O        4.43119000       0.86774000       2.49310000       0.41940040      -0.50928151       0.84902120
O        0.27598000       2.83372000       0.13255000       2.01548087      -2.16680434      -0.40693750
Zn       5.70641000       1.13457000       1.02546000       0.58619714       1.59035782      -0.08821922
Zn       4.46188000       4.05090000       2.20658000      -0.51057513      -0.74703040      -0.12923012
Zn       7.31376000       3.69746000       0.28153000       0.04157954       0.21383742      -1.00931816
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.9814452 magmom=10.0034717 free_energy=-80.9814452 stress="-0.036278874448297034 -0.004908802480261482 0.002003851128720702 -0.004908802480261482 -0.022765471063850393 0.021985973732665767 0.002003851128720702 0.021985973732665767 -0.025214095128805916" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.03594000       1.18676000       1.43971000      -0.68964944      -0.05967110      -1.38770502
Cr       1.00167000       3.86212000       2.23108000       2.24828037       0.56361272      -0.93160608
Cr       2.59642000       1.38668000       3.01699000       0.42674304       1.02567369      -0.63042607
O        5.54894000       4.32630000       0.54248000       0.43750926       0.75584327      -0.17369107
O        1.82885000       0.46662000       1.23891000       0.17873633       0.10670231       0.71172292
O        7.20188000       2.11178000       1.47113000       1.70171085       0.38583470       1.10371823
O        2.82266000       2.94844000       1.72027000       0.13891613      -0.11559141       0.26517655
O        8.75388000      -0.36392000       2.54405000      -1.37193060      -0.26095890       1.44604551
O        4.41274000       0.77006000       2.63166000       0.34242079       0.16849218      -0.18565228
O        0.42823000       2.67140000       0.09129000       0.38456323      -0.82397819       0.20476331
Zn       5.72198000       1.25793000       0.94386000      -1.94946976      -0.78247971      -0.10621543
Zn       4.54904000       4.06473000       2.05640000      -2.44054916      -0.97281997       0.32677142
Zn       7.28971000       3.67999000       0.28454000       0.59271895       0.00934042      -0.64290199
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.66857907 magmom=9.9995901 free_energy=-80.66857907 stress="-0.05760455116609826 0.022559917265520993 -0.006115308064542694 0.022559917265520993 -0.010845248192002577 -0.009325660158827853 -0.006115308064542694 -0.009325660158827853 -0.029525042611332056" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.98163000       1.19673000       1.48769000       2.19046739      -1.98190672      -0.98478772
Cr       1.08324000       3.87528000       2.24739000      -0.29794050       0.84552490       0.27238687
Cr       2.49268000       1.88798000       0.06449000       0.86896782       0.59887275      -1.38528994
O        5.54712000       4.39037000       0.42345000       0.43881311       0.01474654       0.51575522
O        1.87615000       0.50041000       1.28372000      -0.16346768      -1.09271620       0.89301918
O        7.30970000       1.95573000       1.72676000      -2.06368584       1.31225300      -0.58671246
O        2.70623000       2.95979000       1.74206000       2.35509530      -0.02600365       0.09382290
O        8.71325000      -0.30810000       2.79497000      -0.11418784      -1.03739337      -0.12712147
O        4.38802000       0.74211000       2.70624000       0.08993742       0.27638448      -1.15497969
O        0.65899000       2.48168000       0.05748000      -1.92675263       1.68222744       0.89149090
Zn       5.67361000       1.34228000       0.88103000       0.55120517      -0.35826628       1.14252722
Zn       4.50679000       4.02967000       1.94060000      -2.10978862      -0.40289422       0.16151388
Zn       7.30128000       3.67540000       0.24696000       0.18133691       0.16917133       0.26837513
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.80663159 magmom=9.9995912 free_energy=-80.80663159 stress="-0.02681437375396759 -0.012004812022781952 -0.007877423041972777 -0.012004812022781952 -0.028384169659954637 -0.01331582723966309 -0.007877423041972777 -0.01331582723966309 -0.006478625836405664" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.00784000       1.09236000       1.46794000      -0.59790092       0.97136208       1.72579491
Cr       1.15932000       3.91645000       2.27692000      -0.74061208      -2.18959156       1.25073767
Cr       2.53064000       1.92535000       0.04665000      -0.19945941      -0.05480939       0.02420637
O        5.59315000       4.48054000       0.41331000      -1.18291295       0.15600355       0.28813467
O        1.87901000       0.36957000       1.48400000       0.63451815       2.73453213      -1.53471385
O        7.22220000       1.99169000       1.79784000       0.38418024      -0.46203080      -1.55002144
O        2.87447000       2.95044000       1.80729000      -1.14357002      -0.91503435      -0.35556464
O        8.75111000      -0.41027000       2.95748000       0.79985932       0.17242516      -1.77552991
O        4.33691000       0.79804000       2.55875000       1.12772731      -0.14379822      -0.12254994
O        0.58894000       2.59852000       0.14105000      -0.29113204      -0.35219712       0.34971070
Zn       5.63997000       1.38972000       0.87544000      -0.05678393      -0.89627783       0.19675683
Zn       4.37037000       3.98178000       1.85182000       1.83445341       1.30815782       0.59686196
Zn       7.32406000       3.67417000       0.23412000      -0.56836709      -0.32874147       0.90617668
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.38414679 magmom=9.9996917 free_energy=-80.38414679 stress="-0.03462434387683209 -0.006223085526626604 0.005431442418411303 -0.006223085526626604 -0.0317989491848663 0.014470097540447148 0.005431442418411303 0.014470097540447148 -0.02064508931823255" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.02457000       1.03237000       1.54471000      -0.68357178       2.10071236      -0.22577905
Cr       1.21565000       3.86970000       2.36627000       0.69239381      -0.49474789      -0.53112672
Cr       2.58707000       1.95608000       0.01100000      -0.59159591      -1.84252132       1.75297353
O        5.43135000       4.59011000       0.44669000       1.25723201      -1.06136065      -1.02918224
O        1.93530000       0.53814000       1.51270000       0.10567655      -0.82121703      -1.16798218
O        7.23685000       1.98488000       1.55897000       0.60696720       0.78588723       0.47333551
O        2.81270000       2.81240000       1.82586000       0.82202055       2.63963179      -1.28712204
O        8.64030000       4.72318000       2.81938000      -2.47383958       0.38595367       0.95439943
O        4.40611000       0.87358000       2.37579000       0.04047664      -0.05631299       1.07960624
O        0.42781000       2.71656000       0.29136000       0.66749409      -1.27116608      -0.46663791
Zn       5.59898000       1.39022000       0.88277000      -0.36498651      -0.61639626      -0.64110034
Zn       4.29721000       3.99468000       1.79049000       0.61558149       0.52130680       1.30069882
Zn       7.32016000       3.65325000       0.26711000      -0.69384856      -0.26976963      -0.21208305
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.93883547 magmom=10.0001475 free_energy=-79.93883548 stress="-0.054595464441569264 0.007768728333949236 0.006036099113199593 0.007768728333949236 -0.027698410689478963 0.01427182947444492 0.006036099113199593 0.01427182947444492 -0.007820622849772644" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.01693000       1.09515000       1.63226000       0.44484301       0.70691707      -1.73858436
Cr       1.27955000       3.77359000       2.46066000      -2.20407870       2.31882838      -0.12016002
Cr       2.62965000       1.90619000       0.02495000      -1.87665458       0.95510310      -0.62209239
O        5.46481000       4.49887000       0.28567000      -0.02605971      -0.15917877       0.33726723
O        2.00596000       0.60213000       1.35257000      -0.05568983      -1.48320832       0.69687209
O        7.37940000       2.08449000       1.36482000      -2.21735515      -1.03850997       1.53173785
O        2.76763000       2.99178000       1.68232000       2.19057179      -1.19286714      -0.06353880
O        8.61980000       4.72617000       2.75551000      -1.45389721      -0.35274438       1.57677669
O        4.44213000       0.97668000       2.41352000       0.41951205      -0.50182057       0.02013269
O        0.43882000       2.67525000       0.33789000       1.29113058      -1.00653375      -0.93016018
Zn       5.54085000       1.35015000       0.85759000       1.91543357      -0.18122066       0.24791089
Zn       4.27287000       4.06219000       1.78635000       1.41740564       0.62437184       0.30733073
Zn       7.26820000       3.61452000       0.29688000       0.15483853       1.31086317      -1.24349242
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.95678648 magmom=9.9988613 free_energy=-79.95678648 stress="-0.05767885055260445 -0.0006548215698442427 -0.038866779274875814 -0.0006548215698442427 -0.005529056238242171 -0.009659562796686142 -0.038866779274875814 -0.009659562796686142 -0.004308452919849272" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.01451000       1.20831000       1.63006000      -0.70252565      -3.03270848      -2.02571410
Cr       1.24224000       3.77428000       2.55618000      -0.15133151       2.14423626      -1.15733825
Cr       2.58704000       1.86722000       0.01345000       0.56419660       0.43319783      -1.15196141
O        5.51254000       4.34537000       0.11966000      -1.27657224       1.05782200       1.58768661
O        2.04412000       0.36783000       1.25981000      -0.64266615       0.60182193       1.25761816
O        7.22625000       2.01387000       1.45770000       1.02973431       0.53193139       0.56823315
O        2.90309000       3.06182000       1.52899000      -1.17251959      -1.20569073       1.15342796
O        8.73552000      -0.46889000       2.96080000       1.25624492       0.83078748      -0.16187264
O        4.45708000       1.02251000       2.50287000       0.37783914      -0.87574385      -0.99852064
O        0.76221000       2.48988000       0.16174000      -1.54439051      -0.08393846       1.03123993
Zn       5.57202000       1.28432000       0.83967000       1.20483885      -0.22976502       0.77360000
Zn       4.33294000       4.19510000       1.81123000       0.55732849       0.03179114      -0.71809007
Zn       7.20423000       3.62014000       0.27175000       0.49982335      -0.20374150      -0.15830871
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.87621658 magmom=10.0001353 free_energy=-79.87623154 stress="-0.04156722759863155 0.007211418878544655 -0.014481235138991737 0.007211418878544655 -0.02688734829278068 -0.03576878791389739 -0.014481235138991737 -0.03576878791389739 -0.06762255325876743" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.01997000       1.16903000       1.53252000       1.24995778      -0.86550410       0.64707323
Cr       1.17860000       3.87359000       2.59765000       0.33777535      -1.16001639      -1.15608995
Cr       2.67677000       1.34927000       2.96294000       0.33245493       0.52721082      -0.58648791
O        5.38294000       4.37179000       0.27820000       1.58306134      -0.00858552      -0.48212221
O        1.95725000       0.20500000       1.35374000       0.03636527       1.80692775       0.43690465
O        7.24387000       1.99451000       1.67829000       0.08285315       0.60728272      -0.76359480
O        2.78632000       2.88720000       1.61675000       0.87612839       0.55336402       1.12474096
O        8.65948000       0.11084000       0.09496000      -0.85052384      -1.44479840      -2.33951010
O        4.48529000       0.93154000       2.43499000       0.60208130       0.28554418       0.50366224
O        0.77705000       2.41068000       0.06355000      -2.22295712       1.01522317       1.52669988
Zn       5.66794000       1.21645000       0.85580000       0.53541032       0.97756415      -0.12573829
Zn       4.41453000       4.31987000       1.80216000      -2.76038468      -2.69530067       0.75502979
Zn       7.16721000       3.62952000       0.23098000       0.19777781       0.40108828       0.45943249
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.27468591 magmom=10.0012164 free_energy=-80.27469033 stress="-0.040715352597910044 0.012399325762274913 0.008770687156190964 0.012399325762274913 -0.04955679405080482 0.004938610929205241 0.008770687156190964 0.004938610929205241 -0.03800930577154007" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.01677000       1.08515000       1.47360000      -0.13316794       0.23886924       0.86145245
Cr       1.14273000       3.90492000       2.58365000       0.02204907      -2.15823850      -0.31829337
Cr       2.71349000       1.37717000       2.88673000      -1.60904231      -0.65306603       2.53558604
O        5.50973000       4.42567000       0.34847000      -1.27725419       0.62399034      -0.15761774
O        1.84627000       0.26853000       1.47048000       1.11120222       1.48687282      -1.00212603
O        7.33783000       2.04270000       1.68615000      -1.25057385      -0.38778111      -1.25965829
O        2.77331000       2.86347000       1.87527000       1.12690230       2.63687305      -1.83345754
O        8.39740000       4.68005000       2.90564000      -0.40555537       0.91337594      -0.33949312
O        4.52825000       0.92367000       2.46259000       0.34481295       0.17684582       0.23857266
O        0.43895000       2.55071000       0.16557000       1.23190711      -0.60267435      -0.09682258
Zn       5.78042000       1.20760000       0.86784000       0.58572659       0.88349615       0.06667576
Zn       4.35508000       4.29235000       1.82704000      -1.28662499      -2.42476736       0.70641050
Zn       7.15563000       3.64472000       0.22341000       1.53961841      -0.73379602       0.59877126
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.30884814 magmom=9.9997423 free_energy=-80.30884814 stress="-0.06840218434549261 -0.020840875554236523 -0.00921297614031443 -0.020840875554236523 -0.03130507636851918 0.0059831985285201846 -0.00921297614031443 0.0059831985285201846 0.009367017559216654" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.02558000       1.04824000       1.47299000      -0.11711298       1.26936463      -0.56614663
Cr       1.12029000       3.83642000       2.54041000       0.34488772       0.62749531      -1.02804859
Cr       2.68719000       1.41908000       2.92036000      -0.03599721       0.97473343       1.38687670
O        5.48557000       4.54703000       0.32535000       0.09130983      -0.89879743       0.67652336
O        1.87834000       0.45368000       1.42970000       0.71097221      -0.06426883      -0.70114330
O        7.32161000       2.03659000       1.49434000       0.96925768       1.23434073       1.23595315
O        2.83688000       3.12535000       1.91499000      -1.88004251      -2.85237973      -0.64800956
O        8.42021000       4.69608000       2.63285000      -1.04715185       0.04775320       1.54957283
O        4.53467000       0.98928000       2.55200000      -0.24616857      -0.20575715      -0.24312507
O        0.38189000       2.59988000       0.21353000       1.22881435      -0.95147838      -0.65752866
Zn       5.88078000       1.23704000       0.87444000      -2.66371717      -0.86088306      -0.57737769
Zn       4.24540000       4.16056000       1.89233000       2.64544549       1.63982756      -0.12896019
Zn       7.20399000       3.62796000       0.24560000      -0.00049700       0.04004971      -0.29858635
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.73110231 magmom=10.0001723 free_energy=-80.73110231 stress="-0.028625434901864723 0.019237667632804347 0.009661116820111323 0.019237667632804347 -0.03561463020943865 0.015528951975080526 0.009661116820111323 0.015528951975080526 -0.010410698972546137" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.02772000       1.08664000       1.44532000       1.79826462       0.22763059      -0.92781552
Cr       1.09702000       3.80846000       2.43590000      -1.11724644       2.47451726      -0.40399662
Cr       2.56971000       2.00161000       0.00735000      -0.68780473      -1.24890688       0.14145980
O        5.42727000       4.49406000       0.44698000       0.54668841      -0.62447823       0.14291968
O        2.00267000       0.56134000       1.28580000      -0.60085897      -1.45552102       0.69051923
O        7.42647000       2.19526000       1.52010000      -1.38795082      -0.79175866       0.18271631
O        2.63133000       2.97065000       1.82293000       3.34091648       0.76886021      -1.32373672
O        8.37098000       4.74859000       2.66589000      -0.53774848      -0.00447296       1.10595693
O        4.46933000       1.02769000       2.59514000       1.35056687      -0.44099126      -0.36401850
O        0.60085000       2.52026000       0.08853000      -0.84616467      -0.65111367       0.30496297
Zn       5.85609000       1.23663000       0.86150000      -1.17591538       0.13177815       0.46252031
Zn       4.24122000       4.09033000       1.95186000      -0.04435246       0.31160453       0.27136933
Zn       7.25933000       3.61224000       0.25276000      -0.63839441       1.30285195      -0.28285720
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.71682442 magmom=10.0000485 free_energy=-80.71682442 stress="-0.019595270291938093 -0.010122518996627217 -0.011565509919092188 -0.010122518996627217 -0.009653069542531176 -0.02590933327891936 -0.011565509919092188 -0.02590933327891936 -0.048017006952445984" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.05571000       1.14729000       1.36769000      -0.62924158      -0.47152516       0.53204139
Cr       1.02537000       3.89516000       2.28652000       0.97905905      -0.18450816      -0.16635267
Cr       2.54239000       1.99751000       0.09421000       2.08145761      -2.31341392      -3.50735354
O        5.47522000       4.30418000       0.60343000      -0.23627229       0.88432673      -0.71107462
O        2.00280000       0.39437000       1.23809000      -0.56890900       0.14836941       0.45805995
O        7.38023000       2.19085000       1.58687000       0.10991829      -0.89639865      -0.79492205
O        2.77768000       2.92522000       1.65406000      -0.24548799       1.48427092       2.33606244
O        8.69408000      -0.37236000       2.88349000       0.20196329      -0.21690156      -1.58749736
O        4.53135000       0.99848000       2.57197000      -0.37235518      -0.52889286      -0.32929240
O        0.79014000       1.92259000       2.97398000      -1.40405262       1.69831618       1.42741776
Zn       5.75598000       1.23401000       0.87257000       0.24153753      -0.15380027       1.01551514
Zn       4.26485000       4.04682000       2.03552000       0.70209098       0.40047256       0.96499138
Zn       7.28249000       3.65853000       0.25096000      -0.85970810       0.14968478       0.36240458
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.73639963 magmom=10.0017062 free_energy=-80.73639973 stress="-0.038818994424562756 -0.010247321835093403 0.007801863326253325 -0.010247321835093403 -0.012058273975033652 0.008506300156342914 0.007801863326253325 0.008506300156342914 -0.01874216097037184" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.09977000       1.19229000       1.32512000      -1.61186353      -0.18043829       1.13966153
Cr       0.99903000       3.95853000       2.14966000       0.69201956      -3.48631942       1.54523165
Cr       2.62291000       1.89658000       0.00819000      -1.02064796       1.19932338      -0.60196861
O        5.48377000       4.28463000       0.62380000      -0.15470446       0.52374466       0.02511985
O        1.88703000       0.26762000       1.25515000       1.58720815       3.92709882      -1.20910367
O        7.35724000       1.99312000       1.51000000      -0.41214143       1.18594898       0.14345195
O        2.79853000       3.03962000       1.79038000      -0.30640376      -1.56724913      -0.37327594
O        8.77038000      -0.33951000       2.80815000      -0.68391276      -0.28332500      -1.13924245
O        4.49303000       0.87152000       2.49903000       0.07626785      -0.16649744       0.32203300
O        0.60257000       2.60875000       0.02198000       0.55209275      -0.15027866       0.22797310
Zn       5.66700000       1.22603000       0.93387000       0.86256056       0.06349037       0.22938454
Zn       4.33392000       4.03029000       2.17038000       0.38322552      -0.13767026       0.03642811
Zn       7.26609000       3.71223000       0.26183000       0.03629953      -0.92782799      -0.34569307
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.61013144 magmom=9.9991386 free_energy=-80.61013167 stress="-0.0495559764630414 0.01601563494116366 0.009747814945771552 0.01601563494116366 -0.034471131935768166 0.03119651836827003 0.009747814945771552 0.03119651836827003 -0.017135215389856226" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.04339000       1.22825000       1.34077000      -0.37555603      -0.36818968      -0.34924378
Cr       1.03939000       3.88215000       2.08712000       0.96801366       0.73756704      -0.29072903
Cr       2.73572000       1.37071000       2.90527000      -2.63936989       0.81571355       1.14334454
O        5.49530000       4.37075000       0.67192000       0.67373016      -0.32752744       0.92882826
O        1.93959000       0.58718000       1.18111000       0.07715793      -1.59375905       0.91043813
O        7.30939000       2.00512000       1.45486000      -0.67535633       1.22126234       0.37903566
O        2.71805000       2.89940000       1.85792000       2.94859899       1.71522873      -1.77190600
O        8.79692000      -0.36003000       2.50770000      -0.98295541       0.17638953       0.90511407
O        4.43879000       0.74427000       2.49040000       1.12834599       0.49033014       0.50531329
O        0.58024000       2.76856000       0.14024000      -0.52259873      -1.22490507      -0.33658580
Zn       5.62834000       1.22201000       1.00621000       0.55300259       0.22647663      -0.12706694
Zn       4.40842000       4.00809000       2.28819000      -1.66709080      -1.38620861      -1.47060582
Zn       7.25135000       3.71565000       0.25662000       0.51407785      -0.48237811      -0.42593658
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.94892561 magmom=9.9989871 free_energy=-80.94892561 stress="-0.002998465348721184 -0.01770337709449118 -0.004089482067668928 -0.01770337709449118 -0.021613305212698306 0.014580119093446706 -0.004089482067668928 0.014580119093446706 -0.017013109956871993" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.05660000       1.23359000       1.33903000      -0.08264277      -0.27732270      -0.55550028
Cr       1.13082000       3.82853000       2.02265000       0.44196356       1.77987543      -0.23303395
Cr       2.63644000       1.41766000       2.84410000       1.35238488       1.17624935       1.40928020
O        5.60222000       4.41107000       0.86303000      -0.50650438       0.27605920      -0.80951023
O        1.97177000       0.62596000       1.25076000      -1.14306141      -1.30260231      -0.72798484
O        7.22826000       2.21709000       1.48892000       0.59337629      -1.08859013       0.29603161
O        3.01648000       2.99549000       1.65537000      -2.27688017      -1.11836990      -0.60303327
O        8.76769000      -0.37455000       2.35043000       0.02605362      -0.43864658       1.45067153
O        4.46994000       0.76452000       2.61250000      -0.61708075       0.30639450       0.17046536
O        0.53755000       2.78147000       0.17623000       0.41418460      -0.74843266      -1.07844477
Zn       5.62509000       1.22965000       1.06836000       0.27641844      -0.05552266       0.28610799
Zn       4.41065000       3.92440000       2.33464000       1.48268975       0.68463308       0.86485125
Zn       7.26088000       3.69344000       0.22654000       0.03909834       0.80627538      -0.46990060
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.567048 magmom=9.999333 free_energy=-80.56704814 stress="-0.01427397566104842 0.015583596712036109 -0.0001198190433612399 0.015583596712036109 -0.014037425798143318 -0.007996610507025569 -0.0001198190433612399 -0.007996610507025569 -0.0064870160911537885" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.88452000       1.20884000       1.31829000       2.46958943      -1.30242189      -0.37010054
Cr       1.22854000       3.87337000       1.93448000      -1.35594361      -0.02846525       0.77436159
Cr       2.59328000       1.50471000       2.84154000      -0.85220332      -1.73040190      -1.02397371
O        5.60556000       4.48830000       0.91090000      -0.30350108      -0.47072243      -0.47503181
O        1.81865000       0.43868000       1.27619000       0.73146096       2.65543615      -1.37176909
O        7.26254000       2.21822000       1.55641000      -0.88793001      -0.53661513      -0.78120866
O        2.93684000       2.99012000       1.36804000       0.77988585       0.95041841       2.59153383
O        8.45078000       4.72154000       2.43124000      -0.76826545       0.52904298       0.91197297
O        4.35770000       0.88400000       2.78032000       1.82324143      -0.79704656      -0.81159808
O        0.61711000       2.73193000       0.04099000      -0.76201018      -0.62404082      -0.40136490
Zn       5.63857000       1.23912000       1.14918000      -0.61007370       0.16434129       0.50937133
Zn       4.46167000       3.85329000       2.41142000      -0.36117311       0.31925384      -0.29363752
Zn       7.28041000       3.71028000       0.17750000       0.09692279       0.87122131       0.74144460
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.73935586 magmom=9.9996515 free_energy=-80.73935586 stress="-0.04741265155402772 0.01959883935537702 -0.005748968453553408 0.01959883935537702 -0.012802458301855656 -0.01811243232691166 -0.005748968453553408 -0.01811243232691166 -0.012503266812117997" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.90508000       1.08496000       1.26082000       1.26553014       1.43973224       0.62457776
Cr       1.24232000       3.96416000       1.86578000      -2.55135392       0.05757152       1.35639920
Cr       2.54720000       1.51096000       2.79379000       0.44754617      -0.63341158      -0.05374579
O        5.55793000       4.47641000       0.87513000       0.94159089      -0.72436130       0.92802045
O        1.75354000       0.58428000       1.10083000       1.70464711       0.18174790      -0.14260360
O        7.24326000       2.07867000       1.49033000       0.70021861       1.34481387       0.02020267
O        2.82000000       3.05642000       1.49297000       2.70396697      -0.58022293       0.10682163
O        8.46594000       4.74527000       2.65094000      -0.48448484       0.14901966      -1.36802855
O        4.43664000       0.91486000       2.80175000      -0.20748713      -0.16637579      -0.28153614
O        0.68754000       2.12087000       2.82699000      -1.22148480       0.37007608       0.50899573
Zn       5.61926000       1.25444000       1.27090000      -1.19572998      -0.36577126      -0.16407692
Zn       4.51091000       3.79685000       2.48564000      -1.46099925       0.19732849      -1.73310769
Zn       7.30202000       3.77032000       0.15535000      -0.64195996      -1.27014689       0.19808125
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.08853927 magmom=10.0001029 free_energy=-80.08853927 stress="-0.021610105478078886 -0.010168379321291868 0.0034584674111854323 -0.010168379321291868 -0.01770049202555434 0.0005872057348647588 0.0034584674111854323 0.0005872057348647588 -0.04094925857003244" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.04324000       1.02021000       1.22165000      -1.27651389       3.43483485      -0.66103625
Cr       1.14482000       4.04502000       1.86200000       0.68361963      -1.80742300       0.44244280
Cr       2.53455000       1.48549000       2.70590000       1.40905803       1.74148363       0.03832484
O        5.64636000       4.32205000       0.98139000      -0.55660407       0.66144013      -0.35345236
O        1.95125000       0.71013000       0.95898000      -0.57135611      -2.45782316       1.65269133
O        7.34940000       2.13062000       1.39042000      -0.81647627      -0.33890506       0.09044885
O        2.96646000       3.11993000       1.76580000      -1.88786545      -0.24505435      -1.61291248
O        8.81228000      -0.36874000       2.57533000      -0.19393432      -0.96831188      -1.04119065
O        4.43797000       0.90068000       2.79778000      -0.78300644      -0.38286663       0.89005736
O        0.52066000       2.12562000       2.66386000       1.68815128       0.83298024       1.58921789
Zn       5.55402000       1.25958000       1.38992000       1.34470281       0.03385139      -1.38481133
Zn       4.50487000       3.75098000       2.49424000       1.15282214       0.97570939       0.77532240
Zn       7.29642000       3.77438000       0.14574000      -0.19259734      -1.47991556      -0.42510241
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.93730321 magmom=9.9990993 free_energy=-79.93739706 stress="-0.04238541531463096 0.012359581710855534 0.0160075586530491 0.012359581710855534 -0.02312856714355072 0.026938724894418332 0.0160075586530491 0.026938724894418332 0.002821841606790222" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.01028000       1.18067000       1.17516000       0.51476709       0.37070468      -1.30164192
Cr       1.08135000       4.01463000       1.90297000       0.95047415      -1.27841731       0.37654023
Cr       2.59416000       1.52872000       2.63679000      -1.05379430      -0.72398617       2.32285969
O        5.64462000       4.29155000       1.04110000      -0.39825201       0.69742400      -0.65099225
O        2.07087000       0.44574000       1.10108000      -1.10219422       2.17456291      -1.09048850
O        7.36558000       2.11558000       1.31412000      -1.49054565      -0.23279134       0.51972488
O        2.79973000       3.15608000       1.75951000       2.16047249       0.11035566      -1.41438845
O        8.42183000       4.76781000       2.25179000      -1.68696867       0.69988473       1.39327863
O        4.30215000       0.82884000       2.93748000       2.69504048      -0.17546763      -0.49056960
O        0.64114000       2.27105000       2.73462000      -0.31094827      -1.82066259       0.85224699
Zn       5.54063000       1.25892000       1.44828000       0.38382686      -0.48762107      -0.37976797
Zn       4.52819000       3.74948000       2.52665000      -0.96621175       0.49651640       0.28248973
Zn       7.28106000       3.69897000       0.11504000       0.30433381       0.16949773      -0.41929146
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.01045208 magmom=9.9988537 free_energy=-80.01045248 stress="-0.02177393679142619 -0.004397445723856614 0.011525761904314515 -0.004397445723856614 0.00271813980023344 0.024240251240595312 0.011525761904314515 0.024240251240595312 0.001244129694642964" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.00908000       1.36684000       1.06372000      -0.88524897      -4.11458671       1.16233041
Cr       1.06446000       3.92396000       1.96901000      -0.03089576       1.42700872      -0.09752816
Cr       2.64349000       1.54068000       2.68754000       1.08764464      -1.04958496       1.39575319
O        5.56876000       4.39865000       0.98916000       0.84186848      -0.64090993       0.32140445
O        1.93896000       0.46315000       1.14560000      -0.21642172       1.73340635      -0.94243175
O        7.22079000       2.03742000       1.33007000       1.33287642       1.32684870       0.06202221
O        2.83622000       3.14239000       1.50726000       1.10947107      -0.81538423       0.34522192
O        8.27619000       4.81708000       2.11624000       0.44421703       0.00198224       1.15433748
O        4.47751000       0.76824000       2.97006000      -1.05381154       0.49051152      -0.73923637
O        0.78040000       2.18858000       2.94043000      -0.77718070       0.78995392      -1.42887025
Zn       5.55441000       1.23013000       1.48260000       0.08807153      -0.83474232      -0.28512831
Zn       4.51868000       3.78153000       2.57367000      -1.25714081       0.47831904      -1.23701471
Zn       7.27160000       3.62522000       0.06390000      -0.68344967       1.20717765       0.28913987
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.22362145 magmom=10.0004227 free_energy=-80.22362145 stress="-0.03159468837132591 0.019871924291407064 0.017640325756275076 0.019871924291407064 -0.012737310184822291 0.00726421010574267 0.017640325756275076 0.00726421010574267 -0.004137537262708259" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.03428000       1.31811000       1.01559000      -0.35935657      -1.69065670       0.58839977
Cr       1.04734000       3.92980000       2.01150000       1.07949356       1.85713625      -1.31944156
Cr       2.73817000       1.49670000       2.81378000      -2.54329890       0.37173705      -1.05430977
O        5.63430000       4.39517000       0.97475000      -0.25766955      -0.11346783      -0.16791095
O        1.77147000       0.72447000       1.06053000       1.97837838      -1.92323412       0.12884681
O        7.30092000       2.16306000       1.36258000      -0.83395536      -0.33402296      -0.25258008
O        3.04381000       2.99176000       1.38320000      -0.09671232       1.27242125       2.10066756
O        8.66815000      -0.32799000       2.19703000       0.22271300       0.29276087       1.26085450
O        4.44847000       0.79152000       2.88685000       0.91080829      -1.17512111       0.53618686
O        0.80999000       2.24868000       2.91245000      -0.98494373      -0.39052550      -0.27165527
Zn       5.58911000       1.16333000       1.48649000       1.31565493       0.12370251      -1.39999051
Zn       4.44353000       3.83785000       2.56212000      -0.08640632       0.14901840      -0.61354402
Zn       7.23293000       3.61823000       0.02764000      -0.34470541       1.56025190       0.46447665
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.34984201 magmom=10.0005851 free_energy=-80.34984201 stress="-0.01594973264385809 0.002704456876818259 0.01371166857935467 0.002704456876818259 -0.04314734825894671 -0.007732230079486628 0.01371166857935467 -0.007732230079486628 -0.025494976596028483" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.93947000       1.15067000       1.04539000       1.85025679       3.02913550       2.38328814
Cr       1.07905000       4.04326000       1.97848000       2.34170573      -0.34891005      -1.16899110
Cr       2.72526000       1.48171000       2.90487000      -1.04962641       1.16466745      -1.15608881
O        5.66675000       4.36595000       0.94752000      -0.59566680       0.22088072      -0.11665021
O        1.87996000       0.65386000       1.02373000      -0.05116325      -1.09749871       1.11771420
O        7.32977000       2.21650000       1.34053000      -0.78810100      -0.99962190      -0.07614395
O        3.12341000       2.96766000       1.59920000      -1.85170810      -0.42525273      -0.62591406
O        8.84484000      -0.27906000       2.48305000      -2.08295877      -0.81648240      -1.48374811
O        4.46411000       0.64600000       2.88186000       0.46174694       0.52204111       0.00675350
O        0.72246000       2.36173000       2.77203000      -0.41565604      -2.42346886       1.15310806
Zn       5.68722000       1.09727000       1.42075000       0.23221904       0.45259843      -0.41422276
Zn       4.36048000       3.90772000       2.51744000       1.50637524       0.37316742       0.64404579
Zn       7.26216000       3.18500000       3.03148000       0.44257663       0.34874401      -0.26315069
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.65837544 magmom=9.9995037 free_energy=-80.65837544 stress="-0.00876192903313647 -0.016068733924693653 0.01469707773431517 -0.016068733924693653 -0.05862400005131819 0.018516592225136033 0.01469707773431517 0.018516592225136033 -0.00583107659212699" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.95868000       1.13276000       1.17417000       1.31591472       1.70222288       0.21117421
Cr       1.19366000       4.08812000       1.92300000      -1.04859816      -4.64045110       2.05019433
Cr       2.64553000       1.51479000       2.93082000      -0.22147429      -1.89848666       0.14050591
O        5.58505000       4.34574000       0.90454000      -0.21782562      -0.76790588       0.17167700
O        1.99995000       0.45600000       1.12245000       0.26784174       3.55598333      -0.99693277
O        7.28160000       2.09434000       1.30419000       0.63934988       1.14296217       0.25467801
O        2.86075000       2.93349000       1.72077000       1.06345272       1.54864861      -1.03191070
O        8.79788000      -0.36000000       2.49394000      -0.66606714      -0.19560875      -0.22072152
O        4.52537000       0.66272000       2.88415000      -0.73385615       1.55510385      -0.30237253
O        0.61705000       2.18198000       2.80610000       0.34694243      -0.60917392       0.50952910
Zn       5.78116000       1.06186000       1.34218000      -1.34873365       0.16133273       0.23941943
Zn       4.34399000       3.96790000       2.49456000      -0.15887440      -0.74944480      -0.56525087
Zn       7.23069000       3.26380000       3.00795000       0.76192790      -0.80518246      -0.45998961
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.6949633 magmom=9.9988435 free_energy=-80.6949633 stress="-0.0426508376497713 0.009129800728646359 0.015057828660584086 0.009129800728646359 -0.01582343847168438 0.0006799903804962575 0.015057828660584086 0.0006799903804962575 -0.009020374628100429" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.01129000       1.20196000       1.29577000      -0.06167484      -1.82358591      -1.38970501
Cr       1.22922000       3.94709000       1.96473000      -3.57113929       1.23009427       0.95581963
Cr       2.58574000       1.47764000       2.93702000       1.04235038       0.67743490      -0.87925169
O        5.47555000       4.21794000       0.89458000       0.34900059       0.66974572      -0.26932555
O        2.03750000       0.61248000       1.17358000      -0.82132372      -1.42045437       0.74098081
O        7.36728000       2.14057000       1.31731000      -0.98077752       0.25619924       0.08914848
O        2.77540000       3.05537000       1.66013000       2.92233089      -1.11108440      -0.29569324
O        8.36209000       4.73612000       2.38634000       0.64219887       0.67736000       0.66305158
O        4.44957000       0.96063000       2.83178000       1.40286964      -0.97874347      -0.26007124
O        0.62628000       1.97457000       2.92360000       0.73851388       2.00918683       0.38266298
Zn       5.79815000       1.04691000       1.28570000      -1.01149336       0.58855777      -0.04506907
Zn       4.32837000       3.98690000       2.45709000      -0.68838647      -0.06424099      -0.06581859
Zn       7.23868000       3.28886000       2.97166000       0.03753096      -0.71046958       0.37327092
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.96560666 magmom=9.9999091 free_energy=-80.96560666 stress="-0.032130087670544046 -0.000451349583193219 0.005897117188791774 -0.000451349583193219 -0.0019076473656655171 -0.008245960063630958 0.005897117188791774 -0.008245960063630958 -0.01618678113468575" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.04962000       1.20085000       1.34897000      -0.84567681      -0.02033306      -0.98838089
Cr       1.10751000       3.84882000       2.05459000       1.11795760       0.61620090      -0.34130171
Cr       2.61873000       1.45967000       2.90274000       2.03221378       0.57626961       0.45140995
O        5.45762000       4.23748000       0.83016000       0.69062876       0.93811052      -0.21192102
O        1.91551000       0.54732000       1.33531000       0.68102942      -0.39495734      -1.22171693
O        7.36843000       2.20839000       1.33811000      -0.12658962      -0.63981461      -0.30643823
O        2.96133000       3.03907000       1.56524000      -1.87331012      -0.73007324       0.44762033
O        8.47041000       4.79135000       2.40119000      -1.21977648      -0.10477523       1.75145106
O        4.54974000       1.06819000       2.73658000      -0.00970470      -1.39763858       0.37691536
O        0.66945000       2.62068000       0.03389000      -0.60114683       0.16842871      -0.29460119
Zn       5.75588000       1.06450000       1.23009000      -0.02001905       0.80832753      -0.48629411
Zn       4.28540000       4.00238000       2.42247000       0.55779302       0.28194433       0.23490992
Zn       7.25137000       3.27351000       2.95752000      -0.38339896      -0.10168954       0.58834746
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.49549621 magmom=9.9993642 free_energy=-80.4955042 stress="-0.027126492145603028 0.008523689138080826 0.0021098882083999512 0.008523689138080826 -0.03931321178469664 0.016761579017793144 0.0021098882083999512 0.016761579017793144 -0.04093396740944381" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.05864000       1.17302000       1.35254000       0.00666981       0.37727439       0.26585214
Cr       1.00680000       3.80887000       2.12680000       1.34224226       2.09942707      -1.15903655
Cr       2.78318000       1.46796000       2.86851000      -2.15980506      -1.18215602       0.57619137
O        5.56300000       4.45463000       0.71109000      -0.77330562      -1.05433126       0.40898026
O        1.89007000       0.36528000       1.37198000       1.28407926       1.59900674      -0.87521873
O        7.35649000       2.14775000       1.30459000      -0.08529677       0.48107395       0.28492556
O        2.82052000       2.88886000       1.58860000       1.72107307       1.58858648       0.68324189
O        8.84712000      -0.32685000       2.70907000      -1.16670509      -0.08019235      -0.04417289
O        4.60718000       0.89454000       2.70189000      -0.78680073      -0.21329986      -0.33579372
O        0.75965000       2.82118000       0.15395000      -0.99827461      -3.92300225       0.79311093
Zn       5.70971000       1.13836000       1.14018000       1.21177145       1.02689507       0.36961190
Zn       4.25286000       4.03005000       2.38738000       0.14040753      -0.37788022      -0.94655533
Zn       7.25129000       3.23999000       2.97369000       0.26394449      -0.34140174      -0.02113683
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.26430541 magmom=10.0002763 free_energy=-80.26430541 stress="-0.0320492108444078 -0.0041055381439254615 -0.015171097789370515 -0.0041055381439254615 -0.05257367916649606 -0.005325021616992502 -0.015171097789370515 -0.005325021616992502 -0.0151649383311236" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.05437000       1.16343000       1.38226000       0.38036492      -0.50165162       2.79655339
Cr       0.98192000       3.86668000       2.15223000       0.94303437      -0.39396980       0.71877728
Cr       2.84563000       1.43049000       2.87371000      -4.11579879      -0.28850416       1.69567943
O        5.54469000       4.49054000       0.67014000      -0.38305637      -0.92534267       0.29530862
O        2.04751000       0.37681000       1.28970000      -0.39184323       0.79115832       0.19772522
O        7.37584000       2.14865000       1.32547000      -0.37099812       0.51369209       0.48607454
O        2.85682000       2.95496000       1.74026000       0.15570534      -0.16445509      -0.94683239
O        8.72249000      -0.33722000       2.95943000       0.18617948      -1.11018141      -2.60904399
O        4.48740000       0.69595000       2.62471000       1.89353858       1.59700222      -0.24287847
O        0.72075000       2.54428000       0.33841000       0.51123079       1.43608230      -2.54337278
Zn       5.71820000       1.26991000       1.05469000       0.07859570      -0.58996923       0.21279689
Zn       4.23379000       4.03578000       2.30272000       1.39540661      -0.66731063      -0.43016909
Zn       7.25704000       3.18504000       2.99628000      -0.28235929       0.30344968       0.36938135
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-81.19807892 magmom=9.9997567 free_energy=-81.19807892 stress="-0.026279193837553717 -0.0030961229215310244 0.000118010703405216 -0.0030961229215310244 -0.009765263952102728 -0.008109839527874354 0.000118010703405216 -0.008109839527874354 -0.020834983962836767" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.05767000       1.13209000       1.52896000      -0.23313341      -0.73705801      -1.50555989
Cr       1.03519000       3.91576000       2.20495000       1.73324790      -1.45493439      -0.01644590
Cr       2.69521000       1.37918000       2.96588000       0.85568904       0.93492412       0.21781359
O        5.44794000       4.30963000       0.68551000       0.60516682       0.26211595      -0.57331523
O        2.07625000       0.47026000       1.29702000      -1.03936178      -0.74230080       0.28004657
O        7.40363000       2.20265000       1.43042000       0.28833388      -0.95433965      -0.57091919
O        2.80783000       2.95188000       1.75921000      -0.18149165      -0.21827896      -0.37675571
O        8.38604000       4.71733000       2.77156000      -0.07223583       1.31050430       0.49473728
O        4.56629000       0.85358000       2.49838000       0.01219801       0.33105536       0.63038983
O        0.73411000       2.45136000       0.13771000      -1.04965758       1.00752882       0.02413412
Zn       5.73518000       1.38655000       0.97855000      -0.69426900      -1.00333886      -0.11815299
Zn       4.29570000       4.01672000       2.18957000       0.39540082       0.21349137       0.41678485
Zn       7.15666000       3.64446000       0.02614000      -0.61988722       1.05063075       1.09724267
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.25358109 magmom=9.9997892 free_energy=-80.25358111 stress="-0.06283892723994991 0.014910822851772323 0.010926564645075614 0.014910822851772323 -0.03226540325759321 -0.0018456754402791497 0.010926564645075614 -0.0018456754402791497 -0.05248768209962386" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.03533000       1.06630000       1.57778000      -0.08161789       0.59516289      -3.63802011
Cr       1.16078000       3.88887000       2.25626000      -0.42455373      -0.49697376      -0.04787324
Cr       2.49522000       1.88820000       0.03075000       1.00885343       0.45650068      -1.05039319
O        5.44515000       4.20433000       0.59820000      -0.35635201       1.01271817      -0.17534530
O        1.93197000       0.42833000       1.38217000       0.78435031       0.38323509      -0.58494651
O        7.46920000       2.09678000       1.44901000      -1.54638312       0.39480347       0.10286421
O        2.69281000       2.87706000       1.71405000       2.71885930       0.77124065       0.24358868
O        8.48559000       4.75152000       2.63896000      -1.55413229      -1.13190486       2.07286191
O        4.60761000       1.09173000       2.49858000      -0.75956538      -1.14729043       0.13830070
O        0.72759000       2.09681000       2.96239000      -0.32842334      -0.38592061       2.47360867
Zn       5.72366000       1.44105000       0.90931000       0.00886724      -0.53852072       0.43630087
Zn       4.37580000       4.00927000       2.11411000      -1.14883713      -0.11866037       0.40410680
Zn       7.13169000       3.64519000       0.11102000       1.67893460       0.20560979      -0.37505348
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.96788829 magmom=9.9996297 free_energy=-80.96788829 stress="-0.042862055661323006 -0.005397179217159128 -0.01733808491483887 -0.005397179217159128 0.003323883347730348 -7.758881161174912e-05 -0.01733808491483887 -7.758881161174912e-05 -0.01111503872844429" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.00402000       1.03316000       1.44069000      -0.43983224       0.72293410       0.39757050
Cr       1.25283000       3.82576000       2.29473000      -1.29000540       0.79379090      -0.01816863
Cr       2.48430000       1.93115000       0.04121000       1.24025067       0.11289337      -0.62290811
O        5.42548000       4.32730000       0.49429000       0.80727461       0.61341175       0.87897398
O        1.88868000       0.41015000       1.38870000       0.59198326       1.00404102      -0.25373614
O        7.33554000       2.02532000       1.48049000       0.10175873       0.59083638       0.46417596
O        2.92621000       2.95162000       1.73534000      -1.58985659      -0.94786586      -0.14228494
O        8.42308000       4.68787000       2.81948000       0.42283877       0.56958329      -0.48756613
O        4.45729000       1.06584000       2.54252000       0.23497962      -1.16510873      -0.03086233
O        0.50835000       2.67686000       0.13262000       0.58361080      -1.88781527       0.09686179
Zn       5.69966000       1.45079000       0.87025000      -1.37331858      -1.08819177       0.13812460
Zn       4.38879000       4.00582000       2.06959000       0.20010558       1.05939125      -0.27322366
Zn       7.18463000       3.65863000       0.17417000       0.51021077      -0.37790044      -0.14695691
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.65962512 magmom=9.9994423 free_energy=-80.65962512 stress="-0.02871231448067826 0.00576976596087402 -0.006398990789717558 0.00576976596087402 -0.03765845530805039 -0.008146761137659463 -0.006398990789717558 -0.008146761137659463 -0.029135510738317726" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.97838000       1.05497000       1.32891000       0.54489185       0.37556475       3.86010975
Cr       1.26785000       3.80204000       2.33163000      -2.01931197       1.45537824       0.22302282
Cr       2.63881000       1.47287000       3.02175000      -1.80729696      -1.66578052       0.75111736
O        5.53268000       4.61021000       0.54650000       0.36201920      -1.01623084      -0.17974035
O        1.91848000       0.51384000       1.38000000      -0.17528891      -0.64584630      -0.05914928
O        7.21383000       2.06237000       1.60587000       0.01932303       0.10314057      -0.44094177
O        2.85930000       2.89799000       1.77348000       1.54226227       0.88115998      -0.65966389
O        8.48446000       4.68030000       2.88926000      -0.12765839      -0.71562772      -2.38527750
O        4.30168000       0.79188000       2.57900000       1.60171279       0.07673521      -0.49530039
O        0.52465000       2.51292000       0.33140000       0.64243822       1.62478100      -1.81541547
Zn       5.60611000       1.39965000       0.84126000      -0.10327432      -0.35541673       0.61331149
Zn       4.40289000       4.05513000       2.01286000       0.04145188       0.09813140       0.23474587
Zn       7.28195000       3.65098000       0.23503000      -0.52126870      -0.21598905       0.35318136
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.34762246 magmom=9.9993562 free_energy=-80.34762282 stress="-0.03303286327669275 0.03216356312468793 0.006508646153376701 0.03216356312468793 -0.04191682890520931 -0.004841989134834841 0.006508646153376701 -0.004841989134834841 -0.0006067415023910453" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.94155000       1.08984000       1.38220000       1.19211673       0.13299970       0.35486035
Cr       1.18533000       3.86013000       2.36207000       1.91620051      -0.29960462      -1.01052234
Cr       2.64133000       1.42914000       2.99754000      -1.26163060      -0.42893662       0.53289817
O        5.75336000       4.68270000       0.58683000      -0.86751276      -1.20092898      -0.28336188
O        1.88855000       0.48316000       1.39957000      -0.00372398       0.01737381      -0.72811094
O        7.16110000       2.11283000       1.65164000       0.09342678      -0.51879560      -0.72375028
O        2.86129000       2.93789000       1.74740000       1.42774969       0.14377531      -0.06349693
O        8.58886000       4.65876000       2.59300000      -3.16455860       1.12630945       1.34546110
O        4.29242000       0.60257000       2.54811000       0.08628449       2.09253977      -0.12517546
O        0.66263000       2.58573000       0.22683000      -1.29497801      -0.03194065      -0.44294164
Zn       5.49486000       1.32757000       0.84883000       1.40884022       0.70450749       1.31744322
Zn       4.43708000       4.11111000       1.95706000       0.79733388      -1.94036652      -0.24679514
Zn       7.36061000       3.62937000       0.32210000      -0.32954834       0.20306747       0.07349176
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.27751253 magmom=9.9997497 free_energy=-80.27751253 stress="-0.011115613895993257 -0.003471625629652928 0.02058324623007756 -0.003471625629652928 -0.037834801009474325 0.03416817243448819 0.02058324623007756 0.03416817243448819 0.0010406678691687972" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.95520000       1.13933000       1.48040000      -0.20220992       1.19660914      -1.65670328
Cr       1.15141000       3.93982000       2.33012000       1.14066430       0.07665803      -1.25099294
Cr       2.56835000       1.35534000       2.99465000       0.45913773       2.20102216      -0.12054349
O        5.75981000       4.51259000       0.55171000      -1.31398820       0.60964859      -0.83344332
O        1.82956000       0.41754000       1.31213000       0.23441051       1.31337390      -0.49790816
O        7.17869000       2.04067000       1.55171000       0.42896343      -0.14707423       0.39411114
O        3.02253000       2.98109000       1.72461000      -1.92021081      -1.00982577       0.05372507
O        8.33649000       4.75628000       2.46167000       0.11149049      -0.86000260       1.69419380
O        4.28964000       0.80639000       2.47647000       1.22976852      -0.76692523       0.31304857
O        0.72182000       2.22797000       3.00671000      -1.34727404      -2.41512738       1.22497555
Zn       5.44995000       1.28515000       0.92962000       1.19620652       0.28982749       0.11880317
Zn       4.52506000       4.08520000       1.89260000       0.35700558      -0.64517960       1.11877257
Zn       7.43030000       3.60845000       0.42379000      -0.37396412       0.15699549      -0.55803870
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.13145015 magmom=9.9995068 free_energy=-80.13145015 stress="-0.016621720379805957 0.0055507879996147804 -0.006127354639027323 0.0055507879996147804 -0.02186228424211444 0.0204369887844515 -0.006127354639027323 0.0204369887844515 -0.05083327719470365" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.95003000       1.21887000       1.49048000      -0.20571996      -2.58882564      -2.88547985
Cr       1.17643000       3.99750000       2.22670000      -0.82659869      -0.95101409      -0.03503949
Cr       2.53321000       1.40900000       2.97387000       0.81848717       0.97066723      -0.53931833
O        5.52859000       4.44034000       0.33862000       1.56419065      -0.27094828       1.48600206
O        1.78970000       0.50494000       1.15891000       0.39527666      -0.35890549       0.92127709
O        7.27003000       1.93987000       1.51387000      -2.11655251       1.36922946       0.49110811
O        2.80601000       2.87021000       1.73121000       0.47526856       1.45087686      -0.67983196
O        8.53248000      -0.41368000       2.58812000       1.65354350       0.02138871       0.10578527
O        4.39652000       0.93733000       2.51957000      -0.67312147      -0.69459072       0.88317314
O        0.52651000       2.12431000       2.96079000       1.08024756       0.92491595       2.08633443
Zn       5.47998000       1.26246000       1.01760000       1.27546254       0.31586287      -0.67554946
Zn       4.61900000       4.00689000       1.88486000      -2.36688967      -0.87724619      -0.68725580
Zn       7.47870000       3.59601000       0.49909000      -1.07359435       0.68858934      -0.47120521
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.66435771 magmom=9.9988661 free_energy=-80.66435771 stress="-0.026831919366377015 0.011015243245272052 -0.0019853200818844455 0.011015243245272052 -0.02315263623774381 0.017247381225798997 -0.0019853200818844455 0.017247381225798997 -0.014365116948534618" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.91644000       1.17769000       1.36994000       0.26173692      -0.39628547       0.75879774
Cr       1.15004000       4.00660000       2.12478000      -2.07287571      -0.03103146       1.26722335
Cr       2.55560000       1.52545000       2.92429000      -1.30195775      -0.83362496       0.07449238
O        5.61251000       4.35341000       0.38518000      -0.17980272       0.70212837       0.11591104
O        1.80761000       0.50802000       1.17860000       0.55550023       1.09944741       0.27143316
O        7.13661000       2.03799000       1.59920000       1.21143419       0.14768384       0.69949655
O        2.63376000       3.00010000       1.64693000       3.59775007      -0.02631795      -0.47604274
O        8.75233000      -0.38780000       2.72575000      -0.44925677      -0.14760217      -0.52793711
O        4.34476000       0.92728000       2.71646000       0.78815257      -0.42328509      -0.77208845
O        0.41014000       2.63140000       0.13541000       0.27827414       0.53672543      -1.02970409
Zn       5.56663000       1.25370000       1.07188000      -0.80781911      -0.65808885      -0.12884685
Zn       4.58541000       3.88475000       1.85888000      -1.41963663      -0.35517033       0.69769002
Zn       7.47120000       3.62037000       0.54120000      -0.46149943       0.38542124      -0.95042500
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.24117315 magmom=9.9993969 free_energy=-80.24117315 stress="-0.03899717650904322 0.005091966481152638 -0.0006824450224807575 0.005091966481152638 -0.0077983959557225875 -0.008657112954921482 -0.0006824450224807575 -0.008657112954921482 -0.0023630509276246704" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.89914000       1.12127000       1.29443000       1.13215114       1.94013374       2.14702564
Cr       1.06373000       3.99904000       2.07596000       2.46992919      -1.22866356      -0.25242225
Cr       2.54153000       1.59697000       2.87589000       0.59411029      -0.65341759       0.51130811
O        5.69361000       4.42093000       0.55431000      -0.94379423       0.89321555      -0.51486942
O        1.87306000       0.59653000       1.30097000      -0.35181737       0.83453248      -0.69097546
O        7.21344000       2.12931000       1.79330000       0.25468320      -0.86103264      -0.67849535
O        2.87663000       3.15915000       1.54230000      -2.89202119      -1.67549272       0.22602170
O        8.92223000      -0.37557000       2.71081000      -2.96303946       0.13444337      -0.59401351
O        4.33849000       0.86833000       2.76554000       0.71801197       0.14650512      -0.70353936
O        0.47235000       2.73957000       0.17501000       0.00318132      -0.21286429      -0.71137404
Zn       5.61963000       1.21704000       1.11527000      -0.51160913      -0.43194961       0.26558215
Zn       4.48467000       3.76351000       1.84927000       2.68940768       1.47060386       1.56361108
Zn       7.44316000       3.65780000       0.53351000      -0.19919341      -0.35601372      -0.56785928
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.24451592 magmom=10.0000844 free_energy=-80.24451595 stress="-0.02161694760138645 0.023689437454809725 0.01142983212478543 0.023689437454809725 -0.03097427268987397 -0.0016955222943170786 0.01142983212478543 -0.0016955222943170786 -0.010557367134438715" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.94514000       1.16626000       1.33925000       1.34650218       0.94273751      -0.13677623
Cr       1.08160000       3.95639000       2.02259000      -0.73155692       1.91795484       0.10524386
Cr       2.57023000       1.61184000       2.85307000      -0.12823537      -1.51189168       0.91956648
O        5.57541000       4.60693000       0.56879000       0.23149956      -2.50545174      -0.77050424
O        1.84363000       0.73943000       1.32335000      -0.06053128      -1.85159922      -1.55059050
O        7.36964000       2.05162000       1.84417000      -2.26886839       0.78320034      -0.87516892
O        2.68326000       3.03312000       1.53871000       3.07473817       1.19362382       0.52076864
O        8.69748000      -0.36021000       2.53178000       0.14672198      -0.18417000       0.60299648
O        4.40097000       0.88459000       2.66724000       0.04251309       0.65225694       0.27959289
O        0.56890000       2.86030000       0.07843000      -0.95345105      -1.47687791       0.01357031
Zn       5.64049000       1.16516000       1.16969000      -0.18729500       1.35444798       0.16245987
Zn       4.49256000       3.71233000       1.92753000       0.09372179       0.73348191       0.67701937
Zn       7.40210000       3.67928000       0.49668000      -0.60575876      -0.04771278       0.05182202
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.68219108 magmom=9.9999155 free_energy=-80.68219108 stress="-0.033880752624448736 0.0007032466804049374 -0.00018531674732074583 0.0007032466804049374 -0.0072591306345443345 0.020708445710207184 -0.00018531674732074583 0.020708445710207184 -0.012202826371438213" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.00226000       1.26707000       1.39622000      -1.84696929      -0.01729049      -1.10057015
Cr       1.07607000       3.99509000       1.95714000      -0.59020422       0.09091997       0.57689049
Cr       2.61570000       1.52803000       2.87279000      -0.95359459      -0.08088615       0.15870062
O        5.46483000       4.39647000       0.47386000       1.10920439       0.61682443       2.30884059
O        1.80709000       0.55013000       1.11461000       0.88166305       0.81782685       0.09754964
O        7.21954000       2.06613000       1.67171000       1.11873103       0.93370809      -0.05855108
O        2.78523000       3.02883000       1.63161000       0.67785604       0.28895968      -0.62538174
O        8.52650000      -0.34897000       2.36674000       1.21758985      -0.26078101       0.44260632
O        4.39918000       1.06554000       2.62950000       0.97922579      -0.67080167       0.96285928
O        0.65802000       2.31714000       2.97798000      -0.44593869      -1.20045334       0.56400665
Zn       5.65788000       1.15856000       1.23142000      -0.64012220      -0.56113742      -1.43548800
Zn       4.53874000       3.70344000       2.06264000      -1.42001171      -0.05862367      -1.67831271
Zn       7.31786000       3.69949000       0.45413000      -0.08742947       0.10173474      -0.21314992
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.21409202 magmom=9.9996991 free_energy=-80.21409202 stress="-0.04466510076415166 -0.00449227667322107 0.010369483878565407 -0.00449227667322107 -0.01742594094654761 0.03202835487287121 0.010369483878565407 0.03202835487287121 -0.0295627182828007" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.00949000       1.35660000       1.39969000      -1.38540550      -2.07531705      -2.33964038
Cr       1.03519000       4.03830000       1.92696000       1.02622157      -1.86096618       0.91528795
Cr       2.63247000       1.44013000       2.89739000       0.04344299       1.59313926      -0.51323869
O        5.50466000       4.27389000       0.71032000      -0.53266707       2.12747343      -0.71400773
O        1.88327000       0.42490000       0.93367000       0.01896401       1.70659072       0.73977866
O        7.25231000       2.21043000       1.49315000       0.41994547      -1.26151542       1.03358938
O        2.88613000       3.05550000       1.62908000      -1.81212065      -0.87647092      -0.22907544
O        8.29185000       4.80279000       2.25286000      -0.53997446       0.19904163       0.71886932
O        4.49124000       1.14928000       2.79059000       0.98839467      -0.81441978      -0.09891028
O        0.63059000       2.16738000       2.96095000       0.90610195       0.87863297       0.88307781
Zn       5.64884000       1.13704000       1.22895000      -0.11969255      -0.17452108      -0.40642479
Zn       4.54130000       3.70116000       2.15117000      -0.57445490      -0.41715357       1.27778478
Zn       7.24021000       3.73012000       0.39530000       1.56124445       0.97548600      -1.26709058
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.92145582 magmom=9.9885568 free_energy=-79.9227796 stress="-0.04781639820817438 0.033712421576236745 0.015169993310640124 0.033712421576236745 -0.04948428821187802 0.027237724095742846 0.015169993310640124 0.027237724095742846 -0.014988539614321155" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.96666000       1.33579000       1.30192000       2.79119758      -1.84037469      -0.70028782
Cr       1.05951000       3.99125000       1.94983000       0.57365921      -0.39200879       0.28495528
Cr       2.66416000       1.45675000       2.89256000      -0.69531873       0.11854184      -0.63912776
O        5.51945000       4.52510000       0.87423000      -0.01291753      -2.50378529      -0.99943945
O        1.90457000       0.49634000       0.92613000       0.02467224      -0.46623027       1.22086951
O        7.37414000       2.18455000       1.51461000      -2.74433287       1.09502950       0.37911504
O        2.63046000       2.93691000       1.59689000       3.65414120       0.87084878       0.23655647
O        8.40344000       4.79722000       2.23626000      -2.15786422       0.30343326       1.21590750
O        4.63144000       1.11360000       2.88502000      -1.65904752       0.98963696      -1.57460836
O        0.64931000       2.67655000       0.01752000      -0.93083521       0.27725523      -0.89713088
Zn       5.63912000       1.10831000       1.21447000       1.32997220       2.15022899       1.65417451
Zn       4.50072000       3.67635000       2.27825000      -0.92799154      -0.56098810       0.09552228
Zn       7.23798000       3.79848000       0.28232000       0.75466520      -0.04158743      -0.27650632
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.85558542 magmom=9.9996855 free_energy=-80.85558542 stress="-0.03396285908405636 -0.011885049802119794 0.007420562749232697 -0.011885049802119794 -0.010534121114295567 0.009954452014183329 0.007420562749232697 0.009954452014183329 0.002406637489239289" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.04923000       1.20227000       1.14273000      -0.44477901       0.80787751       0.73900205
Cr       1.11955000       3.91750000       1.99026000      -0.28733822       0.36212893       0.11842673
Cr       2.66482000       1.49860000       2.86147000      -2.10886377      -0.74227088       0.27944012
O        5.50714000       4.42448000       0.82537000      -0.39198201       0.29923281       0.47254875
O        1.88223000       0.46643000       1.13164000       0.36828831       1.22976614      -0.29040512
O        7.19197000       2.23256000       1.58679000       1.70395744      -0.14359374      -1.11372466
O        2.87586000       2.98373000       1.62027000      -0.85502450       0.56287491      -0.65676666
O        8.66136000      -0.32821000       2.39025000       0.82779452       0.59235531       0.35737626
O        4.45735000       1.23146000       2.73032000       2.00442457      -0.85899151       0.60341527
O        0.72238000       2.24268000       2.98549000      -0.73314152      -1.27367980      -0.10227939
Zn       5.68499000       1.17103000       1.26049000      -0.66084438      -0.23495238      -0.85470069
Zn       4.41258000       3.61910000       2.42187000       1.27565262       0.47010991      -0.30992528
Zn       7.27348000       3.86447000       0.15119000      -0.69814404      -1.07085722       0.75759262
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.71377447 magmom=10.0004065 free_energy=-80.71377447 stress="-0.026887973329987568 -0.007491780577853256 -0.0030047444067659687 -0.007491780577853256 -0.0008467579306722087 -0.02619252549637504 -0.0030047444067659687 -0.02619252549637504 -0.030970169902506672" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.04352000       1.14400000       1.07787000       0.11982009       2.82812854       3.24212314
Cr       1.15554000       3.88056000       2.02486000      -1.03851437       1.38012060       0.01891598
Cr       2.58922000       1.50415000       2.84112000       0.12854870       0.01720896       0.46719410
O        5.47444000       4.32524000       0.87712000       0.90202272       1.05167871       1.02177792
O        1.89247000       0.55161000       1.28674000       0.43124497      -0.06460288      -1.58781587
O        7.32802000       2.25073000       1.44152000       0.16818258      -0.25113244      -0.68980203
O        2.85605000       3.08970000       1.53501000      -0.06304562      -0.58775766       0.19867169
O        8.75000000      -0.22066000       2.53092000      -0.41349729      -2.10805834      -1.64697815
O        4.48474000       1.21831000       2.71160000       0.38354107      -0.43986144       0.82775870
O        0.62189000       2.17371000       2.91035000       0.31399321      -0.51004069       0.02599029
Zn       5.70263000       1.23140000       1.26563000      -0.33883707      -0.46577986      -1.00469056
Zn       4.39435000       3.59198000       2.52875000       0.13290247       0.13509898      -1.17965330
Zn       7.27428000       3.86936000       0.07375000      -0.72636147      -0.98500247       0.30650809
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.51193132 magmom=9.9999823 free_energy=-80.51193132 stress="-0.04383979446968098 0.030615758714234265 0.014253147688921764 0.030615758714234265 -0.010103341017370064 -0.024667048231091004 0.014253147688921764 -0.024667048231091004 -0.000847455356901935" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.03030000       1.21181000       1.17608000       1.56522870      -1.58363050      -0.55662849
Cr       1.12908000       3.93334000       2.05580000      -0.53394407       0.74431064       0.00146841
Cr       2.52775000       1.50115000       2.83609000       1.36782872      -0.29752322      -0.24519832
O        5.58501000       4.43933000       1.11772000      -0.35880658      -0.61993175      -0.72364425
O        1.96209000       0.59589000       1.19080000      -0.09885021      -0.91796752      -0.67261041
O        7.48621000       2.23395000       1.16321000      -3.07235147       0.55532465       0.91714255
O        2.68301000       3.05788000       1.47380000       2.85572107      -0.13849649       0.85023486
O        8.86181000      -0.38738000       2.44601000      -1.70973825       0.70767423       0.76118193
O        4.55514000       1.12669000       2.85405000      -0.75709477       0.81542831      -0.91824063
O        0.62450000       2.06656000       2.81676000       0.33243389       0.83211246       0.49051843
Zn       5.70094000       1.25953000       1.21930000       0.38846631      -0.25009295       0.57647802
Zn       4.40841000       3.58268000       2.58769000       0.30303069       0.14595228      -0.27455229
Zn       7.23563000       3.81960000       0.01894000      -0.28192404       0.00683986      -0.20614983
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.18696746 magmom=9.9999371 free_energy=-80.18696746 stress="-0.041504501287003184 -0.004250407140880432 0.00793417910670339 -0.004250407140880432 -0.007433369458389241 0.004773163395794322 0.00793417910670339 0.004773163395794322 0.023404766205661016" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.03232000       1.23235000       1.26864000      -1.70963263      -1.02755966      -2.34762304
Cr       1.08175000       4.03425000       2.08380000       2.04313756      -1.83452526      -0.42154188
Cr       2.57538000       1.48551000       2.81916000       1.32927994       0.20343672      -0.02413757
O        5.64719000       4.46380000       1.25046000      -0.70694397      -0.46977247      -1.07701451
O        1.98700000       0.44403000       0.97806000      -0.67981562       0.88619510       1.04029163
O        7.25176000       2.21373000       1.06037000       2.27974048      -0.02165518       1.15663113
O        2.88956000       3.01034000       1.61542000      -1.03057450       0.82527078      -0.23682085
O        8.38445000       4.72655000       2.43078000      -0.50052000       1.97374932       0.63385851
O        4.43680000       1.19552000       2.84287000       1.63036885      -0.13363775      -0.66602183
O        0.72339000       2.13271000       2.79275000      -0.81403148       0.07985058       1.35577990
Zn       5.70582000       1.26790000       1.18900000      -2.00980124      -1.34130925       0.45781188
Zn       4.44290000       3.57965000       2.63379000       0.81974491       0.25598448       0.35615662
Zn       7.25189000       3.25574000       2.96527000      -0.65095233       0.60397259      -0.22737003
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.38063124 magmom=10.0005056 free_energy=-80.38063921 stress="-0.034412339485062594 0.0015340403786273998 0.00897358048004791 0.0015340403786273998 0.0041747358893929 0.013069590629492726 0.00897358048004791 0.013069590629492726 -0.012505763927572099" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.00268000       1.20685000       1.24303000      -0.14523147       1.30695391      -1.05302082
Cr       1.13634000       4.04729000       2.10630000      -0.38116556      -1.31730340       0.40742731
Cr       2.71465000       1.49089000       2.79835000      -2.21872584       0.29131320       0.76661010
O        5.57085000       4.37525000       1.14344000       0.68951501       0.14457191      -0.05620617
O        1.84378000       0.35086000       0.89609000       0.66937131       1.27193847       0.06949405
O        7.36903000       2.15835000       1.22704000      -1.08238515       0.65680731       0.20608600
O        2.89812000       3.13128000       1.79052000       0.08242018       0.63756842      -0.74601927
O        8.62767000      -0.17241000       2.51307000       0.54806249      -1.64133308       0.52957554
O        4.57268000       1.28197000       2.65964000       0.81147742      -0.33369543       1.63274727
O        0.73358000       2.26227000       2.96515000       0.02041369      -0.99793560      -0.01052013
Zn       5.62619000       1.20872000       1.17897000       1.20290044      -0.23352943      -1.44886024
Zn       4.52985000       3.59045000       2.71115000      -1.06572963      -0.22836308      -0.79055437
Zn       7.13124000       3.21593000       2.85988000       0.86907712       0.44300680       0.49324073
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.71074582 magmom=9.9995715 free_energy=-79.71074605 stress="-0.053945742309511054 0.023707711133017177 -0.01742117018039064 0.023707711133017177 -0.006396947906331602 -0.013566556088645682 -0.01742117018039064 -0.013566556088645682 -0.053833589849122336" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.04967000       1.23623000       1.16896000       1.13736631       0.48455578       1.50325217
Cr       1.16997000       3.99582000       2.15633000      -1.83174510       1.02805880       0.19507309
Cr       2.74685000       1.53326000       2.81699000      -1.01250404      -0.08695019       0.56253817
O        5.65241000       4.33101000       1.09110000       0.41373342       0.59145910       0.92969841
O        1.78087000       0.41992000       0.85359000       0.88444743      -0.70618160       0.17430365
O        7.40268000       2.18791000       1.39518000      -1.39724580      -0.70224689      -1.98058586
O        2.86868000       3.29890000       1.85120000       1.78611580      -0.40540933      -0.32583262
O        8.66897000      -0.12574000       2.61765000      -0.26809549      -2.11249547      -1.73937324
O        4.75827000       1.33851000       2.78698000      -1.65689438       0.97103413      -1.25779285
O        0.69683000       2.76425000       0.09129000       0.31249489       0.43513058      -0.31734422
Zn       5.59667000       1.12182000       1.10281000       2.27646147      -0.54648657       1.31272454
Zn       4.55490000       3.59035000       2.73562000      -1.73714703      -0.40823349      -1.25216527
Zn       7.05130000       3.20819000       2.79061000       1.09301251       1.45776515       2.19550404
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.54942364 magmom=9.9978252 free_energy=-79.55321905 stress="-0.07892359216105721 0.01351081244038585 -0.009535775495445303 0.01351081244038585 -0.001870556067971804 0.003783678472959528 -0.009535775495445303 0.003783678472959528 0.03162562714508935" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.05343000       1.27365000       1.14186000       0.39206629      -1.46573130       0.13294341
Cr       1.11809000       4.00017000       2.21930000       1.11141130       0.67328618      -0.92590078
Cr       2.69879000       1.59195000       2.87462000      -0.63342381      -0.30641168       0.11151673
O        5.83568000       4.41060000       1.27403000      -1.27201525      -0.62101467      -0.11365962
O        1.89470000       0.44710000       0.87652000      -0.30829101       0.11552881       0.99658316
O        7.21507000       2.09087000       1.20490000       1.23916882       1.08540751       0.17377759
O        2.96568000       3.30096000       1.81366000      -2.13131504      -0.17963932      -0.98576696
O        8.75128000      -0.40137000       2.49207000      -0.30186421       1.03804788       0.17589490
O        4.55599000       1.54654000       2.85472000       2.89808578      -1.55285440      -0.46081910
O        0.83478000       2.77259000       0.14935000      -2.27638182       0.05232010      -0.17607375
Zn       5.68475000       1.01458000       1.04554000      -1.46412661       1.28757133       0.34733600
Zn       4.50437000       3.57128000       2.69534000       1.55519477       0.23953670       0.93508490
Zn       7.04130000       3.26624000       2.81914000       1.19149080      -0.36604715      -0.21091648
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.50808474 magmom=9.9233364 free_energy=-79.51329995 stress="-0.0609659989428801 0.01947682594096183 0.017192201597752838 0.01947682594096183 0.004079112249644931 0.006564290374396157 0.017192201597752838 0.006564290374396157 0.038467572101523954" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.04911000       1.22706000       1.11956000       0.34377403      -0.51349883       0.28013600
Cr       1.11878000       4.04733000       2.24216000       0.94187468      -0.30913428      -0.75808814
Cr       2.62295000       1.64810000       2.95470000      -0.01375463      -0.84290856      -0.67441017
O        5.77000000       4.35820000       1.46348000      -0.34698643      -0.24819419      -0.63544650
O        1.95793000       0.49688000       1.04625000      -0.12806140       0.75465847       0.41251199
O        7.30363000       2.13185000       0.96636000      -0.60414893       0.40001133       0.61016161
O        2.69231000       3.18169000       1.63067000       2.87598787      -0.22971196       0.84129616
O        8.45427000       4.70533000       2.37690000      -2.24854104       2.02792486       0.90558775
O        4.64320000       1.52132000       2.76887000      -0.01677587      -0.49076730      -0.13653694
O        0.66137000       2.80780000       0.14889000      -0.36176469      -0.67352742      -0.76634609
Zn       5.72467000       0.96793000       1.01851000      -0.61589846       2.04039935       0.36417824
Zn       4.51177000       3.55786000       2.68799000      -0.82048987      -1.00831613      -0.14144313
Zn       7.10032000       3.31711000       2.85616000       0.99478476      -0.90693534      -0.30160078
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.62918674 magmom=9.9999115 free_energy=-79.62918794 stress="-0.01276743166417324 -0.008472116858890568 0.03138536164938652 -0.008472116858890568 -0.010514885326180888 -0.0035927264917433505 0.03138536164938652 -0.0035927264917433505 -0.000372063099823757" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.05233000       1.16340000       1.10082000      -0.11926732       2.83879020       0.47604425
Cr       1.16109000       4.08211000       2.21364000      -0.99537492      -0.49791605      -0.35160592
Cr       2.54745000       1.66054000       2.99801000      -0.02362289      -2.12457442      -1.30136385
O        5.66089000       4.24483000       1.49118000       0.43957395       1.14970363      -1.72887384
O        1.94890000       0.64377000       1.30089000       0.26098630       0.08003835      -0.52633595
O        7.40512000       2.22889000       0.88633000      -1.88342597      -0.82970981       1.57490895
O        2.75441000       3.04574000       1.64632000       1.24923781       1.84267970       1.05719745
O        8.69126000      -0.20452000       2.41259000       0.12659938      -1.86424069       0.79617334
O        4.71668000       1.36939000       2.65442000      -1.46051025       0.48314139       0.64106246
O        0.54844000       2.26256000       2.99621000       1.88108176      -0.24992245      -0.74157035
Zn       5.72267000       1.02356000       1.00831000       0.50359932       0.72352316       0.24679606
Zn       4.48044000       3.48823000       2.68902000      -0.26381877      -1.29221440       0.68458114
Zn       7.21427000       3.32559000       2.87441000       0.28494159      -0.25929863      -0.82701374
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.23786008 magmom=9.9953772 free_energy=-80.23786008 stress="-0.04228755441841983 -0.006709575804840006 -1.534647908401186e-05 -0.006709575804840006 -0.03107099914186939 -0.03741187590171582 -1.534647908401186e-05 -0.03741187590171582 -0.0009562100333451577" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.96392000       1.25973000       1.13429000       0.48898516       0.97986709       1.14275502
Cr       1.15585000       4.08655000       2.15073000      -0.39690682       0.01481438      -0.02956573
Cr       2.50756000       1.58293000       2.97765000       2.35812995       0.69016372       0.89346336
O        5.63594000       4.33711000       1.17084000      -0.16924198      -0.06930333      -0.67847760
O        1.93231000       0.71103000       1.43106000      -0.12579225      -1.21966486      -2.71774238
O        7.27654000       2.16436000       1.11662000       0.67031965       1.12674794       0.44790965
O        2.88385000       3.18729000       1.83470000      -1.76032151      -0.12126019      -1.47338911
O        8.68032000      -0.18369000       2.54459000       0.36936981      -1.24724686      -1.07692350
O        4.48980000       1.29632000       2.66588000       0.36538563      -0.27041700       0.54834271
O        0.67456000       2.22715000       2.70104000      -1.64993778       0.34932834       2.00995427
Zn       5.72825000       1.11568000       1.01351000      -1.63143315      -0.53633913       0.13651865
Zn       4.45349000       3.36214000       2.73103000       2.51103931       0.71066596       0.63735907
Zn       7.33279000       3.31308000       2.85762000      -1.02959601      -0.40735606       0.15979560
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.28970928 magmom=9.9997694 free_energy=-80.28970928 stress="-0.07634194140152067 0.0018721619458548027 0.0027243732390880237 0.0018721619458548027 -0.027903381611995622 -0.02729544935449354 0.0027243732390880237 -0.02729544935449354 -0.007938236206223888" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.96014000       1.36640000       1.19649000       0.97122153      -2.05794835      -0.56318666
Cr       1.12312000       4.08750000       2.10265000      -0.73324372       0.29491803       0.37936710
Cr       2.56030000       1.54531000       2.97180000      -1.53387563       0.90581079      -0.61858921
O        5.63689000       4.43476000       0.85619000       1.24198112       0.53574848       1.29424289
O        1.90695000       0.60576000       1.20323000       0.05763476       1.05823874      -0.10928253
O        7.26725000       2.22229000       1.35172000      -0.79456370      -0.54562751      -1.35295400
O        2.76096000       3.26221000       1.78442000       2.53997070      -1.88845924      -0.70110839
O        8.79103000      -0.30826000       2.50633000      -0.78836731       1.68634803       0.17981074
O        4.38006000       1.22236000       2.76685000       2.11464636       0.02155867      -0.42048185
O        0.59819000       2.26451000       2.76650000      -0.29775497      -0.43842162       1.61046774
Zn       5.67405000       1.16433000       1.02442000      -0.52008256      -0.42585375       0.37438045
Zn       4.50519000       3.28925000       2.76947000      -1.50762375       0.08994633      -1.76191311
Zn       7.37914000       3.29047000       2.85784000      -0.74994283       0.76374137       1.68924683
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.54577513 magmom=10.000307 free_energy=-80.54577513 stress="-0.026191962424870756 -0.0005639475063297591 0.004634066552720478 -0.0005639475063297591 -0.036242008612637475 0.016241285812176546 0.004634066552720478 0.016241285812176546 -0.009910741127948434" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.05385000       1.33581000       1.22053000      -0.72783328      -0.55656578       0.01911139
Cr       1.08423000       4.09773000       2.08443000       1.05599240      -0.73019735      -0.18452725
Cr       2.56466000       1.56181000       2.92801000      -0.12100088      -0.10092411      -0.94239381
O        5.78741000       4.55134000       0.80652000      -1.47975499      -0.93970797       0.10863841
O        1.86762000       0.60799000       1.01143000       0.38652437       0.04862610       1.38497175
O        7.23330000       2.18748000       1.30884000       0.28087844       0.38117292       0.12764697
O        2.88596000       3.06343000       1.64233000      -0.53580569       0.70855839       0.01935335
O        8.83670000      -0.14607000       2.47839000      -1.10779651      -0.66962852       0.72835426
O        4.51702000       1.20353000       2.74885000      -1.17029183       0.50403859      -0.84904119
O        0.41426000       2.79839000       0.01643000       1.38825001       0.76460413      -1.13395081
Zn       5.60742000       1.17546000       1.05868000       0.79710979      -0.46909778       0.80240880
Zn       4.50525000       3.24956000       2.73293000       1.12782439       1.11355365      -0.04745129
Zn       7.37666000       3.29988000       2.93027000       0.10590378      -0.05443226      -0.03312058
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.40281133 magmom=9.9999484 free_energy=-80.4028114 stress="-0.03630988182872878 0.003698714700406144 0.0077403161105969375 0.003698714700406144 -0.033189147856525755 0.0068366874836375095 0.0077403161105969375 0.0068366874836375095 -0.016645014546950505" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.06096000       1.27709000       1.25240000       0.54246675       1.57871817      -0.29136895
Cr       1.09888000       4.08283000       2.06214000       0.70274110      -0.19632664      -0.30745009
Cr       2.56499000       1.57836000       2.81460000      -1.28626035      -0.86659975      -0.02502841
O        5.66926000       4.49505000       0.82375000      -0.27893121      -0.17330346       0.68580575
O        1.85032000       0.58407000       1.06636000       0.51093401       0.88600858       0.41938875
O        7.29495000       2.17653000       1.23718000      -0.93504857       0.80342523       0.77195644
O        2.88060000       2.98349000       1.51308000       0.10136657       1.90851441       0.59815675
O        8.76311000      -0.09703000       2.56822000      -0.44848916      -1.67415260       0.14391672
O        4.43933000       1.27603000       2.59111000       0.74457003      -0.80360866       1.37750418
O        0.60185000       2.97781000       0.10616000      -0.50872161      -1.77109057      -0.49654143
Zn       5.57201000       1.16043000       1.13191000       0.96300695      -0.08834485      -1.31686568
Zn       4.54477000       3.26677000       2.67134000      -0.37785327       0.73542664      -1.07860839
Zn       7.37679000       3.31129000       3.02736000       0.27021876      -0.33866649      -0.48086564
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.57573877 magmom=9.9995745 free_energy=-79.57608494 stress="-0.058640266822198285 0.011735033607350965 -0.007351864193423637 0.011735033607350965 -0.03236511487984883 -0.012355473992696025 -0.007351864193423637 -0.012355473992696025 -0.03553382233949522" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.96867000       1.27258000       1.29144000       0.15103561       0.38039982       0.48961641
Cr       1.16286000       4.04616000       2.00381000      -0.99524523       0.77667962       0.03142217
Cr       2.52024000       1.57547000       2.65075000       1.81389865       2.08273613       3.35303717
O        5.40151000       4.35452000       1.06347000       1.22992679       0.45643518      -0.43599742
O        1.87055000       0.63480000       1.25086000      -1.03137707      -0.31731918      -2.99226893
O        7.29090000       2.29663000       1.33056000      -0.68812727      -0.85219357       0.44615002
O        2.78461000       3.24454000       1.49046000       2.00378398      -1.38587429       0.26358179
O        8.69455000      -0.35104000       2.69309000       0.96798457       1.49006833      -1.11805212
O        4.38627000       1.23449000       2.65568000       1.45053409       0.02726334       0.64946907
O        0.82994000       3.02733000       0.09744000      -3.13449675      -2.07407132       0.29935908
Zn       5.57855000       1.12751000       1.17124000       0.33908861      -0.04445424      -0.81942215
Zn       4.58541000       3.34356000       2.50591000      -0.94877828       0.09822573      -0.38384086
Zn       7.29849000       3.80565000       0.12346000      -1.15822770      -0.63789555       0.21694577
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.44569276 magmom=9.9994128 free_energy=-80.44569276 stress="-0.0470486952945057 0.0202027931626151 -0.00631159775939729 0.0202027931626151 -0.013514822391546409 0.004534878224831478 -0.00631159775939729 0.004534878224831478 0.008216407198244395" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.94928000       1.26758000       1.32864000      -0.01882260       0.09556049       0.07217412
Cr       1.18560000       4.03677000       1.94192000      -1.74599535       0.83048049       1.02534147
Cr       2.55667000       1.65516000       2.62937000       0.41534736      -0.77084993       2.08394716
O        5.47684000       4.41047000       1.12797000       1.33680284      -0.05614273      -2.33242077
O        1.76138000       0.67847000       1.10079000       1.48944341       0.24575225      -0.09501215
O        7.20206000       2.24640000       1.52290000       0.32840547      -0.55004440       0.00174799
O        2.88073000       3.30145000       1.55597000      -0.33306699      -1.51108167      -0.99637099
O        8.82777000      -0.34554000       2.65152000      -0.95960459       0.46759277      -0.22621125
O        4.48997000       1.21776000       2.85304000      -0.51335667       0.94488748      -1.09489686
O        0.59962000       2.77908000       0.07596000      -0.58633606      -0.00698091      -1.11670074
Zn       5.61157000       1.09080000       1.17027000       0.10695345       0.55004180       0.50863607
Zn       4.56449000       3.40170000       2.34220000       0.84493440      -0.45251285       2.18786355
Zn       7.25963000       3.76977000       0.24975000      -0.36470468       0.21329724      -0.01809761
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.59431677 magmom=10.0005272 free_energy=-80.59431677 stress="-0.044061461734943325 0.026757818247649716 -0.005102438834688556 0.026757818247649716 -0.031146579111285957 -0.011336098738559251 -0.005102438834688556 -0.011336098738559251 0.008119337962567778" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.93339000       1.25993000       1.34570000       0.53038911      -0.22240214      -1.54614091
Cr       1.12803000       4.07642000       1.93686000      -0.52773247      -0.08892857       0.61076573
Cr       2.61222000       1.67925000       2.72538000      -2.31607720      -2.02875178       0.91174599
O        5.66731000       4.47746000       0.77070000      -3.07211073       0.09143485       0.70023308
O        1.85402000       0.66950000       0.99127000       0.94389992       0.44284619       0.86572858
O        7.20256000       2.10287000       1.66743000      -0.28872813       0.58930876      -0.33380431
O        2.81763000       3.14341000       1.49033000       0.48930142       0.78756471      -0.27795453
O        8.85241000      -0.26154000       2.54986000      -1.47237930      -1.04692500       0.44409739
O        4.48551000       1.36180000       2.83265000       1.00959003      -0.17598847      -0.66961423
O        0.44412000       2.15978000       2.93754000       1.52653211       1.70288465       0.37651112
Zn       5.63929000       1.09046000       1.18591000      -0.34826841       0.59720853       0.10673389
Zn       4.57878000       3.42279000       2.31669000       0.73104027       0.49913944      -0.37163319
Zn       7.23259000       3.73596000       0.33726000       2.79454339      -1.14739116      -0.81666861
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.9565101 magmom=9.9992543 free_energy=-80.9565101 stress="-0.004544049011503339 -0.0029852377683627727 -0.01055578373223008 -0.0029852377683627727 -0.02184075655312421 -0.027343835755214634 -0.01055578373223008 -0.027343835755214634 -0.014330284421786018" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.94526000       1.24743000       1.29269000       0.47441677       0.42502604      -0.64390979
Cr       1.06473000       4.11197000       1.96722000       0.75261877      -0.94718801       0.06254668
Cr       2.56612000       1.60772000       2.83464000       0.14436537       0.53690637      -0.90131026
O        5.43987000       4.48875000       0.67560000       1.66534739      -0.02130303       2.04722172
O        2.03066000       0.65591000       1.10128000      -1.16856697       0.00008138       0.22933499
O        7.23514000       2.08450000       1.69037000       0.06538034       0.61923466      -0.67704511
O        2.72151000       3.13765000       1.45146000       0.85401205       0.35606530       1.14322024
O        8.70172000      -0.33180000       2.49875000      -0.36222069       0.58100049       0.46362425
O        4.54098000       1.45685000       2.70020000      -0.34569854      -0.41696420       0.86762757
O        0.51611000       2.32419000       2.83655000       0.31417522      -1.06959403       0.77925356
Zn       5.64136000       1.12076000       1.19903000      -0.39631880       0.08677485      -0.96336701
Zn       4.61018000       3.45452000       2.26975000      -1.73172881      -0.31942773      -2.41006087
Zn       7.31034000       3.67265000       0.37208000      -0.26578209       0.16938791       0.00286402
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.76600019 magmom=9.9998332 free_energy=-80.76600019 stress="-0.02316486551368357 0.003129669747331767 0.02165474319096992 0.003129669747331767 -0.03077796902652195 0.01051164781794824 0.02165474319096992 0.01051164781794824 -0.0034650554364149665" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.97311000       1.25239000       1.20839000       0.52106298       0.21782771       0.48042429
Cr       1.03877000       4.08636000       2.00682000       0.00766216      -0.37542724       0.28422552
Cr       2.53019000       1.57209000       2.90448000       1.09727191       1.61999819       0.32821657
O        5.45893000       4.47044000       0.90498000       1.31812887       0.23673418      -1.98026159
O        1.96904000       0.63120000       1.28137000      -0.70310052       0.49849700      -1.26939481
O        7.31738000       2.16483000       1.56897000      -0.64320303      -0.57873152       0.49431222
O        2.70175000       3.19318000       1.63268000       0.70230826      -0.93642578      -0.26494231
O        8.59719000      -0.30064000       2.49558000       0.57894991       0.32118500       0.30558299
O        4.49249000       1.46746000       2.74384000       0.55808380      -0.27550890       0.39434456
O        0.68891000       2.34176000       2.86554000      -1.79876492      -1.91046497       0.83599259
Zn       5.62259000       1.16205000       1.16260000      -0.27904926       0.03332050      -0.38559464
Zn       4.56542000       3.47437000       2.12624000      -0.40856804      -0.55244970       1.72949225
Zn       7.39123000       3.61903000       0.40019000      -0.95078212       1.70144552      -0.95239764
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.02813284 magmom=10.0007589 free_energy=-80.02813284 stress="-0.08269679837410346 0.023177202661625557 0.01773556765284189 0.023177202661625557 -0.04478057579205939 0.026103594477066533 0.01773556765284189 0.026103594477066533 -0.011187376645809563" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.03556000       1.25110000       1.13828000      -1.80591124      -1.40985705       2.73330909
Cr       1.01636000       4.01098000       2.07778000      -0.95560749       0.49536330       0.71590642
Cr       2.55186000       1.62527000       2.99695000      -1.11058930      -1.67505601       0.81261006
O        5.74202000       4.45937000       0.83964000      -2.18529134       0.34072514      -0.18308157
O        1.75767000       0.64326000       1.31981000       2.89495656      -0.30168234      -0.72005746
O        7.32620000       2.11401000       1.51125000      -0.96390535       0.16031282       0.58119931
O        2.69389000       3.10857000       1.84366000       0.46013754       0.51090683      -1.49882908
O        8.69552000      -0.19517000       2.53019000      -0.27395023      -1.79169409      -0.09378476
O        4.45437000       1.42571000       2.90884000       0.42909509       0.17994770      -1.22450694
O        0.53160000       2.59339000       0.00863000       0.25871303       2.99316209      -1.37655393
Zn       5.59359000       1.21114000       1.08884000       1.27769473      -1.15619925       0.78546407
Zn       4.49882000       3.48260000       2.01683000       2.42564657       0.86488440       0.53301910
Zn       7.44182000       3.65153000       0.37993000      -0.45098856       0.78918645      -1.06469431
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.33346276 magmom=9.999307 free_energy=-80.33346276 stress="-0.05957911563603813 0.018074454060839084 0.014189173256471975 0.018074454060839084 -0.0321159799749838 0.0029159040578605354 0.014189173256471975 0.0029159040578605354 0.005740191000545151" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.96105000       1.19454000       1.24050000       0.43960884       0.41187434       1.30220826
Cr       0.96304000       3.94968000       2.21055000       3.76219443       0.61932385      -1.15848062
Cr       2.45261000       2.11904000       0.13238000      -0.18667023      -0.97262751      -1.45222716
O        5.67827000       4.53948000       0.61820000      -1.18647749      -0.75157846      -0.15262052
O        1.92464000       0.56198000       1.24373000      -0.55409916       0.17904154       0.65700438
O        7.22333000       2.01700000       1.59599000       0.73853650       1.21109005      -0.02565895
O        2.66140000       3.07555000       1.83933000       0.96250825       0.44146148      -0.26381571
O        8.83808000      -0.34407000       2.58005000      -3.22004834       1.63174707       0.28491658
O        4.43378000       1.42530000       2.84835000       0.42103670       0.18842371      -0.56952757
O        0.50889000       2.23536000       3.01556000      -0.39790968      -1.45039567       0.48884419
Zn       5.61832000       1.20768000       1.03447000      -0.28701645      -0.48605152       0.35146993
Zn       4.53854000       3.53263000       1.92485000       1.07928546       0.31308097       0.47997134
Zn       7.47333000       3.74915000       0.28440000      -1.57094882      -1.33538986       0.05791586
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.9843234 magmom=9.999016 free_energy=-79.9843234 stress="-0.010269920735570379 -0.012262563337236784 -0.004388182250774234 -0.012262563337236784 -0.03948780276072794 -0.0008141357532409201 -0.004388182250774234 -0.0008141357532409201 -0.02531479239769968" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.90063000       1.12694000       1.42552000       1.05456342       2.31427802      -0.96418222
Cr       1.06314000       3.95804000       2.29926000       0.57413004       1.61031148      -0.57920979
Cr       2.44754000       2.04607000       0.21315000       0.79756507       0.37438900      -2.82103655
O        5.36791000       4.52979000       0.39066000       2.04492695       0.52352544       1.32716693
O        2.03807000       0.46953000       1.26778000      -1.58292031       0.51199786       0.89401107
O        7.24833000       2.11020000       1.65303000      -0.86925967       0.08439981      -1.03313963
O        2.68783000       3.12261000       1.77434000       0.71929806      -0.58518634       0.63337333
O        8.66997000      -0.29874000       2.62699000       0.13553371      -0.08599711       0.88706622
O        4.41074000       1.47330000       2.66466000       1.12752990      -0.50721106       0.57835864
O        0.41194000       2.27661000       3.00926000       0.33132209      -2.07162318       0.99818141
Zn       5.64354000       1.17692000       1.00345000      -0.90052461       0.50979802      -0.04135572
Zn       4.63518000       3.59647000       1.85365000      -1.76070492      -1.18852683      -0.70168386
Zn       7.43004000       3.77894000       0.19148000      -1.67145973      -1.49015510       0.82245017
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.90549638 magmom=10.0000132 free_energy=-80.90549638 stress="-0.006132005362239275 0.00017802665217869594 0.0016395623215924536 0.00017802665217869594 -0.039954962517201154 -0.009782287118990771 0.0016395623215924536 -0.009782287118990771 -0.019821634929451593" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.89574000       1.18569000       1.52444000       0.16416387       0.53458032      -1.23907103
Cr       1.18771000       4.02982000       2.33549000      -2.23830107      -0.92720192       1.04804879
Cr       2.49532000       2.00757000       0.13305000      -0.40884417       0.46566904      -1.12490496
O        5.45886000       4.57091000       0.40834000       0.36929591      -0.44028507      -0.17118082
O        1.85378000       0.49768000       1.40972000       0.52714241       1.40448218      -0.45738557
O        7.19495000       2.19845000       1.51109000      -0.20440414       0.14316127      -0.13477869
O        2.73025000       3.06091000       1.82990000       0.96569360      -0.57234607      -0.28933475
O        8.59781000      -0.23873000       2.78935000       0.72878378      -1.27081610       0.31155314
O        4.50822000       1.43555000       2.63994000      -0.12469157      -0.21154363       0.44061785
O        0.37161000       2.56392000       0.12020000       1.51576012       1.44329139       0.47011556
Zn       5.62375000       1.17708000       0.97910000      -0.16789312       0.46438557       0.12424720
Zn       4.64187000       3.59380000       1.78140000      -0.76203231      -0.76723337       0.65773022
Zn       7.31761000       3.73286000       0.16068000      -0.36467331      -0.26614360       0.36434305
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.64945768 magmom=10.0004255 free_energy=-80.64945768 stress="-0.05464056036861127 0.0203521686290231 -0.005150596846107718 0.0203521686290231 -0.043539263733088675 0.003375127286091529 -0.005150596846107718 0.003375127286091529 -0.020331691392260265" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.90533000       1.28063000       1.54580000       1.05518000      -0.82686653       0.30949126
Cr       1.19765000       4.05271000       2.39920000      -1.17676372      -1.01753971       0.48303615
Cr       2.61531000       1.50247000       3.02338000      -0.77566667       0.04940516       1.56163249
O        5.59152000       4.55979000       0.45293000      -1.84511005       0.01961819      -0.20458537
O        1.75028000       0.62806000       1.49910000       1.43474481      -0.71091802      -1.01541634
O        7.16535000       2.24456000       1.36852000       0.53645482      -0.64288131       1.09544663
O        2.79890000       2.97694000       1.85565000       0.26426848       1.44376096      -1.10133989
O        8.74788000      -0.36009000       2.97030000       0.03650427       0.38497941      -0.83572052
O        4.52791000       1.36888000       2.69156000       0.10897633      -0.07460963      -0.69443349
O        0.65225000       2.60792000       0.25579000      -1.24092234       1.12304815      -0.39183397
Zn       5.59669000       1.19368000       0.96869000       0.20342276      -0.57947250       0.67999693
Zn       4.60673000       3.55252000       1.74325000       0.22461358       0.10590209       0.85492717
Zn       7.21206000       3.67855000       0.15035000       1.17429772       0.72557374      -0.74120104
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.35087287 magmom=9.9979296 free_energy=-80.35125858 stress="-0.0810409023913776 0.020048193871385695 -0.0034045607014764404 0.020048193871385695 -0.02686690223235593 -0.004866859676248747 -0.0034045607014764404 -0.004866859676248747 -0.028898800718288452" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.05578000       1.31107000       1.55730000       2.16758622      -1.11159454       0.06869869
Cr       1.14250000       4.01984000       2.48004000       2.20146517       0.56827829      -1.59768186
Cr       2.60883000       1.53721000       2.96021000       0.02070782       1.11578192       1.38058153
O        5.39944000       4.52254000       0.41581000       1.06065971      -0.04900774      -0.44212982
O        1.89584000       0.57726000       1.45187000      -0.08207608       0.30722472      -0.67155269
O        7.26423000       2.16393000       1.44008000      -0.86747323       0.26777917      -0.08706823
O        2.78585000       3.11193000       1.73921000      -0.25739692      -0.60402396      -0.01135810
O        8.95006000      -0.38334000       2.98694000      -3.41615547       1.30121180      -0.03859015
O        4.49683000       1.30165000       2.62112000       0.77390470       0.03975595      -0.05660469
O        0.73559000       2.86638000       0.30614000      -2.08897226      -2.64602006       0.16908618
Zn       5.57949000       1.18371000       0.99411000       0.09968990      -0.34667777       0.04272813
Zn       4.58331000       3.51370000       1.76067000      -0.10762840       0.07864594       0.90927878
Zn       7.16200000       3.66041000       0.10719000       0.49568884       1.07864628       0.33461223
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.12888568 magmom=10.0000718 free_energy=-80.12891329 stress="-0.01865245081723764 0.0019934508271661332 -0.011769166785485027 0.0019934508271661332 -0.005422150665051073 -0.023926327629758413 -0.011769166785485027 -0.023926327629758413 -0.02719686718948783" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.16820000       1.27940000       1.58417000      -2.88091539      -0.63800113      -0.56467702
Cr       1.15007000       4.01558000       2.50935000      -1.06068770       1.61841349      -0.41288743
Cr       2.61303000       1.65579000       2.95424000      -0.28177120      -1.26488661      -0.25877746
O        5.32187000       4.48138000       0.32508000       1.15222192       0.13998344       1.69895543
O        2.08090000       0.51129000       1.29064000      -0.74130006       1.34357615       0.68727259
O        7.31502000       2.04303000       1.55064000      -0.72259236       0.43259670      -0.42987564
O        2.63467000       3.17666000       1.61765000       1.85880534      -0.84393805       0.57538851
O        8.76030000      -0.19056000       2.92086000       0.65725720      -0.74228110      -0.07510813
O        4.47300000       1.25850000       2.54155000      -0.11887038       0.62743221       1.18472411
O        0.44974000       2.81185000       0.31753000       1.13144629      -0.75933284      -1.00662461
Zn       5.57617000       1.14153000       1.02862000       1.07090254      -0.15757357      -0.98734439
Zn       4.54749000       3.46659000       1.82993000      -0.90049084       0.00439635      -1.06021457
Zn       7.13416000       3.70067000       0.06069000       0.83599465       0.23961496       0.64916860
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.27629888 magmom=9.9980959 free_energy=-79.27629888 stress="-0.03758481441948151 0.0016802779949789666 -0.005820841297349182 0.0016802779949789666 -0.04453546118677705 -0.01582193652741135 -0.005820841297349182 -0.01582193652741135 -0.030689964103613018" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.24972000       1.19090000       1.56591000      -5.23752193       1.11732158      -2.74435251
Cr       1.11916000       4.10768000       2.49939000      -0.66327541      -0.70700299      -0.54535899
Cr       2.61865000       1.73076000       2.93878000      -1.95504179      -2.48979541       0.59407037
O        5.44579000       4.44597000       0.51565000      -1.13587021      -0.39077864      -0.02945338
O        2.09817000       0.62643000       1.20688000       0.05203226       0.06195872       0.91456972
O        7.26572000       1.98259000       1.58559000      -0.20930533       0.76530478      -0.17763364
O        2.64152000       3.12183000       1.65671000      -0.02763622       1.47666278      -0.05341067
O        8.70063000      -0.11972000       2.80911000       1.06701242      -2.65027790       0.70493085
O        4.39768000       1.34763000       2.68464000       2.04122906      -0.01336788      -0.11130370
O        0.33166000       2.64748000       0.14261000       2.71772751       2.28490839       0.85044244
Zn       5.62775000       1.08272000       1.02486000       0.35534343       0.74009274       0.13810494
Zn       4.47423000       3.41187000       1.88078000       1.74581034       0.60083298       0.42517933
Zn       7.14888000       3.76148000       0.03922000       1.24949587      -0.79585912       0.03421523
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.71143418 magmom=10.0005455 free_energy=-79.71143423 stress="-0.11353224122642248 0.014649672717281485 0.017990727193115213 0.014649672717281485 -0.044800589265969644 -0.01307216556408261 0.017990727193115213 -0.01307216556408261 -0.009892866232242054" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.01398000       1.15839000       1.42269000      -0.70185255       2.28141157       0.17959626
Cr       1.07080000       4.16297000       2.45051000       5.00018690      -1.75998642      -1.62966427
Cr       2.55612000       1.68396000       2.94687000       1.14348477       0.65851960       0.70339994
O        5.45590000       4.35546000       0.75415000       1.04752591       0.77180579      -1.14475823
O        2.00422000       0.75632000       1.27882000      -0.54037787      -1.15478989       0.10078263
O        7.24574000       2.05796000       1.56470000       1.08511835       0.08976498      -0.63742142
O        2.61356000       3.27768000       1.75447000       1.37517927      -0.62637943      -0.85154816
O        8.86879000      -0.42240000       2.76601000      -4.47907641       2.95801564       0.77999629
O        4.56349000       1.48320000       2.86099000      -0.31503339      -0.27182329      -0.71831336
O        0.75761000       2.31774000       2.97707000      -2.78414536      -1.92071387       0.89915602
Zn       5.70639000       1.04761000       1.02158000      -0.71602216       0.34092822       0.45705063
Zn       4.46524000       3.37154000       1.96191000       0.90594686      -0.29270954       1.15911734
Zn       7.22272000       3.78760000       0.02569000      -1.02093431      -1.07404336       0.70260633
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.62518037 magmom=10.000559 free_energy=-80.62518037 stress="-0.07097286948502701 0.029323960117793278 0.010607439479121877 0.029323960117793278 -0.03962687408851248 -0.0288194608263254 0.010607439479121877 -0.0288194608263254 -0.0009629901659840773" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.86075000       1.23927000       1.33788000       4.14866115      -0.03297934       1.15305498
Cr       1.17039000       4.13030000       2.36312000      -1.62810153       0.69749281       0.04558000
Cr       2.54619000       1.66326000       2.98468000       0.10585677       0.14101313       0.11348103
O        5.56387000       4.38482000       0.76035000      -0.61355657       0.02120655      -0.08416097
O        1.87182000       0.68778000       1.34109000       0.37001560       0.09406242      -0.51656035
O        7.32987000       2.16677000       1.44232000      -2.62799696       1.17725262      -0.27345058
O        2.71400000       3.30337000       1.71263000       0.51387961      -1.56646734      -0.68896697
O        8.67340000      -0.29674000       2.78116000       0.18074539       0.36401721      -1.28323974
O        4.62038000       1.52299000       2.86644000      -0.46117516      -0.88686561      -0.52084755
O        0.67941000       2.27676000       2.95771000      -1.39735947      -0.88427902       0.77999994
Zn       5.73679000       1.04277000       1.03967000      -0.54397503       0.59242654       0.47402087
Zn       4.51665000       3.34117000       2.06418000       2.03029949       0.81979667       0.38335986
Zn       7.24219000       3.75554000       0.04490000      -0.07729330      -0.53667666       0.41772947
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-81.10566129 magmom=9.9999771 free_energy=-81.10566129 stress="0.0017969129012520917 -0.003830212955507883 0.0024495918483945466 -0.003830212955507883 -0.04409139915843166 -0.006390655840981799 0.0024495918483945466 -0.006390655840981799 -0.02199420919174606" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.88583000       1.30239000       1.32805000       0.23298643       0.22069982      -0.00272869
Cr       1.18192000       4.12162000       2.29666000      -1.62614895      -0.53290043       0.29267766
Cr       2.55408000       1.65373000       3.00585000      -0.52917541      -1.23805453      -0.94352550
O        5.53016000       4.42227000       0.72886000      -0.66200141      -0.13215196       0.14717493
O        1.82087000       0.60788000       1.30973000       0.56467872       1.16019709      -0.55366062
O        7.13992000       2.31606000       1.32458000       0.67481025      -1.16030050       1.09420899
O        2.75050000       3.11641000       1.63956000       0.17449449       0.42093875       0.83780091
O        8.61170000      -0.12838000       2.62680000       0.11386343      -1.81056007       0.39045539
O        4.53204000       1.40363000       2.76931000      -0.14400231      -0.33677457      -0.13494005
O        0.35964000       2.69198000       0.01047000       1.41164307       1.39698130      -0.27738205
Zn       5.72778000       1.06543000       1.07298000      -1.04280500       0.30387996       0.07755848
Zn       4.63488000       3.35271000       2.15222000       0.33383236       0.36348866      -0.23948897
Zn       7.24924000       3.71542000       0.07321000       0.49782434       1.34455649      -0.68815046
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-81.16106703 magmom=10.000074 free_energy=-81.16106703 stress="-0.007159447660815599 -0.006699340815896145 0.003108529556194108 -0.006699340815896145 -0.0288003204334362 0.00011128821110307391 0.003108529556194108 0.00011128821110307391 -0.024523328876426456" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.94076000       1.36310000       1.32986000      -0.03804711      -0.94034261      -0.39403937
Cr       1.10545000       4.09952000       2.23434000      -0.07155721       0.00838387      -0.28424773
Cr       2.54333000       1.59180000       2.97476000      -0.47253277      -0.21944112       0.09139589
O        5.39905000       4.43056000       0.76372000       1.37798740      -0.03655126       0.59873578
O        1.82704000       0.64068000       1.22854000      -0.16849715       0.17537510       0.24570826
O        7.12810000       2.24475000       1.40731000       0.71404378      -0.00479953      -0.06259764
O        2.69883000       3.03300000       1.73403000       1.27477637       1.10977888      -0.52970216
O        8.66965000      -0.25579000       2.53501000      -0.19310728       0.59889964       0.72183503
O        4.40184000       1.23053000       2.66332000       1.30719611       0.23989115       0.42938561
O        0.49144000       2.32484000       3.01992000      -0.04571228      -0.68937396       0.08838423
Zn       5.65804000       1.10127000       1.10552000      -1.39523626       0.04569916      -0.38963029
Zn       4.75128000       3.37738000       2.21110000      -2.19585975      -0.89434678      -1.06359015
Zn       7.28135000       3.74084000       0.07355000      -0.09345384       0.60682746       0.54836254
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.59775565 magmom=9.9996062 free_energy=-80.59775699 stress="-0.05082013633387304 0.01841544395727585 0.024903055107668194 0.01841544395727585 -0.014921659784339304 0.010493460178944088 0.024903055107668194 0.010493460178944088 -0.015661931920758185" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.04564000       1.35951000       1.29982000      -0.03503903      -1.10498075      -0.12901280
Cr       1.01370000       4.06951000       2.12430000       2.78598241       0.12602318      -0.90804785
Cr       2.52301000       1.51500000       2.91927000       0.40403545       2.09132384       0.15496264
O        5.54358000       4.42534000       0.89151000       0.77783467      -0.19113491      -1.00842932
O        1.78978000       0.66511000       1.20279000       0.80265149      -0.21166453       0.35919496
O        7.29050000       2.10154000       1.52996000      -1.91742356       0.93230074      -0.39706569
O        2.80177000       3.15371000       1.82185000       0.54049750      -0.76855606      -0.82112919
O        8.78566000      -0.29908000       2.57105000      -1.70861494       1.84317406       0.51954238
O        4.40041000       1.09474000       2.66306000       0.28152081       0.48639138       0.72768426
O        0.61117000       2.40102000       2.98645000      -0.71931791      -2.30201876       0.83649030
Zn       5.49421000       1.15187000       1.12085000       0.99831158      -0.30702447      -0.60689335
Zn       4.77157000       3.35959000       2.23691000      -1.70660551      -0.03144183       0.63251028
Zn       7.31780000       3.81343000       0.10129000      -0.50383297      -0.56239188       0.64019338
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.60271799 magmom=9.9991296 free_energy=-79.60271799 stress="-0.05306309570760653 0.024017405846794893 0.0016384917904302004 0.024017405846794893 -0.014293106610534309 -0.0022851949669393154 0.0016384917904302004 -0.0022851949669393154 -0.04108542956839032" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.00241000       1.29226000       1.27911000      -1.51359954       0.76837896       1.40465059
Cr       1.03962000       4.02839000       1.93501000       0.45865688      -0.40454741       1.07403060
Cr       2.53869000       1.53996000       2.85058000       0.13434556       0.77222934       1.33432466
O        5.82158000       4.40546000       0.90733000      -4.07476634       0.73848438       0.66561630
O        1.88673000       0.62313000       1.26018000       0.67025955       0.44930613      -0.94851661
O        7.24550000       2.07522000       1.58376000      -0.24464349       0.84157964      -0.20341145
O        2.92616000       3.18061000       1.77139000      -1.28502519      -0.81930014      -0.91044639
O        8.79106000      -0.05003000       2.66568000      -0.34202185      -3.03374250      -0.89146644
O        4.35941000       1.06461000       2.77465000      -0.07247735       0.44448755      -1.66384696
O        0.59774000       2.68498000       0.02396000      -0.19884760       1.87653169      -0.55371526
Zn       5.33241000       1.19705000       1.12185000       3.53837719      -1.58871612       1.25461199
Zn       4.70752000       3.33426000       2.30312000       1.41357563       1.50766351       0.65776298
Zn       7.35546000       3.87564000       0.17245000       1.51616655      -1.55235503      -1.21959400
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.03792683 magmom=9.9994435 free_energy=-80.03792683 stress="-0.028757663962786992 0.013793391585607639 0.006741447016376287 0.013793391585607639 -0.02963995522309397 -0.013817788864592078 0.006741447016376287 -0.013817788864592078 -0.036190179326825944" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.05649000       1.24435000       1.32121000       0.08190260       0.67501857       0.00208277
Cr       1.13032000       3.97641000       1.76377000      -0.76570222       0.94822488       1.60355368
Cr       2.56347000       1.62641000       2.83340000      -1.11054511      -1.66535097       0.73528760
O        5.45186000       4.48828000       0.97677000       0.83138807      -0.70411581      -0.30017571
O        2.08036000       0.59433000       1.23533000      -1.52220388       0.52375285      -0.84765265
O        7.17097000       2.21531000       1.57805000       0.56463246       0.17353109      -0.53595967
O        2.77884000       3.04691000       1.54247000       1.82359950       0.90461732       0.14501196
O        8.78220000      -0.23123000       2.62391000       0.24128721      -0.35095297      -0.29375477
O        4.30938000       1.14058000       2.66483000       1.83765024       0.29072301       1.39527723
O        0.70097000       2.20998000       3.02252000      -1.69759514       0.22456957      -0.40478013
Zn       5.32614000       1.16789000       1.16468000       1.93386109       0.00456894      -1.38878596
Zn       4.67990000       3.38345000       2.42062000      -0.53340251       0.34488752      -0.57315358
Zn       7.44862000       3.86969000       0.21728000      -1.68487231      -1.36947401       0.46304923
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.85980518 magmom=9.9992746 free_energy=-79.8598052 stress="-0.019078445823742733 0.008676596693227694 -0.00600347388991185 0.008676596693227694 -0.04646301410441852 -0.013297390782897637 -0.00600347388991185 -0.013297390782897637 -0.056155095887665575" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.91886000       1.24729000       1.37676000       0.60625030       0.11248958      -1.07781644
Cr       1.18635000       3.98116000       1.68830000      -1.30851952       0.60831138       1.44470194
Cr       2.54209000       1.61713000       2.82973000      -0.05999358      -1.49822628      -1.04144703
O        5.20183000       4.46155000       1.05170000       2.25209142       0.21707900       0.45580095
O        1.98638000       0.61526000       1.13348000      -0.75375571       0.99934012      -0.08884681
O        7.21216000       2.33162000       1.47591000      -0.50560547      -1.40106464       0.33539092
O        2.80131000       3.06462000       1.41576000       1.12617548       0.28870675       1.44403813
O        8.50106000       4.74456000       2.47070000      -0.78784025       1.54374846       0.19527547
O        4.44378000       1.31362000       2.77613000      -0.00049398       0.71731014      -0.29038564
O        0.53322000       2.33619000       2.95488000       0.62846182      -1.03309238      -0.01580013
Zn       5.43290000       1.14035000       1.15262000       1.02783979       0.79969089       0.11351776
Zn       4.63973000       3.44288000       2.49338000      -1.24075710      -1.17197560      -1.25940540
Zn       7.46694000       3.79344000       0.27655000      -0.98385321      -0.18231742      -0.21502372
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.29774081 magmom=9.998427 free_energy=-80.29774081 stress="-0.03570937820914682 0.01350245484745498 -0.00038989603386428343 0.01350245484745498 -0.052545269882894555 0.011655542371274627 -0.00038989603386428343 0.011655542371274627 0.003930639992022533" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.88567000       1.25264000       1.34851000       0.85676235       0.82189289      -1.78457723
Cr       1.17385000       4.02389000       1.70335000      -0.93438719       0.06391167       1.09263517
Cr       2.53526000       1.53841000       2.77919000       0.09171561       1.50105837       0.48606959
O        5.44128000       4.46507000       1.13898000       0.94871126      -0.19348858      -0.97375141
O        1.76191000       0.73175000       1.08860000       1.36119180      -0.34990307       0.08688552
O        7.19537000       2.15459000       1.45622000      -0.05978599       0.31715733       0.66792389
O        2.86328000       3.14408000       1.54910000      -0.53772769      -0.61934184      -0.38098127
O        8.86100000      -0.34256000       2.32997000      -1.60649693      -1.05932201       1.42065354
O        4.49020000       1.55575000       2.86459000       0.47458554      -1.93868931      -0.71770333
O        0.51996000       2.30945000       2.90349000       0.25918613      -0.29803943       0.00123591
Zn       5.57801000       1.15716000       1.13553000      -0.55313218       0.21679460       0.24074012
Zn       4.55492000       3.44391000       2.50512000       0.50449626       0.83118778       0.31267037
Zn       7.42707000       3.71844000       0.31755000      -0.80511894       0.70678161      -0.45180088
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.47595336 magmom=10.000103 free_energy=-80.47595336 stress="-0.04628520667276486 0.023456679733121218 0.009681720765750922 0.023456679733121218 -0.01810685268613801 -0.0049165425694869805 0.009681720765750922 -0.0049165425694869805 0.025813050804192588" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.90198000       1.27874000       1.23216000       1.09679185      -1.01669909      -0.54376762
Cr       1.10079000       4.07234000       1.78549000      -1.74439931      -0.25578070       1.17940413
Cr       2.54395000       1.54011000       2.75772000      -0.20961838       0.96174925       0.95884304
O        5.80214000       4.44532000       1.02612000      -3.21253121       0.05081417       0.08698906
O        1.79397000       0.72645000       1.10878000       1.06430884      -0.57584051      -0.44371530
O        7.25097000       2.03677000       1.59703000      -0.02656275       1.65461480       0.26603903
O        2.74325000       3.14104000       1.62377000       1.94141406      -0.08774067      -0.79245918
O        8.66371000      -0.36354000       2.38941000       0.66149078       0.55943981       0.38076833
O        4.53575000       1.44553000       2.78501000      -0.08234846      -0.63249611      -0.24766983
O        0.60402000       2.26592000       2.86175000      -0.42707674      -0.21633676       0.17262686
Zn       5.67757000       1.17510000       1.13073000      -1.00480031      -0.73597395      -0.26816801
Zn       4.50291000       3.47485000       2.52897000       1.36570519       0.51657930      -0.13860315
Zn       7.35392000       3.68737000       0.32788000       0.57762645      -0.22232954      -0.61028736
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.80061018 magmom=9.9990255 free_energy=-80.80061018 stress="0.001623534900104317 0.006725963411336779 -0.0007042614124756052 0.006725963411336779 -0.0017310694052039934 -0.013761508253060635 -0.0007042614124756052 -0.013761508253060635 -0.0017751258525916446" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.97074000       1.25811000       1.09351000       0.77938622       0.31636873       1.58087848
Cr       0.95605000       4.09632000       1.93693000       1.84310308      -1.59989931       0.27993445
Cr       2.55874000       1.60169000       2.78295000       1.11955645      -0.43236838       0.26783912
O        5.56804000       4.40556000       0.91584000       0.53506754      -0.15779068       0.85645856
O        2.00861000       0.56871000       1.10500000      -0.97023244       0.98810255      -0.39577100
O        7.38230000       2.18618000       1.73029000      -1.01643601      -0.79478939      -2.11280788
O        2.79370000       3.15341000       1.56923000       0.13899359       0.09058933      -0.03247817
O        8.64818000      -0.29153000       2.49669000      -0.39158321       0.29750520      -0.27735923
O        4.51938000       1.17251000       2.66230000       0.20150454       0.51049967       0.47632594
O        0.64804000       2.21053000       2.84094000      -0.34909029      -0.23991843       0.05529325
Zn       5.71976000       1.16106000       1.11430000      -0.56568487       0.34595327      -0.02849007
Zn       4.51858000       3.54075000       2.54296000      -0.99483311      -0.19721479      -1.57457999
Zn       7.30202000       3.65535000       0.31759000      -0.32975147       0.87296225       0.90475656
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.59767467 magmom=9.9994819 free_energy=-80.59767467 stress="0.00047687357940506033 -0.0025490481492363567 0.002307667514305549 -0.0025490481492363567 -0.013711928163719215 0.0036166968015715036 0.002307667514305549 0.0036166968015715036 -0.01637762463847332" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.02715000       1.24726000       1.05096000       0.07927545       0.61043379       2.25644253
Cr       0.92122000       4.03988000       2.09999000       2.68452496      -0.50233028      -0.74867244
Cr       2.64126000       1.64424000       2.81442000       0.01862363      -1.56739187      -0.31143729
O        5.38699000       4.36778000       1.01525000       2.06840970      -0.04061972      -1.04871660
O        2.00427000       0.52710000       1.08995000      -0.97341277       0.79553106      -0.01515460
O        7.35223000       2.18881000       1.50071000      -0.19655856      -0.46606527       0.40599180
O        2.80843000       3.15405000       1.52946000      -0.32512853      -0.04345690       0.45718614
O        8.67837000      -0.18683000       2.49576000      -1.31845510      -1.20859330      -0.49416525
O        4.48826000       1.03191000       2.64453000       0.61578159       0.68421191       0.45242956
O        0.66976000       2.14484000       2.81415000      -0.08987620       0.47388917       0.00962029
Zn       5.72803000       1.16004000       1.09584000      -0.94953482       0.17854989       0.02356738
Zn       4.48566000       3.59285000       2.47332000      -1.04726553      -0.04617881      -0.06502307
Zn       7.25105000       3.65905000       0.33163000      -0.56638383       1.13202033      -0.92206844
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.02227346 magmom=10.0006466 free_energy=-80.02227346 stress="-0.06970589159154957 0.024356083576175976 0.0228233831809013 0.024356083576175976 -0.021767131798856417 0.0011225783391483628 0.0228233831809013 0.0011225783391483628 0.003248694739660503" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.10525000       1.28654000       1.15354000      -3.75488286      -0.75297635      -0.52081176
Cr       1.03714000       3.96054000       2.23676000      -0.21147188       2.11521932      -1.00154618
Cr       2.74081000       1.60618000       2.83007000      -3.13439841      -1.53622998       0.14559139
O        5.61199000       4.33434000       0.99918000      -3.04030487       0.64504465      -0.37273469
O        1.81471000       0.57165000       1.09669000       2.98261619      -0.72094719       0.02487684
O        7.32634000       2.05222000       1.26587000       0.43734878       0.81936472       0.83923102
O        2.71168000       3.10622000       1.58669000       1.70765731       0.40987298      -0.26204163
O        8.62434000      -0.30567000       2.40398000       0.69231211      -0.33862245       0.72991589
O        4.51323000       1.04226000       2.72247000       0.67259580      -0.09919098      -0.60524974
O        0.71520000       2.16160000       2.78248000      -0.00066524      -0.76244004       1.45064196
Zn       5.68817000       1.16686000       1.07918000       0.23322939      -0.48374169       0.49406332
Zn       4.38427000       3.64552000       2.36878000       1.37234865       0.85242217       0.50791823
Zn       7.17619000       3.72654000       0.30696000       2.04361504      -0.14777516      -1.42985465
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.74272926 magmom=9.9972731 free_energy=-80.74272926 stress="-0.06840309442617977 0.009887119181710632 0.002625644841765001 0.009887119181710632 -0.007007658222096559 0.003406521796126811 0.002625644841765001 0.003406521796126811 -0.004692286644556186" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.00808000       1.27653000       1.26280000       1.52613375      -2.05020596      -0.43563448
Cr       1.16804000       3.98002000       2.32825000       0.44045048      -0.04956844      -0.99912982
Cr       2.70005000       1.47835000       2.85261000      -0.76694232       0.09090545      -0.00080354
O        5.38354000       4.40326000       0.80456000       0.87719547      -0.61238585      -0.60408509
O        1.98310000       0.47252000       1.10526000       0.08199943       0.52907335       0.69332665
O        7.39258000       2.04540000       1.20835000      -2.04247586       1.54820635       0.49416205
O        2.79006000       3.08288000       1.63520000      -0.16428031      -1.09500643      -0.59472014
O        8.41173000       4.67267000       2.43810000      -1.01652280       1.51889042       0.59635140
O        4.57471000       1.08600000       2.68965000      -0.39638320       0.05542959      -0.28920368
O        0.76562000       2.10994000       2.92917000      -0.56530067      -0.47469341       0.16903459
Zn       5.65172000       1.15322000       1.08968000       0.68210927       0.50242118       0.37680097
Zn       4.33511000       3.74314000       2.29601000       1.26544431       0.61468411       0.62642923
Zn       7.18175000       3.80333000       0.20542000       0.07857245      -0.57775036      -0.03252814
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.72616346 magmom=9.999838 free_energy=-80.72616348 stress="-0.0298899058495112 -0.007305625514717285 -0.006386096343667231 -0.007305625514717285 -0.010747935044390831 0.005707611440138174 -0.006386096343667231 0.005707611440138174 -0.02726188388530504" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.05729000       1.18528000       1.34153000       0.52404440       0.04542345      -0.31111786
Cr       1.29581000       3.99821000       2.35774000      -0.31288847      -2.05185025      -0.64488609
Cr       2.62720000       1.37232000       2.87457000       0.84790831       1.22564310       0.36688035
O        5.30595000       4.40745000       0.64215000       2.35683074       0.07010125       1.15631742
O        2.15253000       0.37377000       1.19612000      -0.96328564       0.51299473       0.06407452
O        7.26250000       2.25552000       1.27776000       0.46376496      -0.49021613       0.66009471
O        2.78890000       2.90812000       1.62369000       0.33812485       0.29075082       0.10471514
O        8.51716000       4.72301000       2.56599000      -1.16793538       1.21193187       0.78734678
O        4.50872000       1.13143000       2.62605000       0.51586081      -0.77517518       0.70455077
O        0.64407000       2.51824000       0.03949000      -0.69814719       0.22152592      -0.63489812
Zn       5.64891000       1.16087000       1.11233000      -0.14091365       0.73628975      -0.57379789
Zn       4.32997000       3.85742000       2.23248000      -1.17068552      -0.32387914      -1.44228933
Zn       7.20618000       3.83873000       0.09851000      -0.59267822      -0.67354017      -0.23699040
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.63331263 magmom=9.9989281 free_energy=-80.63331263 stress="-0.012001539100226522 -0.0011090130681802046 0.007689011330004799 -0.0011090130681802046 -0.029870604556758246 -0.014945712238669062 0.007689011330004799 -0.014945712238669062 -0.04231745402460438" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.96069000       1.13955000       1.40267000       0.52067223       1.75241683       0.40974013
Cr       1.36537000       3.91085000       2.34227000      -2.84452135      -0.72467150       0.64991450
Cr       2.61120000       1.35730000       2.90828000      -0.40769450      -0.16714343       0.78315950
O        5.58899000       4.43834000       0.70058000      -2.20082934       0.59609842       0.04853474
O        2.10056000       0.32073000       1.29169000      -0.34545629       1.03425233      -0.76949449
O        7.24518000       2.31531000       1.43552000       0.49725853      -1.51228760      -0.82036022
O        2.76724000       2.81335000       1.65669000       1.68077815       0.86194013      -0.40318142
O        8.86326000      -0.26428000       2.76771000      -0.62457690      -2.06286895      -0.79972775
O        4.47127000       1.03150000       2.69919000       0.82076451      -1.01239883      -0.29591810
O        0.55511000       2.50507000       0.01172000       0.66250499       0.81035072       0.25294763
Zn       5.65098000       1.20448000       1.10824000       0.33453499       0.48018911       0.18391719
Zn       4.29292000       3.94094000       2.12919000       1.02455732       0.19926970       0.33740491
Zn       7.29814000       3.32576000       3.02523000       0.88200766      -0.25514693       0.42306337
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.92581816 magmom=9.9997654 free_energy=-80.92581816 stress="-0.03603398765809778 -0.014681100457111351 -0.00011653054824054016 -0.014681100457111351 -0.044581820626201966 -0.0073831388727252124 -0.00011653054824054016 -0.0073831388727252124 -0.013311775888572498" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.96497000       1.17377000       1.46819000       2.40950100      -1.67084765      -0.42761510
Cr       1.27998000       3.78753000       2.33726000      -0.95658595       2.62393859      -0.59658276
Cr       2.60402000       1.35268000       2.97354000       0.78597787      -0.38068982      -0.03708481
O        5.53568000       4.53642000       0.72951000       1.01762940      -1.23860683      -1.34625463
O        1.91682000       0.37375000       1.31251000       0.17066692       0.71440489       0.04732152
O        7.36063000       2.07276000       1.45268000      -1.73317752       1.48326533      -0.03426523
O        2.92281000       2.86893000       1.69358000      -0.55623855      -0.77007241      -0.13060727
O        8.80323000      -0.37039000       2.83377000       0.46933016       0.41466685      -0.79614615
O        4.47586000       0.75029000       2.71825000      -0.73175906       0.72481404      -0.42104482
O        0.68767000       2.12582000       3.01470000      -0.30005574      -1.71259510       1.42664800
Zn       5.67256000       1.27765000       1.11454000      -0.18979347      -0.04255400       0.31634182
Zn       4.30599000       4.03870000       2.04881000       0.82043893       0.23634264       1.26238773
Zn       7.32808000       3.30193000       2.95722000      -1.20593399      -0.38206654       0.73690171
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.63473619 magmom=10.0009906 free_energy=-80.63473619 stress="-0.0907187717652658 0.020983879837925046 0.011752931116044906 0.020983879837925046 -0.040459335043618684 -0.005417033757281 0.011752931116044906 -0.005417033757281 -0.0030840959391435405" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.03668000       1.12589000       1.51556000      -1.58935661      -0.09021486      -0.89739219
Cr       1.10920000       3.78705000       2.30028000       1.63019973       0.59706359      -0.89073145
Cr       2.55676000       1.83487000       0.02410000      -1.56671020       1.12828726       0.13497022
O        5.59007000       4.42735000       0.50398000      -0.87501318       0.26284196       0.49441439
O        1.76429000       0.50398000       1.36348000       2.90583689      -1.52186010       0.12350756
O        7.31679000       2.01036000       1.42572000       0.70233858       1.15104230       0.18455019
O        2.93299000       2.81302000       1.75063000       0.13983271       0.79694456       0.11552382
O        8.88276000      -0.43832000       2.71278000      -1.13553050       0.46624708       0.91304315
O        4.31634000       0.64709000       2.67632000       2.31995338       1.13634791       0.39136261
O        0.66411000       2.56835000       0.17772000      -0.78093758      -0.19925815       0.14237191
Zn       5.67600000       1.35073000       1.13418000      -1.99988001      -1.30677203      -0.71392388
Zn       4.37021000       4.14599000       2.01765000       0.07500259      -2.02594083      -0.30141556
Zn       7.30580000       3.25162000       2.92530000       0.17426420      -0.39472869       0.30371922
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.6947168 magmom=10.0040812 free_energy=-80.6947168 stress="-0.045124918165326905 0.010632699259769401 -0.004981400100579973 0.010632699259769401 -0.03773075343579499 0.007819428961424027 -0.004981400100579973 0.007819428961424027 -0.04350069533856976" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.10450000       1.05740000       1.52733000      -1.23845551       0.77933442      -0.58028034
Cr       1.01597000       3.83161000       2.20738000       2.56333058      -1.81429801       0.13117258
Cr       2.54564000       1.87072000       0.10393000       0.62013647       0.56974794       0.14830038
O        5.50541000       4.34615000       0.34769000       0.29063440       0.18042676       1.80351735
O        2.04349000       0.38530000       1.47326000      -0.59520261       0.36767444      -0.40710713
O        7.36519000       2.15036000       1.38252000      -0.26595714      -1.20144545      -0.95157873
O        2.84947000       2.85768000       1.84876000       0.28772364       0.93752960      -0.12486788
O        8.86653000      -0.39890000       2.72776000      -1.56340265      -0.33591851       1.52871680
O        4.47313000       0.83750000       2.71089000       0.11184936       0.07111846      -0.59318673
O        0.63573000       2.49403000       0.35100000       0.28850885       0.85389413      -1.73491427
Zn       5.59005000       1.37160000       1.12491000       0.80126590       0.02512408       0.38849054
Zn       4.43928000       4.16424000       1.97633000      -1.63584278      -0.88342228      -0.94320147
Zn       7.28528000       3.16869000       2.92035000       0.33541149       0.45023442       1.33493889
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.98454585 magmom=10.0012017 free_energy=-79.98454585 stress="-0.030003590519250698 -0.008276453156193752 0.015517724642359232 -0.008276453156193752 -0.0038118606654929917 0.008653038578903722 0.015517724642359232 0.008653038578903722 -0.04557178881036385" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.06311000       1.04051000       1.50312000      -0.47068524       0.49161839       0.32066039
Cr       1.05664000       3.79404000       2.12335000      -0.85224756       0.63838605       1.35278921
Cr       2.56269000       1.95557000       0.17839000       1.59129979      -0.49739789      -0.75189520
O        5.43600000       4.34413000       0.47206000       1.60476757       0.40556398      -1.61329196
O        2.27018000       0.28555000       1.56692000      -1.47901607       2.28983506      -0.66445286
O        7.41575000       2.08897000       1.21293000      -0.55365265       0.02423005       1.18159126
O        2.76817000       3.02539000       1.93341000       1.78243498      -1.24028295      -0.55231500
O        8.71135000      -0.41964000       2.92439000       1.00720677      -0.24251560      -1.35692954
O        4.60437000       1.05870000       2.63864000      -1.77630590      -0.48801956       0.94406759
O        0.68585000       2.58202000       0.23635000      -0.50256657      -1.18859612      -0.26604414
Zn       5.54551000       1.38618000       1.13151000       1.98801190       0.08086996      -0.72956508
Zn       4.42899000       4.12717000       1.91152000      -1.87204420      -0.54143367       2.10034876
Zn       7.28976000       3.09532000       2.97048000      -0.46720280       0.26774229       0.03503657
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.04220346 magmom=10.0002897 free_energy=-80.04220346 stress="-0.08688798786771063 0.016410633989198703 0.014467524965147714 0.016410633989198703 -0.010697671572215219 -0.015873994708087057 0.014467524965147714 -0.015873994708087057 0.0014544796558299648" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.03076000       1.04470000       1.48263000       2.55014019      -0.45674558      -0.11360777
Cr       1.09571000       3.79279000       2.11552000      -0.01238568       1.45063070       0.69876290
Cr       2.66065000       2.01853000       0.19702000      -3.67257850      -0.90070787      -0.23394142
O        5.60647000       4.44220000       0.40761000      -1.95941761       0.83647914       0.64035521
O        2.14899000       0.52293000       1.58167000      -0.93784927      -0.51654105      -0.98080678
O        7.36851000       1.99364000       1.26509000      -0.51555375       0.96430200       0.81611306
O        2.86096000       3.00568000       1.91679000      -0.03975157       0.10661987      -0.44111540
O        8.46861000       4.69877000       2.86143000      -0.34840289      -0.19593748      -0.80680365
O        4.40860000       1.18526000       2.68012000       4.60663114      -1.70261779      -0.35862054
O        0.70445000       2.54107000       0.05059000      -1.54172467      -0.14570341       1.20009584
Zn       5.60479000       1.39998000       1.11766000      -0.79979112      -1.03060411      -0.43913902
Zn       4.33264000       4.06543000       1.92741000       1.80653583       1.05546186       0.26603722
Zn       7.28247000       3.03166000       3.03253000       0.86414792       0.53536373      -0.24732965
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.76862398 magmom=9.9954439 free_energy=-79.76862398 stress="-0.07784831354468358 0.018576769248535525 -0.015946376359706773 0.018576769248535525 -0.042196974791856856 -0.015350191552364464 -0.015946376359706773 -0.015350191552364464 -0.060758437119993215" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.02224000       1.02805000       1.44551000      -0.30180781       0.95153298      -1.10175696
Cr       1.15167000       3.87092000       2.16458000       1.51425472      -0.72458813      -0.31446374
Cr       2.62502000       2.01531000       0.15406000      -1.11425206      -1.23533907      -1.90210062
O        5.49607000       4.68178000       0.41635000       0.59785262      -2.17175326       0.58358308
O        1.83615000       0.69243000       1.44126000       2.65881475      -2.05600364      -0.24598496
O        7.31298000       2.04509000       1.52347000       0.26892386      -0.15917645      -1.04300800
O        2.86745000       2.93321000       1.80876000       0.33751163       0.85675972       0.39386120
O        8.59553000       4.62472000       2.58576000      -3.40204643       0.96935650       1.70970936
O        4.64176000       1.05601000       2.73922000      -3.40252837       0.51089757      -1.77785332
O        0.48777000       2.54082000       0.04140000       0.44169224       0.67838729       0.73054250
Zn       5.65928000       1.35796000       1.07661000       0.81009541      -0.68515873       1.49765844
Zn       4.31344000       4.05349000       1.97572000       1.84862609       1.17938738      -0.02762563
Zn       7.21658000       3.50003000       0.08070000      -0.25713665       1.88569784       1.49743867
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-81.10659042 magmom=9.999693 free_energy=-81.10659042 stress="-0.01714441597973416 0.0015699345548707687 0.008563721303802962 0.0015699345548707687 -0.010546248616187524 0.015907975605881468 0.008563721303802962 0.015907975605881468 -0.0054101681721406385" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.00731000       1.06053000       1.36454000      -0.73345207       0.82257648      -0.28635906
Cr       1.23091000       3.92484000       2.21217000      -2.19668339      -0.45672020       0.40341801
Cr       2.51950000       1.95119000       0.01498000      -0.37891810       0.51597392      -0.56311799
O        5.47380000       4.53510000       0.53843000       0.85560672      -0.57591816      -0.32154379
O        1.91901000       0.47627000       1.26817000       0.25281021       0.49748691       0.17876209
O        7.33736000       2.06390000       1.57472000      -0.60746392      -0.16103656      -0.48256343
O        2.81946000       2.96259000       1.75046000       1.14602808      -0.18476621      -0.25615364
O        8.35902000       4.69671000       2.54674000       0.53732339       0.45858611       0.97096593
O        4.39606000       0.97230000       2.57446000       1.09101429      -0.59715062       0.54350757
O        0.37916000       2.67559000       0.11825000       1.59312457      -0.85960824      -0.62420933
Zn       5.71768000       1.28379000       1.07991000      -1.17942171      -0.22429941      -0.55891600
Zn       4.38718000       4.10285000       2.02266000      -0.60371266      -0.26636187       0.52092768
Zn       7.22898000       3.55400000       0.21287000       0.22374459       1.03123785       0.47528196
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-81.06076404 magmom=9.9994782 free_energy=-81.06076405 stress="-0.024516941765375683 0.0011788107599878417 0.010230684842857996 0.0011788107599878417 -0.00871444863115556 0.018239781332852166 0.010230684842857996 0.018239781332852166 0.005799689328483803" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.03926000       1.12285000       1.29997000       0.64556217       0.14425478       0.48048007
Cr       1.19858000       3.93163000       2.25365000      -0.81560988      -0.39811251      -0.03877725
Cr       2.53188000       1.42536000       2.90293000       1.18803647       0.49731655       0.26716199
O        5.56609000       4.32412000       0.57921000      -1.02337403       1.07137021      -0.24205832
O        2.00980000       0.34048000       1.18617000      -1.05802326       1.82082979      -0.02774433
O        7.32372000       2.03757000       1.51011000      -0.17523611       0.69594044       0.49386106
O        2.84733000       2.97940000       1.71342000       0.17625417      -0.38781280      -0.36794886
O        8.69451000      -0.34921000       2.64387000       0.43990692      -0.51513602      -0.06103913
O        4.32243000       0.84732000       2.52761000       2.10979470      -0.31302637       0.56288608
O        0.55182000       2.67696000       0.06380000      -0.29171634      -1.15836185      -0.28291842
Zn       5.70965000       1.22178000       1.06634000      -1.53438879      -0.30075012      -0.52256956
Zn       4.41725000       4.12790000       2.07791000      -0.95460612      -0.97713598       0.52782395
Zn       7.25327000       3.63588000       0.32823000       1.29340008      -0.17937613      -0.78915730
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-81.20160247 magmom=10.0010679 free_energy=-81.20160247 stress="-0.029216449317945262 0.013850204909942973 -0.008278856418075128 0.013850204909942973 -0.03322430819981667 0.004915049993719145 -0.008278856418075128 0.004915049993719145 -0.03707895377997517" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.04329000       1.17737000       1.28325000       0.85667190      -0.09561420       0.78141429
Cr       1.13345000       3.91481000       2.27479000       0.49137478       0.06611089      -0.72340801
Cr       2.56438000       1.43957000       2.80922000       1.99681805      -0.79316332       0.95212687
O        5.50746000       4.34080000       0.56112000       0.65759841      -0.13791222       0.53755134
O        1.86090000       0.45501000       1.15728000       0.62814849       0.05548272       0.28738609
O        7.32901000       2.11484000       1.54844000      -0.61071641       0.17217013       0.13834681
O        2.81037000       2.94701000       1.66238000       0.66191395       0.64601187      -0.68674700
O        8.82208000      -0.32786000       2.69482000      -1.37587688      -0.96197524      -0.60810214
O        4.55249000       0.76193000       2.61844000      -1.96501548       1.38357840      -0.47771369
O        0.74926000       2.04205000       2.95798000      -1.47001818       0.56338607       0.41316789
Zn       5.63829000       1.16465000       1.03157000       1.34631305       0.77616293       0.83391175
Zn       4.39081000       4.08823000       2.14320000      -0.82214391      -1.67878452      -0.72511106
Zn       7.32450000       3.69555000       0.37938000      -0.39506774       0.00454650      -0.72282314
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.82406375 magmom=10.0005785 free_energy=-80.82406375 stress="-0.055143705315013926 0.015151015752482512 0.0010759972387683464 0.015151015752482512 -0.012816832285161256 -0.010211075881154188 0.0010759972387683464 -0.010211075881154188 -0.012701242663145968" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.01802000       1.22854000       1.30735000      -1.23332285      -1.06025463      -0.91303279
Cr       1.08918000       3.90144000       2.25074000       1.26582185       0.13322915      -0.93313905
Cr       2.72275000       1.43266000       2.75298000      -4.60042396       1.31937758       1.01390184
O        5.51369000       4.38204000       0.64670000      -0.60258090       0.30572875      -0.01824728
O        1.80431000       0.53486000       1.19693000       1.74228402      -0.84436108      -0.40401663
O        7.26924000       2.19925000       1.61966000      -0.21634996      -0.74016211      -0.53970586
O        2.80140000       3.00554000       1.53332000       0.34817874      -0.08540560       0.07883945
O        8.43029000       4.71704000       2.63561000      -0.98408363       1.61049654       0.10299332
O        4.41962000       0.95216000       2.62827000       2.97961229      -1.39169535      -0.47783936
O        0.65262000       2.03882000       2.87214000       0.43064971       0.74681537       1.63254270
Zn       5.62461000       1.14223000       1.03590000       1.15575691       0.84543667       0.45762795
Zn       4.31520000       3.94756000       2.18686000       0.86826408       0.01411416       0.00729377
Zn       7.39455000       3.75738000       0.39488000      -1.15380630      -0.85331946      -0.00721807
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.56346922 magmom=9.9991115 free_energy=-80.56346922 stress="0.009158758753247188 -0.021968332556510116 0.005953463348652054 -0.021968332556510116 -0.010700490531087396 -0.0021042931074081992 0.005953463348652054 -0.0021042931074081992 -0.000991680517224534" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.05473000       1.24342000       1.30783000      -0.32687232      -0.20615600      -0.20448799
Cr       1.09614000       3.90691000       2.14884000       0.20164865       1.33155851      -0.64076892
Cr       2.69386000       1.49596000       2.73932000      -0.08119295      -0.91699356       0.12831455
O        5.43355000       4.45709000       0.77507000       0.11365151      -1.32683777      -0.89787066
O        2.04555000       0.43112000       1.20630000      -0.95249495       1.00513963      -0.71138336
O        7.21661000       2.14459000       1.60130000       1.68510396       0.64332600      -0.08093140
O        2.75980000       3.04685000       1.39595000      -0.08441181      -0.60362134       0.92755405
O        8.68361000      -0.34503000       2.49105000       0.49130270       0.35929430       0.61661472
O        4.57292000       1.03484000       2.50526000      -2.07536792       0.11909827       2.14682512
O        0.57822000       2.21558000       3.00140000       0.19469877      -1.34444278      -0.08020010
Zn       5.69734000       1.16818000       1.08195000       0.29694857       0.42129471      -1.71093340
Zn       4.26115000       3.73748000       2.25015000       2.35087665       1.16592664       0.56551875
Zn       7.41442000       3.79233000       0.41308000      -1.81389087      -0.64758662      -0.05825133
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.96795086 magmom=9.9997346 free_energy=-79.96795093 stress="-0.008912771765992806 -0.0012130142112731547 -0.006278385072787601 -0.0012130142112731547 -0.02376057753295111 0.01922016424420416 -0.006278385072787601 0.01922016424420416 -0.00601656289004314" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.93505000       1.26444000       1.29505000       3.44249207       0.45041394      -1.28276190
Cr       1.11299000       3.98777000       1.98428000      -1.10740555       0.31488770       0.79840229
Cr       2.58555000       1.53512000       2.73352000       0.52204560      -2.27756062       0.94547390
O        5.35755000       4.33303000       0.77572000       1.38135523       0.31490330       0.61796448
O        2.15418000       0.42998000       1.13091000      -1.06173638       1.37018134      -0.64427851
O        7.41890000       2.17228000       1.55351000      -2.95484492       1.36115091       0.68657857
O        2.65255000       2.97125000       1.45547000       1.90660221       0.69093926       0.42967207
O        8.71906000      -0.16050000       2.45150000      -0.50656241      -2.52435833       1.66067184
O        4.56373000       1.11454000       2.69839000      -0.17364315       0.68244100      -0.50478214
O        0.48879000       2.78910000       0.08506000       0.17120687      -0.46132871      -1.32189896
Zn       5.79580000       1.21881000       1.07020000      -1.35944002      -0.67878223       0.23756761
Zn       4.31384000       3.54205000       2.34943000       0.45795067       0.44719632      -0.94293169
Zn       7.34367000       3.79453000       0.43327000      -0.71802021       0.30991612      -0.67967755
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.49641313 magmom=9.9997693 free_energy=-80.49641313 stress="-0.03557415371068184 -0.001836140998319578 -0.0077720323017710586 -0.001836140998319578 -0.009725737498416005 0.009396656382666898 -0.0077720323017710586 0.009396656382666898 0.00824224655918784" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.04234000       1.28393000       1.21821000       0.15382288       0.36834128       0.85973412
Cr       1.08802000       4.06917000       1.86453000      -0.13650351      -1.52144106       1.01510554
Cr       2.53789000       1.46844000       2.76858000       0.47923600       1.17046302       0.63705551
O        5.48464000       4.28086000       0.86715000      -1.03458998       1.71899907       0.51844376
O        2.00524000       0.57892000       1.03085000      -1.07588434      -0.01607880       0.66496099
O        7.32350000       2.31224000       1.61935000       0.21226689      -1.42833165      -0.01438202
O        2.73750000       3.02687000       1.60902000      -0.12930514       0.40961154      -1.00912712
O        8.76116000      -0.32703000       2.61869000      -0.39427724       0.84171191      -0.52227492
O        4.43300000       1.30187000       2.84472000       2.05551699      -0.48809400      -0.84211944
O        0.64362000       2.28208000       2.98758000      -0.35490757      -0.89393791      -0.58823412
Zn       5.82055000       1.23020000       1.05429000      -1.62218256      -0.91402094       0.31082435
Zn       4.39972000       3.40003000       2.40215000       1.15440163       0.47506414      -0.07616303
Zn       7.24919000       3.81323000       0.41574000       0.69240595       0.27771340      -0.95382362
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.59973746 magmom=9.9999387 free_energy=-80.59973746 stress="-0.053467253408819686 0.01302046741861932 -0.001098076758304923 0.01302046741861932 -0.03358630130499031 -0.019959722195941308 -0.001098076758304923 -0.019959722195941308 0.00826404693347027" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.00416000       1.32150000       1.20195000      -2.84930310      -0.27254280       0.34020494
Cr       1.06066000       4.05289000       1.82645000      -0.70901130      -1.07327450       1.21729493
Cr       2.55045000       1.47248000       2.82601000       0.63015353       1.86091792      -0.15087740
O        5.44315000       4.51775000       1.04006000      -0.00069141      -1.62529485      -0.48542533
O        1.73970000       0.65410000       1.10516000       2.92992179      -0.44237892      -0.13189558
O        7.27286000       2.21060000       1.66726000       0.50063421       0.53191942      -0.58155035
O        2.73026000       3.14803000       1.58002000       1.17895091      -1.14110934      -0.59340361
O        8.79514000      -0.34636000       2.64376000      -0.87984736       0.54245610      -0.60755450
O        4.55931000       1.38104000       2.78818000      -0.30245512      -0.35498695      -0.36553721
O        0.67902000       2.18377000       2.81233000      -0.27362629       0.54850312       1.10313447
Zn       5.76641000       1.19484000       1.05938000      -0.67243532       0.46159710       0.32161028
Zn       4.51972000       3.31761000       2.43413000       0.51772841       1.22587535      -0.05049412
Zn       7.19954000       3.83913000       0.36169000      -0.07001895      -0.26168165      -0.01550652
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.95023478 magmom=10.0000382 free_energy=-80.9502348 stress="-0.019292889341105034 0.007749961782490642 0.007396462241524179 0.007749961782490642 -0.027061292249009956 -0.026422277219887394 0.007396462241524179 -0.026422277219887394 -0.005378115538658595" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.96472000       1.33929000       1.22126000       1.79758439      -1.64316362      -0.17590802
Cr       1.01946000       3.97582000       1.86740000       0.43710258       0.54644418       0.67561844
Cr       2.60906000       1.58918000       2.86267000      -0.68293983      -1.00983974      -1.03229684
O        5.37883000       4.44050000       1.10920000       1.15633289      -0.12768204      -0.84430220
O        1.89836000       0.60287000       1.22021000       0.23767053       0.63971563      -0.89175510
O        7.32844000       2.18618000       1.58641000      -1.64768144       1.20647903      -0.25816515
O        2.77983000       3.10480000       1.46138000       0.73844454       0.23548855       1.24981687
O        8.72633000      -0.24944000       2.51658000      -0.90709443      -0.45975547       0.23460319
O        4.60258000       1.37801000       2.66739000      -0.28282837      -0.34399645       0.77620997
O        0.66933000       2.18759000       2.83512000      -0.42312278       0.37773251       0.85848524
Zn       5.67456000       1.18215000       1.07825000       0.19022101       0.00073978      -0.41389805
Zn       4.66456000       3.30617000       2.46427000      -1.10710968       0.66718728      -0.14686401
Zn       7.16077000       3.85007000       0.30406000       0.49342060      -0.08934966      -0.03154434
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.13679539 magmom=9.9985737 free_energy=-80.13679539 stress="-0.0093705967588664 0.003186542946464146 0.003731293006269787 0.003186542946464146 -0.01420269371340461 0.012763095637851416 0.003731293006269787 0.012763095637851416 -0.028457762869635302" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.91500000       1.26330000       1.22520000       0.74478095       1.17421770      -0.33597027
Cr       1.00747000       3.93416000       1.95971000       1.17221833       1.83662800      -0.17694979
Cr       2.64552000       1.67511000       2.84381000      -1.13311694      -2.39772586       0.58103590
O        5.52661000       4.27724000       1.02880000      -0.64233154       2.57318357       0.90386828
O        2.15770000       0.56881000       1.23205000      -1.90149150       0.35875939      -0.38363840
O        7.21000000       2.32839000       1.41874000       0.44828611      -1.53468334       0.47433376
O        2.87224000       3.08321000       1.56462000      -0.12146325       1.26330053       0.41480212
O        8.56757000      -0.22549000       2.38243000       0.50093438      -0.90347841       1.18960357
O        4.52296000       1.30300000       2.68339000       0.88465082      -0.09726708       0.18426238
O        0.53343000       2.80667000       0.01335000      -0.15977393      -1.15120926      -0.41220713
Zn       5.57775000       1.17899000       1.08021000       0.49694280      -0.79632720      -0.15793381
Zn       4.76827000       3.33265000       2.48655000      -2.23230909      -0.20532487      -1.13563071
Zn       7.15070000       3.85555000       0.23125000       1.94267287      -0.12007317      -1.14557590
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.2677289 magmom=9.9999011 free_energy=-80.26772951 stress="-0.009908127302515187 0.019529584581240697 0.0015452844385931514 0.019529584581240697 -0.023088184492125127 0.019720745646771082 0.0015452844385931514 0.019720745646771082 0.01244587471888293" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.89250000       1.21444000       1.21639000       0.34680658       0.92502612       0.01186159
Cr       1.07111000       4.00092000       2.06293000       0.03949193       0.58843390       0.12791069
Cr       2.62114000       1.62228000       2.83656000      -1.34923466      -0.34098538       1.52732261
O        5.60917000       4.59985000       1.05738000       0.28909299      -3.61654689      -0.50861595
O        2.04860000       0.59145000       1.21897000      -1.29656846       0.64096433      -0.20949025
O        7.15820000       2.20255000       1.30637000       0.29695008       0.34176509       0.36386262
O        2.85228000       3.26518000       1.83570000       0.84133929      -0.92517980      -0.87673949
O        8.60533000      -0.33562000       2.40029000       1.12202214       0.74446547       0.48019234
O        4.46944000       1.23378000       2.75362000       0.12638255       1.24315867      -0.72306543
O        0.52500000       2.82429000       0.17630000       0.20138292      -0.58325816      -0.94839429
Zn       5.50018000       1.13043000       1.07568000       0.36087417       1.69239711       0.63070825
Zn       4.77129000       3.35987000       2.46103000      -0.65575243       0.61289233      -0.19900589
Zn       7.24190000       3.84603000       0.08794000      -0.32278709      -1.32313279       0.32345320
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.12970038 magmom=9.999409 free_energy=-80.12970955 stress="-0.08960788882833261 0.03912351549525245 0.015430571092502614 0.03912351549525245 -0.01456545418091773 0.007781508017371265 0.015430571092502614 0.007781508017371265 -0.002515177052070488" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.87935000       1.21505000       1.20394000       0.76011357       0.49940694       0.50305834
Cr       1.16427000       4.10663000       2.17139000       0.48239355      -1.14702727      -0.00072870
Cr       2.51576000       1.53984000       2.90206000      -0.80846903       1.97584302       0.61495772
O        5.68344000       4.42071000       1.03154000       0.03272773       0.06278576      -0.72706634
O        1.68866000       0.69098000       1.22170000       2.49300832      -0.27953096      -0.09614653
O        7.20007000       2.06371000       1.27827000      -1.00088196       1.18574317       0.25387827
O        2.85418000       3.30553000       2.00022000       0.86400429      -1.26262666      -0.99143162
O        8.89148000      -0.31884000       2.50900000      -3.01242484       0.33270346       0.60144281
O        4.40440000       1.38262000       2.71546000       1.17923650      -0.68452937       0.24008205
O        0.59418000       2.79991000       0.19898000      -0.92316681       0.21556434      -0.73956458
Zn       5.44288000       1.13763000       1.09586000       0.76234866      -0.48149578      -0.28674627
Zn       4.73111000       3.41593000       2.41707000      -0.33003957       0.30406964       0.28694236
Zn       7.43586000       3.26690000       2.95265000      -0.49885041      -0.72090631       0.34132250
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.35135348 magmom=9.9997388 free_energy=-80.35135348 stress="-0.043929331108861484 0.02327080171809233 0.00663711767600897 0.02327080171809233 -0.028587822544264653 0.0013199719697220538 0.00663711767600897 0.0013199719697220538 -0.0288358839470091" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.88635000       1.24360000       1.22312000       0.37954136       0.45204176       1.36537494
Cr       1.24624000       4.13808000       2.25299000      -1.50846694      -0.28237933       0.14843195
Cr       2.42184000       1.57654000       2.97830000       2.13281266       1.08604457       0.27690545
O        5.74821000       4.19964000       0.88894000      -0.74948796       1.87864578       0.23986974
O        1.76860000       0.67703000       1.23355000       0.97857668      -0.00708686       0.34220644
O        7.17853000       2.10897000       1.29164000       0.07133489      -0.52619708      -0.36985018
O        2.84173000       3.15944000       1.96599000       0.37481472       0.00803372      -1.57930870
O        8.80403000      -0.25098000       2.62726000      -0.60753557      -0.42043784      -0.87599426
O        4.44289000       1.40065000       2.73289000      -0.36407694      -1.03873825       0.18663875
O        0.53776000       2.85710000       0.10761000      -1.06836284      -0.50758696      -0.24558235
Zn       5.43250000       1.14072000       1.10001000       1.00596361      -0.88851750      -0.20554012
Zn       4.69195000       3.47616000       2.39487000      -0.09633406      -0.04181297      -0.22643612
Zn       7.48803000       3.17386000       2.85618000      -0.54877962       0.28799097       0.94328446
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.67138198 magmom=9.9994407 free_energy=-80.67138198 stress="0.003973452980996089 0.006239860874394805 -0.0038592958602233027 0.006239860874394805 -0.01909693493387917 -0.011952311518837511 -0.0038592958602233027 -0.011952311518837511 -0.017649376581141536" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.90016000       1.27668000       1.30436000       1.07865043      -0.88560843      -0.32681565
Cr       1.24781000       4.14161000       2.32937000      -1.45656482       0.22103939      -0.07035249
Cr       2.37918000       2.18187000       0.03220000       1.11201203      -1.63816915      -1.26043222
O        5.66406000       4.38210000       0.80723000      -0.17943845      -0.13730353       0.52449016
O        2.04444000       0.59939000       1.30949000      -1.23497908       1.13922061      -0.15911657
O        7.19455000       2.05564000       1.23253000      -0.86924131       0.48831697      -0.03237035
O        2.76176000       3.07517000       1.69560000       1.04674057       1.19358884       0.91433404
O        8.65968000      -0.21851000       2.60537000       0.96467881      -0.19451002       0.10561536
O        4.37840000       1.23302000       2.77842000       0.15554686       0.44530902      -0.43692299
O        0.44267000       2.35755000       2.98177000       0.70414589      -0.94177762       0.21945360
Zn       5.47814000       1.09281000       1.09588000       0.23182598      -0.20323348       0.44676344
Zn       4.64896000       3.52628000       2.36048000      -0.61446347      -0.48383688      -1.08592168
Zn       7.50167000       3.10301000       2.82260000      -0.93891344       0.99696429       1.16127537
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.39532623 magmom=9.9989508 free_energy=-80.39532623 stress="-0.024533173440249967 0.007463454761953297 0.00563358891449379 0.007463454761953297 -0.037878736565071715 -0.03053351904833887 0.00563358891449379 -0.03053351904833887 -0.014585224348319239" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.95727000       1.25638000       1.36493000       0.28462418      -0.38927830      -2.38090111
Cr       1.16014000       4.15714000       2.38825000       0.36113159      -0.51644146      -0.63669312
Cr       2.51430000       2.19909000       0.02291000      -1.86552491      -0.56503761      -0.82604605
O        5.53718000       4.47929000       0.80902000       0.72502882      -2.44413947      -0.76466276
O        2.04915000       0.65060000       1.39321000      -1.16467601       0.91750650      -0.69355387
O        7.15673000       2.05209000       1.16026000       0.29014787       0.77116388       0.71382744
O        2.77639000       3.24524000       1.64449000       0.41098868      -0.35369037       1.15674700
O        8.77790000      -0.22226000       2.59180000      -0.80565335      -1.03426447       0.85817226
O        4.31537000       1.14451000       2.74750000       2.42127215       0.17062680      -0.13389901
O        0.41797000       2.24970000       2.86433000       1.04331459       0.91313058       1.86809747
Zn       5.53409000       1.04757000       1.11657000      -1.04150455       1.66668397       0.33518203
Zn       4.57449000       3.55584000       2.26974000       0.11039676       0.02606458      -0.08493500
Zn       7.46515000       3.08069000       2.85395000      -0.76954583       0.83767537       0.58866472
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.09212717 magmom=9.9994803 free_energy=-80.09212717 stress="-0.10369775163554804 0.02837805368006029 0.017682407327760205 0.02837805368006029 -0.0004527724413041192 -0.012665581775789199 0.017682407327760205 -0.012665581775789199 -0.03872584236625506" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.01322000       1.20902000       1.31148000      -2.09302264       1.93899371       0.64650092
Cr       1.08626000       4.14097000       2.39933000       1.57692411      -0.75367638      -0.71754176
Cr       2.68550000       1.66380000       2.95481000      -1.96139126       0.80581840       0.70828272
O        5.54628000       4.16101000       0.66477000      -0.13212090       1.71248384       0.03322885
O        1.80948000       0.81549000       1.37594000       2.73256111      -1.52548528      -0.61872974
O        7.22139000       2.15171000       1.23072000       0.47218187      -1.19966797       0.41459240
O        2.74187000       3.38856000       1.89013000       0.42690417      -2.02354593      -1.23489774
O        8.82183000      -0.35840000       2.71908000      -2.61017127       1.14978207      -0.10827544
O        4.55196000       1.13498000       2.70354000      -1.22291402       0.12375479       0.62661738
O        0.62377000       2.26442000       3.00286000      -0.12150609      -0.59133331       0.52587217
Zn       5.56118000       1.06601000       1.15571000       1.33609719      -0.45348780      -0.95141322
Zn       4.50275000       3.59046000       2.15559000       1.67869482       0.46502398       0.48311321
Zn       7.37219000       3.10329000       2.93091000      -0.08223709       0.35133987       0.19265024
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.36544379 magmom=9.9999749 free_energy=-80.36544379 stress="-0.07573546819664091 0.022865508630195586 0.0064826794594055786 0.022865508630195586 -0.01930847548165646 0.01151367201999806 0.0064826794594055786 0.01151367201999806 -0.030727391144565627" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.02765000       1.26553000       1.29441000       1.87559185      -0.77616316       1.26965420
Cr       1.07656000       4.08413000       2.37232000      -0.65379402       0.71034541      -0.25601509
Cr       2.65414000       1.66064000       2.90964000      -0.49298306      -2.20870095       1.87668131
O        5.50536000       4.17198000       0.55770000      -0.34862746       1.67669090       0.96429079
O        1.93812000       0.68402000       1.26024000       0.03499407      -0.63463313       0.45301909
O        7.37252000       2.06022000       1.38275000      -2.29664148       1.10005190      -0.04142069
O        2.71630000       3.20224000       1.91969000       1.37131564       0.79115902      -2.18007299
O        8.59596000      -0.31175000       2.80187000       0.95991024       0.26506046      -1.04172614
O        4.56896000       1.15770000       2.75936000      -0.13515809      -0.16010196      -0.34408940
O        0.72097000       2.76141000       0.19808000      -1.66742889      -0.34952466      -0.66792137
Zn       5.64250000       1.06730000       1.15362000       0.39277553      -0.22841052      -0.19498183
Zn       4.50353000       3.64291000       2.06704000      -0.06389749       0.13023936      -0.03074007
Zn       7.28779000       3.13497000       3.01604000       1.02394316      -0.31601266       0.19332219
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.6228645 magmom=9.9998916 free_energy=-80.62286453 stress="-0.011448269923475344 -0.015675519049491302 -0.0022551485105280597 -0.015675519049491302 -0.02604772577392986 0.0033005955718911468 -0.0022551485105280597 0.0033005955718911468 -0.010736298168806734" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.00213000       1.29085000       1.34431000      -0.09855230      -1.15183939       0.92840947
Cr       1.04796000       4.05435000       2.33042000       0.79535358      -0.70366131      -0.33231458
Cr       2.60718000       1.56658000       2.95049000       0.96010382      -0.80769368      -0.09948719
O        5.43211000       4.50960000       0.59633000       1.19226028      -1.76333626      -1.11910314
O        2.08448000       0.38775000       1.23766000      -1.28356815       2.13109151       0.15192148
O        7.25477000       2.10413000       1.50210000       0.67098000       1.02039425      -0.41221185
O        2.78075000       3.06563000       1.64631000      -0.50977104      -0.08983860       0.70352140
O        8.64337000      -0.19762000       2.70168000       0.29655209      -0.52803451       0.09080187
O        4.48066000       1.17013000       2.77638000       1.13700292       0.08087588      -0.33876029
O        0.63833000       2.74332000       0.24721000      -0.83233455      -0.01355042      -1.50255950
Zn       5.73276000       1.06151000       1.13563000      -1.73050477       1.75845374       0.47827676
Zn       4.50966000       3.69408000       1.99776000      -0.71451050      -0.54981340       0.78280693
Zn       7.16842000       3.65985000       0.08667000       0.11698864       0.61695219       0.66869866
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.77847355 magmom=9.9991632 free_energy=-80.778495 stress="-0.01993409450329685 0.0020784781008333637 0.00380737260225037 0.0020784781008333637 -0.032198527128826274 -0.0038739426474097755 0.00380737260225037 -0.0038739426474097755 -0.028618254938151202" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.01363000       1.25809000       1.42567000      -0.60887267       0.54252274      -1.46389444
Cr       1.06634000       3.99429000       2.26784000       0.88121449      -1.08976604      -0.42836504
Cr       2.62844000       1.44011000       2.97548000      -0.68736151       0.05268855      -1.25080234
O        5.54815000       4.52896000       0.46067000      -1.75000091       0.21878764       0.64276650
O        1.94823000       0.41183000       1.27146000       0.28266524       1.91648309      -0.30238283
O        7.25281000       2.29245000       1.51517000       0.31972110      -1.24144824      -0.16014937
O        2.69522000       2.95810000       1.56910000       1.31809230       0.78323066       1.62182447
O        8.84066000      -0.20915000       2.62433000      -1.76811343      -0.73916339       1.42263057
O        4.52079000       1.20505000       2.72712000       0.64697270      -0.19312058       0.00253383
O        0.44518000       2.74534000       0.03277000       0.73044164      -0.78560750       0.50048431
Zn       5.73628000       1.13779000       1.14240000      -0.66691083       0.70834672      -0.02603519
Zn       4.48344000       3.71414000       1.97040000      -0.66678584      -0.36548804      -0.28793121
Zn       7.16259000       3.70127000       0.19653000       1.96893774       0.19253438      -0.27067927
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.67574963 magmom=9.9998207 free_energy=-80.67574963 stress="-0.05951968923525064 -0.0030303162254207323 -0.00393820786552823 -0.0030303162254207323 -0.025727697467847113 -0.010190383705541588 -0.00393820786552823 -0.010190383705541588 -0.036780512388562746" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.02954000       1.22904000       1.42563000      -0.69009448      -0.82833547      -1.67554933
Cr       1.12150000       3.89384000       2.18220000      -0.44391682       1.30093685      -0.26519759
Cr       2.64729000       1.34956000       2.93824000      -0.36093480       2.30389477       0.45270864
O        5.40361000       4.48480000       0.43169000       0.64818347       0.41897424       1.01720723
O        1.82382000       0.65909000       1.28818000       1.41114572      -2.34703568       0.07692896
O        7.36385000       2.23770000       1.49762000      -1.43270867      -0.20945340       0.35097728
O        2.76209000       2.95277000       1.77849000       0.34292370      -0.37220289      -1.12461233
O        8.84594000      -0.35635000       2.74212000      -0.98374950       0.27768488      -0.13226927
O        4.57229000       1.21975000       2.69702000      -0.35669826      -0.36452595       0.37966585
O        0.52448000       2.19348000       2.92193000       1.02644966      -0.32128912       2.38201754
Zn       5.70059000       1.26247000       1.15027000       0.13764488      -0.45461368      -0.62974717
Zn       4.42700000       3.71584000       1.93312000       0.53600870       0.33694148      -0.21514101
Zn       7.24074000       3.75853000       0.29026000       0.16574641       0.25902397      -0.61698880
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.5819292 magmom=10.0003337 free_energy=-80.5819292 stress="-0.06046105270318523 -0.015004867470851065 0.0064352282364798325 -0.015004867470851065 -0.03275335829316827 0.011655977566739938 0.0064352282364798325 0.011655977566739938 -0.016432513693062124" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.95135000       1.16799000       1.35230000       1.80908289       0.25608042       1.30197298
Cr       1.15576000       3.84566000       2.08844000      -1.40843450       0.86299778       0.82587694
Cr       2.64707000       1.38069000       2.92437000      -0.96752314      -0.01537123       1.72106236
O        5.34416000       4.56542000       0.58096000       1.65096314      -0.06769025      -1.11269349
O        1.92067000       0.50184000       1.32869000      -0.16921143      -0.55695775      -0.62392176
O        7.28829000       2.10939000       1.55880000       0.48686154       1.56118239       0.29679790
O        2.77854000       2.90341000       1.82285000       0.52685715       0.21481908      -1.65013676
O        8.75241000      -0.42075000       2.79492000       0.59005191       1.00495241      -1.58161578
O        4.49822000       1.17527000       2.73904000       0.81798172      -0.15764909      -0.41972709
O        0.63272000       2.62429000       0.11618000      -1.07111633      -0.59232010      -0.30073618
Zn       5.65885000       1.36268000       1.12637000      -1.13528827      -1.17238181      -0.16706771
Zn       4.39934000       3.73754000       1.89503000       0.73080217       0.37927288       1.48950837
Zn       7.33343000       3.81435000       0.35789000      -1.86102686      -1.71693474       0.22068022
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.83844917 magmom=9.9998767 free_energy=-79.83846101 stress="-0.0316489403301122 -0.000470140613850605 0.007398930745900446 -0.000470140613850605 -0.03640706560233937 0.028279609096640238 0.007398930745900446 0.028279609096640238 -0.020721435907249012" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.96136000       1.09165000       1.31680000       0.33970961       0.98289677       0.47309299
Cr       1.11371000       3.82586000       2.03552000      -1.22902099      -1.73804666       1.85289272
Cr       2.60662000       1.42497000       2.98238000       0.01988867      -2.09079797      -1.11385013
O        5.59452000       4.63346000       0.56637000      -1.25773206      -0.39039495      -0.14194389
O        2.04748000       0.20382000       1.30230000       0.30265052       3.89380076      -1.26189538
O        7.29372000       2.24056000       1.68352000       0.16668182      -0.45085454      -0.37780805
O        2.75480000       2.86607000       1.60251000       1.54689462       0.79124464       1.46798957
O        8.80506000      -0.31878000       2.54969000      -0.71549575      -2.00877843       1.21512851
O        4.44106000       1.10405000       2.70653000       0.78864949      -0.16261869      -0.74904652
O        0.69773000       2.50447000       0.31712000      -1.26388909       1.39671259      -2.06134345
Zn       5.57027000       1.41310000       1.09027000       0.84602310      -0.64855481       0.57089119
Zn       4.42578000       3.79765000       1.92537000       0.80828648       0.80606428       0.59515003
Zn       7.35059000       3.80016000       0.44004000      -0.35264642      -0.38067300      -0.46925758
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.16627186 magmom=9.9999504 free_energy=-80.1662766 stress="-0.007086949442771448 0.014913919776253424 0.004945420297072906 0.014913919776253424 -0.006339812969514029 0.02953577625316451 0.004945420297072906 0.02953577625316451 -0.005124534544699805" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.98458000       1.07265000       1.30858000       0.12855330       1.01312568       0.10656802
Cr       1.02018000       3.74825000       2.04538000       2.88725235       0.33971352      -0.68579656
Cr       2.57947000       1.36838000       2.98925000       1.37355287       0.96188729      -1.68279075
O        5.62749000       4.64499000       0.48394000      -0.68358872      -0.12181443       0.57786886
O        2.12831000       0.37872000       1.13988000      -1.84976113      -0.37183680       1.03119450
O        7.40357000       2.27566000       1.75332000      -1.13002562      -1.71229540      -0.57418263
O        2.89604000       2.95459000       1.59907000      -0.74826028      -0.25876263       0.76237554
O        8.46903000       4.67193000       2.42939000      -1.48545998       0.83372930       1.14072911
O        4.43200000       0.99217000       2.54610000       0.13518763      -0.54234171       0.93965388
O        0.57119000       2.64705000       0.20672000       0.40417718      -0.58827398      -0.65336200
Zn       5.51110000       1.42777000       1.07114000       1.35785277      -0.15315047      -0.43845761
Zn       4.50912000       3.91737000       2.00600000      -0.10644072       0.68124529      -0.03632202
Zn       7.34047000       3.75115000       0.51337000      -0.28303965      -0.08122566      -0.48747834
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.3719429 magmom=10.0002062 free_energy=-80.37194295 stress="-0.03132853031205585 0.015693697032880833 0.01084139352958907 0.015693697032880833 -0.014823709696962768 0.030237013498430897 0.01084139352958907 0.030237013498430897 -0.012985138960280102" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.04143000       1.09591000       1.29354000      -0.17826098      -0.40095528       0.05875676
Cr       1.05582000       3.70277000       2.01484000       1.19466119       3.27938382      -1.19371888
Cr       2.63833000       1.35203000       2.88499000      -1.03170254       1.94938726       0.13397115
O        5.54508000       4.61973000       0.56125000       1.61465883      -0.73846946       0.63252224
O        1.86838000       0.55867000       1.16202000       0.07194784      -1.39803171       0.67128489
O        7.31949000       1.96583000       1.69305000      -1.49293134       0.89510597      -0.22374035
O        2.88999000       3.00156000       1.78097000       0.80599709      -0.63677014      -0.85613530
O        8.35987000       4.56674000       2.48130000      -0.05879282       1.39069693      -0.08750480
O        4.38086000       0.79921000       2.53564000       0.98220353       0.33328157       0.25661370
O        0.61577000       2.21274000       3.00683000      -0.27145523      -3.16804037       1.36657657
Zn       5.52430000       1.43280000       1.03769000       0.75523694      -0.15905085       0.01283787
Zn       4.58499000       4.07983000       2.08335000      -2.13352311      -0.99279238      -0.56220092
Zn       7.31576000       3.68785000       0.56857000      -0.25803942      -0.35374535      -0.20926292
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.19477564 magmom=10.0010381 free_energy=-80.19477564 stress="-0.06015430421889228 0.020481997523852526 0.005144352522061218 0.020481997523852526 -0.03840106251786345 0.01158257872389496 0.005144352522061218 0.01158257872389496 -0.0069618879624085955" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.97791000       1.11009000       1.31432000      -1.33046972      -1.04394343      -0.21411409
Cr       1.13809000       3.79442000       1.95328000      -1.34915109       0.32974456       1.12232143
Cr       2.64709000       1.42324000       2.79791000      -1.91809439      -0.99483801       2.04135082
O        5.69393000       4.49440000       0.69773000      -1.60033698       0.41408574      -1.00443387
O        1.72731000       0.45557000       1.30387000       2.67493538       0.30909775      -1.28447127
O        7.15371000       1.84707000       1.62104000       2.11999306       1.89795876       0.89750633
O        2.92139000       2.95990000       1.78573000       0.98626966       0.74512727      -1.60548033
O        8.33121000       4.69713000       2.49333000       0.24543483      -0.86783744       0.40399481
O        4.39046000       0.74365000       2.61904000       0.27402221       0.85788342      -0.13362741
O        0.61754000       1.96070000       2.98099000       0.22960873       1.49548053       0.03940712
Zn       5.55847000       1.42517000       0.99992000      -1.14979403      -0.80322299      -0.38690466
Zn       4.55864000       4.16190000       2.13106000      -0.62845774      -1.87482373       0.61198200
Zn       7.29226000       3.61953000       0.60122000       1.44604009      -0.46471242      -0.48753088
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.76352134 magmom=10.0007116 free_energy=-80.76352134 stress="-0.004192023683784863 0.016865903670787104 -0.011712460365718002 0.016865903670787104 -0.02016358054449024 0.014275483353751358 -0.011712460365718002 0.014275483353751358 -0.007377599876658992" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.90117000       1.05544000       1.31500000       2.17746022      -0.06570521      -0.30751464
Cr       1.15163000       3.90259000       1.96083000       0.32097372      -1.95785577       0.92489471
Cr       2.56248000       1.45505000       2.81594000       1.24547843       0.01704303       0.67955405
O        5.59069000       4.45012000       0.62313000       0.64012319       0.21235903       0.48638668
O        2.03626000       0.38590000       1.23460000      -0.68899963       1.93240906      -1.19959284
O        7.32638000       2.06108000       1.71261000      -1.44293857      -0.97140061       0.42169540
O        2.98846000       2.99478000       1.55573000      -1.14289862      -0.20520725       0.27297232
O        8.42182000       4.68245000       2.54531000      -0.77150090      -0.25755003       0.47211522
O        4.39480000       0.89376000       2.63280000       0.64477922      -0.12273367      -1.05605288
O        0.65200000       1.96675000       2.96788000      -0.56071792       0.70869321      -0.08129254
Zn       5.56038000       1.38438000       0.96836000       0.76802310      -0.13520076       1.40828320
Zn       4.49062000       4.13656000       2.19973000      -1.09452171      -0.79676917      -0.67289644
Zn       7.33524000       3.55017000       0.59943000      -0.09526054       1.64191814      -1.34855224
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.33111457 magmom=9.9998813 free_energy=-80.33111457 stress="0.0058865668226332915 0.010550452715730952 -0.006240377995908901 0.010550452715730952 0.004035452119362246 -0.0032767568455583846 -0.006240377995908901 -0.0032767568455583846 -0.005681064086090053" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.92460000       0.99781000       1.31010000       1.04900175       1.79484543       0.67634111
Cr       1.17992000       3.93191000       2.01483000       0.20058787      -0.11596950      -0.10304974
Cr       2.54881000       1.48657000       2.85418000       1.52364759       0.55654053      -2.21368682
O        5.54761000       4.46913000       0.64022000       0.35342096      -0.06138169       0.44681810
O        2.20452000       0.53624000       1.03339000      -2.06016965      -1.41661944       1.21836178
O        7.32673000       2.07724000       1.85045000      -0.52067341      -1.08270337      -1.43434916
O        2.78147000       3.02545000       1.41613000       1.27657853       0.66932047       1.61659816
O        8.47637000       4.62707000       2.64216000      -0.81602784       0.92519990      -0.22507772
O        4.44813000       1.05802000       2.47922000       0.14135382      -0.66941018       1.25141060
O        0.64266000       2.13569000       2.92915000      -0.45257089      -1.13439525       0.12363072
Zn       5.59867000       1.33360000       0.99922000       0.41368982       0.10926396      -0.43504832
Zn       4.36651000       4.06102000       2.23309000      -0.29961204      -0.15988584      -0.82995889
Zn       7.38662000       3.55306000       0.53460000      -0.80922651       0.58519499      -0.09198981
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.47498406 magmom=9.999795 free_energy=-80.47498406 stress="-0.034830776785480355 0.004092522069586799 -0.006373693054453039 0.004092522069586799 0.00045548216128357574 -0.008254558297946175 -0.006373693054453039 -0.008254558297946175 0.01262706550411299" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.03950000       1.02152000       1.34120000       0.35415110       1.84234230      -0.20940495
Cr       1.18994000       3.95789000       2.08733000      -1.94520281       0.77306791       0.43018701
Cr       2.63714000       1.54549000       2.78786000      -1.16255985      -0.53133677       0.05006805
O        5.56713000       4.46317000       0.77537000      -0.79181305      -0.59975908      -0.61905671
O        1.99291000       0.49971000       1.02613000      -0.07497671       0.61417954       0.83621868
O        7.26118000       1.84901000       1.73930000       1.29953017       1.61704024       0.09453148
O        2.72810000       3.10896000       1.54391000       1.89727247      -1.57906606      -1.02030912
O        8.48702000       4.74843000       2.66747000      -0.84933375      -0.49959980      -0.20916945
O        4.46145000       1.11737000       2.56243000       0.43374858      -0.82703525       0.48079648
O        0.61640000       2.18205000       2.87145000      -0.02279796      -1.04680443       0.72227457
Zn       5.67115000       1.27703000       1.01747000      -0.96005713      -0.43820955      -0.78517298
Zn       4.21464000       3.96748000       2.22326000       2.81076554       1.07561985       0.56937539
Zn       7.39904000       3.59866000       0.43912000      -0.98872661      -0.40043890      -0.34033845
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.15121574 magmom=9.9995173 free_energy=-80.15121574 stress="-0.06557138557392188 0.011248377092783503 -0.010337846860934547 0.011248377092783503 -0.028704890661203186 0.01081301722612179 -0.010337846860934547 0.01081301722612179 -0.021995661135289488" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.04727000       1.15961000       1.37982000      -1.21084591      -0.12030501      -1.75719038
Cr       1.10420000       4.00764000       2.19495000       0.43656233      -1.64821727      -0.05595273
Cr       2.68784000       1.57540000       2.70765000      -1.92452354      -2.43572796       2.09265790
O        5.43806000       4.34347000       0.79010000       0.25254016      -0.03481227      -0.87423471
O        1.76334000       0.45990000       1.19358000       3.45143217       0.66049960      -0.59056763
O        7.40361000       1.89678000       1.57368000      -2.17304916       2.23431575       0.27661097
O        2.81301000       2.96068000       1.52502000      -0.64542841       1.74935298      -1.24286656
O        8.78653000      -0.35333000       2.62466000      -1.02920601      -0.73840658       0.68179302
O        4.47098000       1.00750000       2.78503000       0.26837753      -0.80290225      -1.60249005
O        0.64123000       2.12584000       2.91663000       0.68356258       0.59533804       1.27328908
Zn       5.72212000       1.19344000       1.00077000       0.48147107      -0.34974561       1.11280577
Zn       4.20405000       3.92837000       2.24970000       2.19782600       1.03315706       0.87352995
Zn       7.35753000       3.63273000       0.32019000      -0.78871880      -0.14254646      -0.18738463
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.8274673 magmom=9.9989634 free_energy=-80.8274673 stress="-0.0034054591417490747 0.0005305088458821681 -0.020144260002923145 0.0005305088458821681 -0.011385070243311842 -0.00042873672046032647 -0.020144260002923145 -0.00042873672046032647 -0.03282853305132937" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.05827000       1.28114000       1.34164000      -0.96568508      -1.33397789       0.13193948
Cr       1.04433000       3.98733000       2.28091000       1.06945024      -0.55486325      -0.73445846
Cr       2.65764000       1.50647000       2.73035000       0.51551487       0.14835415       1.04497459
O        5.39422000       4.22534000       0.67070000       1.24743199       0.37908615       0.95609256
O        1.97440000       0.45527000       1.28626000      -0.98349022       0.26899346      -1.27912731
O        7.33054000       2.26397000       1.47934000       0.12718933      -1.77217048       0.09474741
O        2.70203000       3.00444000       1.39371000       1.40835678       0.75442172       2.07438149
O        8.67410000      -0.36802000       2.67297000       0.27989657       1.31883846       0.41687539
O        4.47845000       0.78961000       2.68980000       0.39021745       0.24010238      -0.74849849
O        0.65966000       2.65718000       0.05545000      -0.77459770      -0.42439465      -0.92117754
Zn       5.77228000       1.10244000       1.03200000      -0.24663365       0.13093492       0.67217683
Zn       4.30273000       3.94752000       2.30871000      -1.23590197      -0.26231801      -1.53477915
Zn       7.27529000       3.65908000       0.20831000      -0.83174860       1.10699305      -0.17314679
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-81.2034474 magmom=10.0003719 free_energy=-81.2034474 stress="-0.02013732253432218 -0.0033869646888808227 0.0015223117341346243 -0.0033869646888808227 -0.01572899023917651 -0.010216235480846683 0.0015223117341346243 -0.010216235480846683 -0.015845063303522647" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.00550000       1.30573000       1.31399000       0.24795472      -1.07150582       0.80482346
Cr       1.04910000       3.95076000       2.30175000       0.77382736       0.93103985      -0.70942692
Cr       2.66467000       1.46201000       2.80440000       0.34082183       0.41562681       0.62374592
O        5.52618000       4.23508000       0.71651000      -1.04856651       0.81191046       0.27398822
O        1.98371000       0.46463000       1.21678000      -0.77031800       0.69018548      -0.13117981
O        7.29979000       2.23962000       1.42585000       0.34705406      -0.65838600       0.01831404
O        2.78550000       3.11991000       1.62422000      -0.00083756      -1.54564645      -0.14174023
O        8.72403000      -0.21039000       2.75608000      -0.41276173      -0.76673420      -0.77589777
O        4.47556000       0.71418000       2.48399000       0.31393186       0.92922033       1.07893914
O        0.65750000       2.64160000       0.00749000      -0.35451032      -0.10228257      -0.03453200
Zn       5.80474000       1.04059000       1.08843000      -0.45846581       0.50039026      -0.42399873
Zn       4.33389000       3.94665000       2.29731000       0.04217283      -0.34518761      -0.09932740
Zn       7.18580000       3.72340000       0.11405000       0.97969726       0.21136948      -0.48370792
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.76999686 magmom=9.9996391 free_energy=-80.76999687 stress="-0.05694848556986259 -0.0032349979725780804 0.020589474201370146 -0.0032349979725780804 -0.04923233953483489 0.004394187918236286 0.020589474201370146 0.004394187918236286 -0.020771188861427183" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.02977000       1.25756000       1.32678000       1.49271593      -0.52972309      -0.52622094
Cr       1.10575000       3.96797000       2.27825000       0.06044837       0.55316927      -0.46653241
Cr       2.69575000       1.44456000       2.91214000      -1.60531139      -1.08773864       1.00387050
O        5.51865000       4.36042000       0.81456000       0.22013399      -1.29351094      -0.97529125
O        1.81381000       0.52509000       1.14573000       1.53079844      -0.41123982       0.79006839
O        7.33836000       2.06295000       1.39761000      -1.46164626       2.10775533       0.33610879
O        2.80278000       2.96476000       1.88399000       0.77735146       1.32162120      -2.10600936
O        8.78377000      -0.20987000       2.67719000      -1.24451232      -1.57407535      -0.37200100
O        4.48812000       0.84117000       2.52609000       0.46355247      -0.47568179       1.07077337
O        0.68740000       2.14650000       2.92760000      -0.20566926      -0.00773989       1.35327212
Zn       5.80844000       1.01957000       1.12218000      -0.66421133       1.80753521      -0.40792186
Zn       4.35520000       3.93088000       2.27454000      -0.23585378       0.21552365       0.59271247
Zn       7.23353000       3.29469000       3.01596000       0.87220368      -0.62589514      -0.29282881
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.76324043 magmom=9.9988409 free_energy=-80.76324043 stress="-0.041683630239625576 -0.017779605076109723 0.010056810198587564 -0.017779605076109723 -0.024580704429662342 0.011978187267779161 0.010056810198587564 0.011978187267779161 -0.021109464088367755" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.00934000       1.17239000       1.32675000      -1.44613624       0.99927884      -0.43955601
Cr       1.18448000       4.01385000       2.23047000      -0.53145112      -2.24396355       0.14377577
Cr       2.57350000       1.89341000       0.07255000      -0.33934591       1.51160594      -0.77566980
O        5.50704000       4.29880000       0.74436000      -0.16291589       0.48567680       0.19762565
O        1.84801000       0.45545000       1.20315000       0.92122663       0.68650545       0.28551664
O        7.25441000       2.20349000       1.40239000       0.78642693      -1.33158904      -1.17645721
O        2.82444000       2.93109000       1.82795000       0.44337406       0.00368442      -0.39730887
O        8.37291000       4.71406000       2.46218000       0.92361654       2.63404229       0.66849551
O        4.52726000       0.93809000       2.84711000      -0.33055552      -0.76127984      -0.99694349
O        0.59975000       2.18754000       3.00432000       0.64766653      -1.18554107       0.20449268
Zn       5.76831000       1.09004000       1.13928000      -0.21182610       0.33413769       0.71457737
Zn       4.37564000       3.92324000       2.28247000      -0.12149316       0.10307955       0.04511921
Zn       7.23404000       3.34393000       2.85875000      -0.57858673      -1.23563746       1.52633255
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.21817267 magmom=9.9996231 free_energy=-80.21817301 stress="-0.05571027119059557 -0.00457951360963961 0.004418648292636477 -0.00457951360963961 -0.030443420261397437 0.013594703534697841 0.004418648292636477 0.013594703534697841 -0.020491363108024203" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.05377000       1.14339000       1.29775000       1.30963856       1.16939831      -0.93214581
Cr       1.23825000       3.93407000       2.18462000      -0.84905849      -1.29136189       0.45154684
Cr       2.52194000       1.89849000       0.22869000       0.04844010       0.28459967      -3.50943563
O        5.50540000       4.28857000       0.69189000       0.72763318       0.62011168       0.73777657
O        2.03340000       0.42547000       1.33292000      -0.45420205       0.97396727       0.23681339
O        7.33250000       2.15554000       1.19824000      -0.52239529       0.03070958       0.19893764
O        2.86426000       2.98538000       1.69534000       0.62663113       0.09095934       1.88211223
O        8.88782000      -0.36836000       2.34826000      -1.77799838      -1.43152261       2.44101316
O        4.42761000       0.90135000       2.98423000       0.82910293      -0.67943937      -1.61376338
O        0.55601000       2.58114000       0.07773000       0.51961342       0.43203881      -0.80702959
Zn       5.71140000       1.19815000       1.20276000      -0.38288259      -0.37872016       0.81840097
Zn       4.38228000       3.92280000       2.29615000      -0.55089534       0.42446087      -0.34653899
Zn       7.22117000       3.33898000       2.74971000       0.47637283      -0.24520150       0.44231261
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.44325055 magmom=10.0000314 free_energy=-80.44325063 stress="-0.06791647779485561 0.006327051548747702 0.01879478585511014 0.006327051548747702 -0.013648422506053835 -0.010638603165666666 0.01879478585511014 -0.010638603165666666 0.011944908215202938" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.03950000       1.16007000       1.23190000       1.85309561      -1.30714716       1.11421922
Cr       1.22879000       3.78569000       2.15354000      -1.70769035       2.66771194       0.41751767
Cr       2.50886000       1.92924000       0.20070000       2.19512100      -0.69039798      -1.68076412
O        5.62123000       4.41475000       0.78929000       0.00025514      -0.30230875      -0.12966050
O        2.10286000       0.51901000       1.52545000      -1.29922161      -0.72726514      -0.88827500
O        7.36104000       2.05776000       0.96131000      -1.23294035       1.42950059       0.80531998
O        2.89106000       2.97835000       1.85688000       0.96827527      -1.27241256      -0.12901735
O        8.89234000      -0.38177000       2.61320000      -0.63871294      -0.49181279      -0.50606328
O        4.37753000       0.75593000       2.77881000       1.76465288       0.20280742       0.39815408
O        0.71901000       2.55881000       0.02794000      -2.00777003       0.40262950       0.41641703
Zn       5.63518000       1.29097000       1.32015000      -0.71893956      -0.69948622      -0.43625441
Zn       4.37680000       3.95322000       2.30049000       0.89442935       0.98657995       0.48992224
Zn       7.22181000       3.31222000       2.67244000      -0.07055442      -0.19839881       0.12848445
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.2091215 magmom=10.0005084 free_energy=-80.2091215 stress="-0.015470935880729089 -0.01944293735508739 0.03434534278282236 -0.01944293735508739 -0.05393065105821822 0.0058895220523742155 0.03434534278282236 0.0058895220523742155 -0.013846206012495074" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.04757000       1.12385000       1.22312000      -1.20003596       0.32381391       1.93890729
Cr       1.13908000       3.78276000       2.14727000       0.22375945       1.04646042       0.20333011
Cr       2.60473000       1.90160000       0.07280000      -0.47102537      -1.69700476       1.65998020
O        5.71797000       4.48295000       0.87152000      -0.77990694      -0.42518782      -0.30847279
O        1.93842000       0.46625000       1.55659000       0.44305114       0.04581195      -1.76630838
O        7.25027000       2.18146000       0.91824000       0.38933187      -0.46784218       0.89776624
O        2.95032000       2.82604000       1.98872000       0.64708683       1.90970969      -2.13560707
O        8.49215000       4.68520000       2.79103000       0.19581559       0.56653941      -1.64529020
O        4.50956000       0.68859000       2.71762000      -1.55002695       0.80270414       1.90649489
O        0.64367000       2.62519000       0.04167000       0.03971880      -1.31769975       0.60436492
Zn       5.54935000       1.35016000       1.39643000       1.91186340       0.13628573      -1.87380792
Zn       4.41799000       4.02060000       2.32419000       0.92333807      -0.73286080       0.13853172
Zn       7.21598000       3.27049000       2.60699000      -0.77296991      -0.19072992       0.38011100
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.2361368 magmom=10.0008187 free_energy=-80.23614258 stress="-0.06567928311639985 0.0183822070848183 0.01349757071052625 0.0183822070848183 -0.015088410064259502 0.00019526049496577453 0.01349757071052625 0.00019526049496577453 -0.005986618694517404" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.05206000       1.09556000       1.31620000      -1.43295462       0.00064529       0.41123532
Cr       1.06615000       3.84006000       2.16478000       2.58317966      -2.16158505      -0.16309121
Cr       2.74801000       1.30852000       3.02442000      -4.47872237       2.35662318       0.28991878
O        5.65910000       4.47216000       0.87069000       0.27599056       0.11867036      -0.47428614
O        1.85992000       0.37405000       1.29629000       1.74858810       0.91735862      -0.02815300
O        7.24098000       2.20180000       1.04633000       0.51189871      -1.13014413      -0.50672540
O        3.01146000       2.89436000       1.78871000      -0.31375890      -0.23992528       0.05976247
O        8.53826000       4.71580000       2.64705000      -2.52311235       0.95932019       0.47802367
O        4.43257000       0.77681000       2.97905000       2.76874499      -0.98821545      -1.60488542
O        0.59870000       2.53884000       0.13525000       0.89670026       0.29385139      -1.12674631
Zn       5.55321000       1.40103000       1.38740000       0.65689669      -0.73164673       0.51886962
Zn       4.50675000       4.05818000       2.36034000      -0.78573959      -0.72784962       0.17415933
Zn       7.17343000       3.22387000       2.57608000       0.09228885       1.33289723       1.97191829
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.22715709 magmom=9.9991296 free_energy=-80.22715953 stress="-0.027562474752596267 0.011786183117920578 -0.004041924926333316 0.011786183117920578 -0.01517902476186226 0.02219237577705141 -0.004041924926333316 0.02219237577705141 -0.0056333535783921985" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.02994000       1.08639000       1.42404000       1.71760705       0.60796327      -2.58059125
Cr       1.11230000       3.81225000       2.18099000       0.84341996       0.51168229      -0.62182371
Cr       2.61782000       1.33951000       2.96850000       2.00008291       1.05431343      -1.20800104
O        5.66747000       4.45259000       0.80170000       0.75687647      -0.67431463       0.88598016
O        2.01303000       0.35176000       1.05615000      -0.87115876      -0.27917073       1.76244628
O        7.39483000       2.00886000       1.13206000      -1.16590594       1.48682275       0.45067331
O        2.93236000       2.95034000       1.57607000       0.27574324      -0.06453224       1.31046244
O        8.70656000      -0.34478000       2.51888000       0.12703295      -2.09044866       1.75572355
O        4.55691000       0.79297000       2.92951000      -0.58846940       0.28602764      -1.19856436
O        0.73736000       2.51546000       0.03338000      -1.59334576       0.03030105      -0.13816491
Zn       5.60832000       1.41837000       1.40226000       0.00085326      -0.74411715       0.25414758
Zn       4.56070000       4.05407000       2.39908000      -2.22558721      -0.61749096      -1.14781498
Zn       7.12263000       3.23110000       2.64119000       0.72285122       0.49296394       0.47552695
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.1271851 magmom=10.0000975 free_energy=-80.12719741 stress="-0.052219807044883826 0.008065769161921352 0.033969935039261816 0.008065769161921352 -0.02258536826728361 0.0023612464886118506 0.033969935039261816 0.0023612464886118506 -0.008258971581667957" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.04254000       1.07019000       1.41165000       0.90620722      -1.62991920      -2.18227280
Cr       1.21831000       3.80819000       2.17002000      -1.96751911       2.17616751       0.06995221
Cr       2.58298000       1.43863000       2.85427000       1.21184086      -1.47227951      -0.17131614
O        5.75383000       4.33357000       0.91741000      -1.95123117       0.41060755       0.40125585
O        2.01000000       0.29363000       1.09103000      -0.52559005       1.53631260       0.54052760
O        7.41096000       2.04692000       1.27919000      -0.98504007       0.92647207      -0.18724417
O        2.81607000       2.96341000       1.61079000       2.39114770      -0.34663612      -0.11777510
O        8.28425000       4.73155000       2.64004000       1.78894803       0.98853006       0.19892158
O        4.48812000       0.83436000       2.65240000      -0.40580717      -0.54779721       1.68170210
O        0.74120000       2.06156000       2.85811000      -0.66016276      -0.94085426       1.66536506
Zn       5.68346000       1.39868000       1.42213000       0.05313577      -0.51155275      -1.76663991
Zn       4.50783000       4.01584000       2.39168000      -1.08446884      -0.10127336       0.10765853
Zn       7.10914000       3.26027000       2.74492000       1.22853959      -0.48777738      -0.24013481
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.05709414 magmom=10.0001435 free_energy=-80.05709414 stress="-0.04853849074465287 0.001775657885071044 0.01877428810250681 0.001775657885071044 -0.034821663795183 -0.019809796890028368 0.01877428810250681 -0.019809796890028368 -0.04125493519372169" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.00002000       0.98711000       1.29310000      -0.21872634       3.05232039       1.31676951
Cr       1.24536000       3.89794000       2.16195000      -0.68504614      -1.46388938       0.34191908
Cr       2.63102000       1.46659000       2.73202000      -1.98836573      -0.94471683       2.29789547
O        5.57558000       4.30847000       1.05516000       1.03416161       1.09453236      -2.23431517
O        1.87092000       0.41563000       1.24303000       1.34369413       0.98495638      -0.97842498
O        7.33479000       2.23058000       1.34459000       0.44435507      -1.07356880      -1.12331869
O        2.94682000       2.96408000       1.68550000      -0.18490645       0.53596668      -1.50303282
O        8.95711000      -0.44146000       2.73971000      -2.14369991      -1.28219416      -1.91414302
O        4.35003000       0.79347000       2.66545000       2.46492664      -0.53986625       0.36295792
O        0.55258000       2.05096000       2.86981000       1.51132547       0.00030333       0.70371384
Zn       5.73923000       1.33855000       1.35942000      -1.65690151      -1.22946008      -0.47941282
Zn       4.38314000       3.96811000       2.39752000      -0.52094001       0.25926210       1.80311394
Zn       7.15366000       3.28206000       2.86185000       0.60012316       0.60635427       1.40627773
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-81.0734499 magmom=9.999628 free_energy=-81.0734499 stress="-0.036510253695246034 0.012382845569231766 -0.0031662200372559574 0.012382845569231766 -0.01486712887378565 -0.016085269361334073 -0.0031662200372559574 -0.016085269361334073 -0.005307718568352237" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.01287000       1.06016000       1.23592000      -0.35011201       1.48617271       0.42025205
Cr       1.23672000       3.91368000       2.16327000       0.57971189      -1.11530712      -0.66005511
Cr       2.61971000       1.44945000       2.74149000       0.98415813       0.42625690       2.35123199
O        5.53859000       4.46243000       0.82323000       0.01171875      -0.66807364       0.38440831
O        1.91731000       0.56894000       1.24214000       0.48562670      -1.39761557      -1.54317699
O        7.39092000       2.19323000       1.22685000      -0.74592419      -0.18897381       0.61029722
O        2.93305000       2.98109000       1.54672000      -0.13719222      -0.00865142      -0.14287524
O        8.58458000       4.65831000       2.58263000      -1.80442865       1.30762859       0.30230495
O        4.49471000       0.73370000       2.77604000      -0.59334569       0.87576173      -0.32859112
O        0.68115000       2.05764000       2.96926000       0.49314153      -0.04755975      -0.49377742
Zn       5.71485000       1.23440000       1.27855000      -0.08226706       0.04204535      -0.04683482
Zn       4.27202000       3.94553000       2.47536000       0.81268758       0.27494046      -0.45699392
Zn       7.21687000       3.31484000       3.01074000       0.34622522      -0.98662443      -0.39618991
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-81.0549768 magmom=9.9990017 free_energy=-81.0549768 stress="-0.041909638443277435 0.018091468988935083 -0.0009360397040690609 0.018091468988935083 -0.007496625655417878 -0.0008579485445953151 -0.0009360397040690609 -0.0008579485445953151 0.008783600532738469" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.00533000       1.20120000       1.22071000       0.78019632      -0.98792753      -0.41908756
Cr       1.23408000       3.87748000       2.13026000      -1.26377153       1.29774051      -0.42014957
Cr       2.66177000       1.44162000       2.84165000       0.64115519      -0.71018134      -0.91402433
O        5.53745000       4.46400000       0.70007000      -0.25590913      -0.80117402       1.07884725
O        2.02626000       0.46175000       1.08490000      -0.47291544       0.03232938       0.55876764
O        7.35700000       2.12561000       1.23551000      -0.30521953       0.79634769       0.62496240
O        2.83503000       2.98413000       1.46779000       1.72129858       0.31141936       1.23846203
O        8.40479000       4.77810000       2.44060000       0.42061247       0.47806595       0.68231404
O        4.48923000       0.85063000       2.78733000       0.25279131      -0.11909967      -0.70380209
O        0.85462000       2.08808000       2.93915000      -1.99838849      -0.23690848      -0.21255778
Zn       5.68879000       1.15538000       1.21884000       0.18138995       0.48588938       0.39591080
Zn       4.21684000       3.94391000       2.51698000      -0.05509571       0.13176145      -1.39730388
Zn       7.19339000       3.80050000       0.09279000       0.35385601      -0.67826268      -0.51233895
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.97376992 magmom=9.9975655 free_energy=-80.97376992 stress="-0.021304569531763826 -0.015126874749862785 0.003266666116614951 -0.015126874749862785 -0.007152878297698351 0.009000191266553277 0.003266666116614951 0.009000191266553277 -0.007153750742085477" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.02262000       1.27797000       1.18599000      -0.20803350      -1.14568447      -0.81150353
Cr       1.16187000       3.90847000       2.07061000      -0.53652477       0.57421039       0.06947291
Cr       2.72604000       1.41107000       2.89858000      -1.57912586       0.51762522      -0.61314334
O        5.47510000       4.30145000       0.81840000      -0.22927442       0.48539471       0.02087889
O        2.01679000       0.33031000       1.03310000       0.13926098       1.84795142       0.20868078
O        7.32533000       2.17997000       1.38844000       0.07211270       0.07311122       0.23863694
O        2.90935000       3.00330000       1.63213000      -1.20164711      -1.38449728      -0.72080094
O        8.76700000      -0.20493000       2.42279000      -0.21272314      -1.44435676       0.86667944
O        4.49880000       0.95487000       2.66119000       0.99049320      -1.08414736       0.69371882
O        0.72887000       2.12421000       2.82682000       0.22185845      -0.09603464       0.84633994
Zn       5.67995000       1.11033000       1.18165000       0.81720937       0.38122839      -0.57823015
Zn       4.18008000       3.95356000       2.48787000       2.26803101       0.91645076       0.22037272
Zn       7.26807000       3.74530000       0.15544000      -0.54163691       0.35874840      -0.44110247
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.35136478 magmom=9.9998099 free_energy=-80.35136478 stress="-0.0007470667056684092 -0.013488702986571503 0.012836138920646022 -0.013488702986571503 -0.02983872280955456 0.014617421360390383 0.012836138920646022 0.014617421360390383 -0.050792931630325285" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.02194000       1.29005000       1.11249000      -0.38182225      -0.24722798       1.52194744
Cr       1.03888000       3.99577000       2.00385000       0.96075790      -1.31299980       0.31863785
Cr       2.72884000       1.40335000       2.92141000      -0.81372512      -0.59148789       0.36964436
O        5.36621000       4.19393000       0.97045000       1.42549749       0.54680637      -1.75097913
O        1.94883000       0.44455000       1.04281000       0.28363176       0.48472118       0.52032222
O        7.35674000       2.22511000       1.59897000      -0.68546660      -1.08227637      -1.67664772
O        2.73764000       2.82150000       1.75484000       1.35486629       2.54863603      -1.61097347
O        8.80905000      -0.23781000       2.55521000      -1.39477325      -0.58852547      -0.70590958
O        4.61308000       0.86809000       2.67578000      -1.25780508       0.09975489       0.23499111
O        0.58428000       2.19355000       2.80507000       0.65268099      -0.23675104       0.95326265
Zn       5.72321000       1.08278000       1.10392000       1.30024541       0.69582458       0.56250795
Zn       4.24166000       4.00452000       2.44915000      -0.43816859      -0.97256112       0.47562461
Zn       7.33408000       3.69310000       0.21351000      -1.00591895       0.65608661       0.78757171
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.39759341 magmom=9.9996177 free_energy=-80.39759341 stress="-0.04527936953279003 -0.0005042019397316124 0.0077590640249092825 -0.0005042019397316124 -0.024808988050364144 0.00199355766931935 0.0077590640249092825 0.00199355766931935 -0.0036868428881770394" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.02343000       1.28153000       1.10287000      -0.26449597      -0.54087829       1.79211853
Cr       0.93472000       4.03913000       1.94110000       1.75060215      -1.66947152       0.10986555
Cr       2.68431000       1.40594000       2.95138000      -1.69590997       2.27922403      -0.59694780
O        5.53428000       4.19594000       0.80953000      -0.25117406       0.62742159       0.16109280
O        1.83433000       0.63273000       1.19294000       0.58214268      -0.96332813       0.16005939
O        7.31208000       2.02752000       1.54869000       0.13433788       1.00674990       0.30076120
O        2.65458000       2.98744000       1.64382000       2.14439249       0.53125908       0.28553876
O        8.68090000      -0.42216000       2.61099000      -0.67771857       1.48974221      -0.36739114
O        4.43893000       0.75609000       2.79645000       1.14122036       0.04545949      -0.44360211
O        0.54149000       2.27268000       2.95203000       0.07240014      -0.64538775      -0.36147237
Zn       5.86670000       1.08500000       1.01452000      -1.59721569      -0.62882759       0.18846607
Zn       4.32952000       4.02817000       2.41499000      -0.69434631      -1.25603665      -0.97287409
Zn       7.35961000       3.65183000       0.33375000      -0.64423513      -0.27592636      -0.25561479
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.9271072 magmom=9.9990487 free_energy=-79.9271072 stress="-0.04819361765586437 0.0055354017371516 -0.011191092528267657 0.0055354017371516 -0.02832516380581054 -0.010372219219939824 -0.011191092528267657 -0.010372219219939824 0.004763764862695967" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.96511000       1.25026000       1.20711000       1.18381973      -1.67970253       0.86720571
Cr       0.92495000       3.99230000       1.88736000       1.12811609      -0.36259593       0.84970704
Cr       2.57224000       1.51513000       2.96371000       0.89575727       0.97856451       0.38747692
O        5.65414000       4.33760000       0.61922000      -0.93228671      -0.19791706       0.86253120
O        1.78506000       0.64178000       1.39887000       0.61982343       0.47460962      -1.51347572
O        7.35109000       2.00873000       1.53546000      -1.54723498       1.36359059       1.11357678
O        2.85044000       3.29587000       1.53197000      -1.16106987      -1.99600159       0.09951398
O        8.54579000      -0.38492000       2.54739000       0.97135449       0.70886512      -0.14482214
O        4.33250000       0.71010000       2.83653000       0.93019052       0.52683689      -0.13511880
O        0.45694000       2.78397000       0.04424000       0.28135468      -0.34812739      -0.72991119
Zn       5.93386000       1.05276000       0.93041000      -2.34160274      -0.04345039      -0.05608751
Zn       4.38515000       3.98987000       2.34230000      -0.19063029      -0.01582643      -0.75657241
Zn       7.36319000       3.59909000       0.45532000       0.16240837       0.59115458      -0.84402387
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.11715884 magmom=10.0004949 free_energy=-80.11715884 stress="-0.00867420891653046 0.006909366037604835 -0.005980394930001964 0.006909366037604835 -0.03879281223624756 0.0075923801733707086 -0.005980394930001964 0.0075923801733707086 -0.021129438640227097" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.96092000       1.15089000       1.33160000       0.57467058       2.70779377      -0.87093693
Cr       0.99085000       3.94348000       1.87985000       0.20269843       1.06641244       0.92298891
Cr       2.53742000       1.64014000       2.97584000       1.26510786      -1.95818743      -1.19062757
O        5.58263000       4.37126000       0.64250000       0.24303500      -1.04184445       0.37169491
O        1.83196000       0.65181000       1.36912000       0.17700900       0.28960674      -1.12047347
O        7.27769000       2.17422000       1.74829000      -0.45902507      -1.65288764      -0.33066729
O        2.77189000       3.21616000       1.49678000       0.87965766      -0.41502744       1.56006026
O        8.67303000      -0.25953000       2.46126000      -0.56993017      -2.16755612       1.83412184
O        4.35561000       0.80493000       2.82723000       0.27498178       0.16500267      -0.68696401
O        0.53037000       2.78076000       0.03144000      -0.80041345      -0.49000441      -0.26097389
Zn       5.86568000       1.03407000       0.86383000      -0.67387058       2.15756129       1.23520274
Zn       4.41207000       3.95242000       2.23819000      -0.77302409       0.33036141      -0.57758638
Zn       7.37151000       3.58890000       0.50794000      -0.34089694       1.00876917      -0.88583914
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.55413267 magmom=10.0000184 free_energy=-80.55413267 stress="-0.020866460748445344 0.008350202834266698 0.005200321544974076 0.008350202834266698 -0.004905398030384242 0.011530157019003232 0.005200321544974076 0.011530157019003232 -0.0056339232284471" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.98262000       1.16242000       1.42218000      -0.11674781       0.65516149      -0.38052985
Cr       1.07352000       3.96249000       1.92474000      -0.19447317       0.80635207       0.77566969
Cr       2.59668000       1.63383000       2.92720000      -0.34809622      -2.86640656       0.41835228
O        5.53624000       4.23384000       0.72017000       0.17878990       1.26444202      -1.36954608
O        1.87638000       0.65523000       1.18006000      -0.15713781      -0.29806126       0.53935715
O        7.12786000       2.00615000       1.88025000       1.31442526      -0.28565148      -0.98654939
O        2.72872000       3.02505000       1.69309000       1.98151340       1.53739446      -1.19530656
O        8.43793000       4.74469000       2.62266000      -1.06386314       0.64852085       0.31407432
O        4.38361000       0.95958000       2.67778000       0.80368863      -0.76037103      -0.57849162
O        0.61040000       2.26491000       2.99867000      -0.71327865      -0.78780300       0.47173684
Zn       5.76152000       1.12107000       0.86506000      -0.87153024       0.36137542       0.64368412
Zn       4.40089000       3.93179000       2.12115000      -0.60636258       0.00943402       1.42242013
Zn       7.36753000       3.63216000       0.51381000      -0.20692757      -0.28438699      -0.07487104
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.70447945 magmom=9.9993611 free_energy=-80.70447945 stress="-0.04570818259938998 -0.002128051518001529 -0.009366800560668874 -0.002128051518001529 0.003201102564734167 -0.0025759934306987986 -0.009366800560668874 -0.0025759934306987986 0.009623517001703089" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.05662000       1.20311000       1.46184000       0.48208552      -1.52015511      -1.26338965
Cr       1.13818000       4.01630000       2.02186000      -0.14631786      -1.23551073       0.82308292
Cr       2.65659000       1.47308000       2.87705000      -0.75456384       0.53193719       0.17068106
O        5.50600000       4.32586000       0.56057000       0.21835156       0.30250009       0.01221682
O        1.87733000       0.57661000       1.13404000       0.67152454       0.46444813       0.81682990
O        7.24448000       1.78391000       1.80953000      -0.91553546       1.66622692      -0.11760499
O        2.85880000       3.04985000       1.72936000      -1.41274435      -1.05301035      -1.34863030
O        8.46430000       4.66295000       2.79197000      -0.56047934       1.52461854      -0.54651073
O        4.46088000       0.98316000       2.44352000      -0.06074047      -0.77870219       0.69778671
O        0.54017000       2.19139000       3.01913000       0.82315192      -0.08005009       0.87970482
Zn       5.63017000       1.22675000       0.89982000       0.44198508      -0.04127355      -0.35924733
Zn       4.38068000       3.92348000       2.07634000       1.71791030       0.97162252       0.51141978
Zn       7.35297000       3.65633000       0.51500000      -0.50462760      -0.75265137      -0.27633902
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.89498934 magmom=10.0005164 free_energy=-80.89498934 stress="-0.019073432400193966 0.004874013494280543 -0.018327149459551023 0.004874013494280543 -0.0014788043335802496 -0.010074241329236603 -0.018327149459551023 -0.010074241329236603 -0.014384217133622028" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.02667000       1.17606000       1.45056000       0.36579143      -0.09967263      -0.10170313
Cr       1.18214000       4.00020000       2.16475000      -0.93559205      -1.96413048       0.60768855
Cr       2.67245000       1.34992000       2.84394000      -1.48970470       2.43039141       0.84366436
O        5.54962000       4.48271000       0.42198000       0.22748385      -0.46579190       1.31037935
O        1.95413000       0.50312000       1.27139000      -0.00951242       0.16161184      -1.01878375
O        7.25888000       1.90174000       1.70146000      -0.92477939       1.50384183      -0.10036082
O        2.74484000       2.96396000       1.53353000       2.02409833      -0.09310636       0.63575711
O        8.82914000      -0.33315000       2.78194000      -0.36241860      -0.88689852      -0.19947980
O        4.44613000       0.85944000       2.39639000       0.03668590      -0.40020192       0.75195354
O        0.52856000       2.62630000       0.12142000       0.23627844       0.35869198      -0.47741887
Zn       5.53732000       1.32077000       0.91023000       1.47455189      -0.06867773      -0.39886610
Zn       4.41544000       3.95165000       2.05782000      -0.76729304      -0.20304504      -1.26932361
Zn       7.31977000       3.64020000       0.50132000       0.12441036      -0.27301249      -0.58350684
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.81708193 magmom=10.0009199 free_energy=-80.81708193 stress="-0.0019302982516720044 -0.002162021050007822 -0.011805513190272114 -0.002162021050007822 -0.030432553313413074 0.013898476941250848 -0.011805513190272114 0.013898476941250848 -0.022794430449100213" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.02019000       1.13915000       1.42119000      -0.35088126       0.90675778      -0.07882610
Cr       1.18261000       3.87541000       2.32581000       0.35061283       0.11529876      -0.84915565
Cr       2.61878000       1.37261000       2.84749000       0.21510489       0.52346367       0.60374678
O        5.60789000       4.56001000       0.53331000      -0.67447083      -0.02025245      -0.17354233
O        1.97627000       0.38964000       1.29731000      -0.92861326       0.39967634      -0.82807286
O        7.14628000       2.25103000       1.60425000       0.90892468      -2.47633313       1.25294733
O        2.87043000       2.86791000       1.51004000       0.47844060       0.57104152       1.25588544
O        8.84277000      -0.28748000       2.71896000      -0.57906898      -1.27302940       0.62318544
O        4.35585000       0.68819000       2.52076000       0.55790813       0.57649242      -0.44474745
O        0.65799000       2.62852000       0.13920000      -0.91191996      -0.71711518      -0.40504893
Zn       5.52203000       1.40505000       0.90283000       0.54716945      -0.77934316       0.71885806
Zn       4.42880000       3.97575000       1.98588000       0.25932856      -0.07412106       0.22223886
Zn       7.29097000       3.61943000       0.44970000       0.12746515       2.24746389      -1.89746859
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.53577597 magmom=10.0013793 free_energy=-80.53577597 stress="-0.036955771792772374 0.0011106881768824274 0.010030611588861852 0.0011106881768824274 -0.03479349492203001 0.017106701080380666 0.010030611588861852 0.017106701080380666 -0.013789845484680787" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.02841000       1.13177000       1.39120000      -1.33420656      -1.12918736       0.00464400
Cr       1.18757000       3.76237000       2.43822000       0.61419295       2.61657016      -1.55046330
Cr       2.59507000       1.43202000       2.89058000       0.71800269      -2.65559797       1.21884752
O        5.56590000       4.62623000       0.61178000       0.62653669      -0.16112080      -1.24354478
O        1.80038000       0.30632000       1.21466000       1.19943103       1.10775441       0.72450792
O        7.23960000       2.18248000       1.67731000       0.08852338      -0.70573616      -1.11371241
O        3.01052000       2.83882000       1.74484000      -1.36661126       0.83751254      -1.18930821
O        8.48119000       4.70827000       2.74430000      -0.60806482       0.71138736       0.07817275
O        4.28938000       0.67522000       2.58845000       1.11483022       0.54522803      -0.25711156
O        0.64394000       2.53959000       0.03776000      -1.07415768      -1.12283615       0.77716252
Zn       5.54527000       1.45176000       0.93218000       0.25894892      -0.82960400       0.54052390
Zn       4.45540000       3.99980000       1.92443000       0.12170946       0.36404611       1.52994480
Zn       7.26431000       3.69589000       0.31197000      -0.35913503       0.42158383       0.48033684
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.38789672 magmom=10.0005805 free_energy=-80.38793668 stress="-0.07943323448725237 0.027884712559151086 0.0067867379406464 0.027884712559151086 -0.02052547212527644 -0.004023631337711753 0.0067867379406464 -0.004023631337711753 -0.008617056728181662" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.04534000       1.05046000       1.35904000       0.96209428      -1.46284644       0.14326445
Cr       1.20240000       3.78922000       2.48788000      -0.42177172       0.23065097      -0.69248344
Cr       2.62714000       1.35966000       3.00397000      -1.73526704      -0.19949056       0.23775091
O        5.58774000       4.66163000       0.45377000      -0.76682406      -0.68865976       0.48914594
O        1.79862000       0.33203000       1.24162000       1.84815200       0.26259915       0.58547813
O        7.36640000       1.90370000       1.61840000      -2.68650790       1.98707780       0.23486955
O        2.83257000       2.93069000       1.85790000       1.36382175      -0.06348468      -0.93251016
O        8.50441000       4.62358000       2.75512000      -0.59369672       1.06930094      -0.56784767
O        4.37545000       0.83070000       2.59769000       1.42382042      -0.04469486      -0.37316393
O        0.59004000       1.84713000       3.01594000       1.05331157       1.68430920       0.66743832
Zn       5.59418000       1.45816000       1.00136000       0.32832236      -0.51734032       0.14522178
Zn       4.49517000       4.04397000       1.93323000      -0.98157405      -0.01067979       0.19177980
Zn       7.21260000       3.80527000       0.15402000       0.20611911      -2.24674164      -0.12894369
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.10655986 magmom=9.9996861 free_energy=-80.10655986 stress="-0.05862297360393489 0.003286387294411331 -0.002148553982944251 0.003286387294411331 -0.01406829741951007 0.0016842120056979927 -0.002148553982944251 0.0016842120056979927 -0.030971745596451536" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.94881000       0.93884000       1.35769000       1.30646791       3.26225012       0.58683920
Cr       1.19941000       3.85034000       2.49781000       0.23301971      -1.12825136      -0.77609413
Cr       2.52627000       1.77910000       0.10763000       0.74563790       2.64713749      -1.23559444
O        5.52217000       4.57386000       0.39429000       0.38555012      -0.30972331       1.36504566
O        2.06865000       0.33017000       1.35397000      -0.75024156       0.10249346       0.35141059
O        7.26933000       1.93916000       1.57538000       1.85988569       1.22601424       0.37029507
O        2.77027000       3.01398000       1.83053000       1.81638245      -1.42847416      -0.26494768
O        8.51057000       4.72395000       2.66286000      -1.51478483      -1.07751599       0.57558097
O        4.57299000       1.01169000       2.57218000      -1.47102585      -0.47454080       0.97773317
O        0.52950000       2.43252000       0.03987000       0.14765355      -0.38889279       0.20657371
Zn       5.64329000       1.43454000       1.07216000      -1.36580941      -0.63472037      -1.39066020
Zn       4.48165000       4.08880000       1.95316000      -1.94699344      -0.26338652      -0.59719494
Zn       7.25156000       3.30004000       3.01010000       0.55425777      -1.53239000      -0.16898698
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.44702458 magmom=9.9995083 free_energy=-80.44702458 stress="-0.02888913825049369 -2.581000712602584e-05 0.01722398905447816 -2.581000712602584e-05 -0.018967656577603707 -0.01124033364748996 0.01722398905447816 -0.01124033364748996 -0.029209848041991855" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.97070000       0.99359000       1.38397000       1.85448615       1.49925413       0.22757861
Cr       1.21280000       3.84087000       2.44989000       0.20723570      -0.73566557      -0.70537273
Cr       2.55669000       1.84288000       0.15431000       0.28036495       1.04605163      -0.82753661
O        5.51637000       4.44176000       0.56769000       0.46949716       0.74275347      -0.89073124
O        2.19516000       0.31708000       1.50013000      -1.06335585       0.36433423      -0.72738336
O        7.44933000       2.12412000       1.49377000      -1.50406324      -1.56544000      -2.23438074
O        2.90947000       2.87266000       1.82089000      -0.56629030       0.52643013       0.65732123
O        8.38917000       4.70461000       2.66072000       0.57791294       0.59517371       0.66164801
O        4.49022000       1.09808000       2.71176000       1.39395436      -1.20894074      -0.39846701
O        0.65333000       2.51242000       0.10071000      -0.61822985      -1.28060423       0.15401158
Zn       5.64272000       1.37995000       1.08751000       0.45928684      -0.26522915       0.36343948
Zn       4.36843000       4.11964000       1.95984000      -0.88958205      -0.33439871       1.48180190
Zn       7.22513000       3.22595000       2.86379000      -0.60121683       0.61628110       2.23807087
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.71411944 magmom=9.9998748 free_energy=-80.71411944 stress="-0.04537457163973616 -0.0040825842201678945 0.006583550529362462 -0.0040825842201678945 -0.021547611163344717 0.012869086811231044 0.006583550529362462 0.012869086811231044 -0.009904113625173678" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.03936000       1.12554000       1.41505000       0.54824373      -1.73561286       0.21847777
Cr       1.22502000       3.78449000       2.35492000      -1.52589194       0.92441951       0.50278171
Cr       2.61469000       1.96382000       0.14202000       0.04499428      -3.05633816       0.37273974
O        5.55157000       4.44422000       0.62325000      -0.96345649      -0.00438166      -0.08235169
O        2.11747000       0.33567000       1.56034000      -0.19407332       1.06989656      -0.96299453
O        7.41423000       2.08178000       1.06777000      -0.66947945       0.87962130       1.17649854
O        2.88729000       2.82862000       1.92273000       0.52084969       1.57092472      -1.11887023
O        8.82664000      -0.42168000       2.76408000       0.14972291      -0.42794388      -0.22889407
O        4.52236000       0.95354000       2.78977000       0.02718657      -0.44232088      -1.42239372
O        0.72939000       2.45801000       0.14834000      -0.61836500       0.83015847      -0.08238737
Zn       5.66712000       1.30574000       1.11542000       0.81649790      -0.65585708       0.96384131
Zn       4.21701000       4.14045000       2.03237000       1.41924878       0.61625999       0.70368419
Zn       7.18529000       3.16562000       2.80706000       0.44452233       0.43117396      -0.04013165
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.53233411 magmom=9.9996473 free_energy=-80.53233411 stress="-0.059132699697424025 -0.0024059716824947944 0.016621922186520525 -0.0024059716824947944 -0.05460185207690681 0.000203007268847547 0.016621922186520525 0.000203007268847547 -0.00501479594427496" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.15882000       1.15563000       1.45406000      -1.50750159      -1.05664416      -0.22502162
Cr       1.15775000       3.79832000       2.29422000      -0.22526610       1.08864513       0.03802374
Cr       2.66721000       1.93383000       0.12184000      -0.88703713      -0.29032453      -0.40734440
O        5.44156000       4.44174000       0.62115000       0.42463142      -0.63739649      -0.32651234
O        1.98942000       0.46001000       1.49023000       1.08887445       0.17121082      -0.42156056
O        7.30991000       2.15672000       0.92250000       0.93594343      -0.16350052       1.85466628
O        2.83555000       2.95447000       1.87860000       0.87528181      -1.24480524      -0.70575784
O        8.98481000      -0.41385000       2.81235000      -1.89780216       0.03272351      -0.14429987
O        4.52081000       0.79732000       2.64108000      -0.18869621       1.63549812       0.75963697
O        0.72879000       2.55040000       0.15824000      -0.06567088       0.05901148       0.24196680
Zn       5.71888000       1.21233000       1.17730000      -0.02932962      -0.27214000      -0.53118107
Zn       4.16033000       4.18156000       2.13194000       1.62731611      -0.80819050       0.09912131
Zn       7.16521000       3.14160000       2.76506000      -0.15074353       1.48591237      -0.23173739
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.62281754 magmom=9.9999628 free_energy=-80.62281754 stress="-0.050247965177398254 0.010034938683584118 0.012730602122889248 0.010034938683584118 -0.019629971746995052 -0.010196307734064273 0.012730602122889248 -0.010196307734064273 -0.022560240432139004" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.17330000       1.12099000       1.47304000      -1.84881715       1.26038420      -0.37045010
Cr       1.07887000       3.87509000       2.23895000       1.91947183      -0.54240583      -0.81725811
Cr       2.66052000       1.88506000       0.06874000      -2.05053788       2.27803323      -0.81599797
O        5.40636000       4.32522000       0.57023000       0.69770158       0.40871865       0.67536577
O        2.02174000       0.55094000       1.37369000       0.20889187      -1.65106011       0.39294537
O        7.40686000       2.19861000       1.17880000      -0.33648350      -1.16515679      -0.39541666
O        2.85591000       2.89679000       1.72202000       0.57999411       1.02771635       0.91458246
O        8.87895000      -0.41118000       2.79340000      -1.07809604       0.75270999       0.10937407
O        4.46874000       0.94315000       2.61434000       2.33169940      -0.93254156       0.54939360
O        0.73123000       2.69032000       0.17644000      -0.46814926      -1.75480419      -0.00867896
Zn       5.77637000       1.10670000       1.21347000       0.37979741       0.51631346      -1.03612017
Zn       4.19233000       4.18406000       2.23590000      -0.30443212      -1.07898424      -0.70567917
Zn       7.14229000       3.18956000       2.71930000      -0.03104025       0.88107683       1.50793987
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.82545868 magmom=9.9993018 free_energy=-80.82545868 stress="-0.02171678195667752 -0.0025906725301780165 0.0012851568443008952 -0.0025906725301780165 -0.018149062089971548 0.0037568459630839724 0.0012851568443008952 0.0037568459630839724 -0.009576611423988144" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.05939000       1.13885000       1.46695000       1.08502810      -0.17120000      -0.81552306
Cr       1.08228000       3.91823000       2.14159000       0.03216022      -1.16007225       0.66372942
Cr       2.64870000       1.45048000       2.97263000       1.85616969      -0.17130533       0.17407553
O        5.50210000       4.26241000       0.65984000      -0.56008728       0.25789422       0.95538765
O        2.09775000       0.38409000       1.31942000      -0.38888178       1.44513049      -0.35105019
O        7.49451000       1.98414000       1.45330000      -1.94724630       1.23118076      -0.09121218
O        2.89767000       2.94977000       1.69157000      -0.72328539       0.14244704       0.20263412
O        8.66557000      -0.28017000       2.73057000       1.04831478      -0.90581087       0.18230620
O        4.69068000       1.02503000       2.77590000      -0.91798222      -1.05756392      -0.08952566
O        0.69392000       2.62437000       0.14252000      -0.17590187      -0.37691974      -0.52522599
Zn       5.86780000       1.01130000       1.19527000      -0.19713094       0.76821889      -0.15249649
Zn       4.22981000       4.12319000       2.32571000       0.25076007       0.14092739      -0.24255986
Zn       7.11408000       3.30039000       2.73798000       0.63808292      -0.14292668       0.08946049
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.52343041 magmom=9.9998411 free_energy=-80.52343041 stress="-0.036131166575814264 -0.011902199440707254 -0.00022359760175574272 -0.011902199440707254 -0.04806729955374468 -0.00121699599450303 -0.00022359760175574272 -0.00121699599450303 -0.01751761897261109" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.01439000       1.15435000       1.41120000       1.19551524      -0.32371190      -1.11108582
Cr       1.09951000       3.89984000       2.08118000      -1.34651978       0.02018885       1.12249507
Cr       2.64849000       1.52034000       2.86347000       1.29797926      -2.15287670       1.34180746
O        5.52724000       4.22709000       0.92243000       0.24973295      -0.57706952      -0.59727899
O        2.05679000       0.38663000       1.27147000      -0.21711529       1.76493619      -0.50642685
O        7.34716000       1.94203000       1.66609000       0.88607058       1.16002159      -0.04910294
O        2.76616000       3.03939000       1.71921000       1.64126083      -0.18047805      -0.98460202
O        8.72650000      -0.29454000       2.67195000       0.14908686      -0.97165843       0.32739177
O        4.70575000       0.90329000       2.89318000      -1.55537869      -0.24676375      -1.09995993
O        0.73792000       2.01812000       3.01297000      -0.22391902       0.84732587       0.41527568
Zn       5.93963000       0.95964000       1.17047000      -1.53873640       0.65210114       0.46329227
Zn       4.26986000       4.06725000       2.40086000      -0.45751900       0.10773261       0.48064095
Zn       7.11165000       3.40898000       2.77766000      -0.08045753      -0.09974791       0.19755335
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.42474462 magmom=9.9979226 free_energy=-80.42474529 stress="-0.051366677500828004 0.013157557110946953 0.017122254864948783 0.013157557110946953 -0.034508859149619174 -0.029869229121633683 0.017122254864948783 -0.029869229121633683 -0.0020007550718093717" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.00568000       1.15100000       1.30495000       0.80577871       0.65592192       0.23332081
Cr       1.07595000       3.88503000       2.08039000       1.36589894       0.04223118      -0.47791638
Cr       2.71916000       1.48291000       2.82581000      -2.36812011       0.26575747       0.72648841
O        5.58631000       4.11513000       1.06202000       0.01305718       0.78643650      -0.67920737
O        1.93143000       0.61021000       1.19169000       0.41851196      -1.04549019      -0.10677811
O        7.33849000       2.02434000       1.77711000      -0.14123867      -1.41178238      -1.14397716
O        2.80975000       3.07159000       1.61587000       1.42595270      -0.34486455      -0.24920428
O        8.52510000       4.75157000       2.65276000      -1.82842244       1.37082325       0.09074628
O        4.43653000       0.73302000       2.79457000       2.41142110      -0.12901699       0.01734916
O        0.68767000       2.08127000       2.90699000       0.15226247       0.04058120       0.85361604
Zn       5.93115000       0.95510000       1.17309000      -1.31416534       0.99230748       0.29958572
Zn       4.28127000       4.01624000       2.49929000      -0.97232278      -0.82988837       0.29677062
Zn       7.10988000       3.51299000       2.83213000       0.03138627      -0.39301653       0.13920626
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.42516153 magmom=10.0000063 free_energy=-80.42516153 stress="-0.04626829517895809 -0.003301793136488639 0.01135821321678844 -0.003301793136488639 -0.026153219929696284 -0.01363655490684339 0.01135821321678844 -0.01363655490684339 0.009041061704400076" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.03898000       1.18996000       1.21255000      -0.04640198       0.66532800       0.76703933
Cr       1.11846000       3.87933000       2.06404000       1.24922254       1.12465472      -1.13755791
Cr       2.68906000       1.43812000       2.82795000      -0.29758909       0.39931854      -0.45975310
O        5.63662000       4.13213000       1.07228000      -0.73983924       0.16779504       0.17787405
O        1.88739000       0.63159000       1.12591000       1.38880824      -1.29129251       0.28060708
O        7.40582000       1.85102000       1.65404000      -1.22730039       1.65092059       0.51284210
O        3.02462000       3.00670000       1.46900000      -0.84485556      -0.20537845       0.54076020
O        8.87812000      -0.32902000       2.57061000      -0.55083156      -0.07158321      -0.29330492
O        4.47115000       0.61459000       2.67687000       0.47377989       1.05765619       0.50393429
O        0.70176000       2.21514000       2.92142000       0.42153336      -1.37676060       0.53187796
Zn       5.83995000       1.00458000       1.19211000      -1.03234039       0.51363368       0.00974169
Zn       4.24684000       3.91110000       2.62807000       0.34669138      -0.97472818       0.12228342
Zn       7.11081000       3.59801000       2.89190000       0.85912279      -1.65956380      -1.55634421
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.50264156 magmom=9.9993741 free_energy=-80.50264156 stress="0.001214658262225967 -0.01608228837288499 0.004201331808623531 -0.01608228837288499 -0.004393930100218824 0.007036004553837015 0.004201331808623531 0.007036004553837015 0.001791188114183722" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.06927000       1.27231000       1.16414000      -0.82424572      -0.26455168       0.43491914
Cr       1.24105000       3.91814000       1.98891000      -0.55622655      -0.23186967       0.15965178
Cr       2.63898000       1.40313000       2.80659000       2.08481577      -1.05018880      -0.61973135
O        5.56706000       4.19908000       1.09792000       0.38861809      -0.18143344      -0.28249331
O        2.05958000       0.40990000       1.11685000      -0.17154673       1.53435025      -0.54898137
O        7.37426000       1.95090000       1.57392000      -0.19272857       1.25857181       0.10071391
O        3.03411000       2.88285000       1.43545000      -0.42087783       0.84038682       1.18554783
O        8.83928000      -0.18929000       2.42548000       0.32598762      -1.28311520       0.84953300
O        4.57722000       0.69376000       2.68563000      -1.74814152      -0.16859847       0.91114580
O        0.84064000       2.21608000       2.97175000      -0.42655554      -0.42396154      -0.57249664
Zn       5.67920000       1.09657000       1.21093000       1.02023125       0.59518420      -0.29032905
Zn       4.21740000       3.73891000       2.78215000       0.64862772       0.55231308      -0.50396898
Zn       7.14912000       3.59963000       2.87903000      -0.12795800      -1.17708736      -0.82351076
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.06686879 magmom=9.9993715 free_energy=-80.06686977 stress="-0.04157243040205022 0.007749808172709544 0.00200650900048385 0.007749808172709544 -0.011653275261673323 0.0009885929986976879 0.00200650900048385 0.0009885929986976879 0.0026315766908986222" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.03202000       1.33039000       1.15537000       0.28087162      -0.99627012       0.26549852
Cr       1.31875000       3.94644000       1.92500000      -2.13850373      -0.75169770       1.06376914
Cr       2.69879000       1.33098000       2.75859000      -1.82242632       0.57225783       0.66955441
O        5.56794000       4.24649000       1.08555000       0.24031839       0.59275075       0.06751885
O        2.17876000       0.39290000       1.06660000      -0.49359204       1.30943901      -0.43339239
O        7.37061000       2.22793000       1.48868000      -0.55524511      -1.19416484      -1.02714122
O        2.90949000       2.90183000       1.59830000       2.03784916       0.45538919      -0.64729728
O        8.93362000      -0.24817000       2.40556000      -0.53345963       0.06594641       0.59878129
O        4.40841000       0.76940000       2.82433000       2.93529244      -0.80261429      -0.88561817
O        0.90816000       2.16764000       2.90505000      -1.40314989      -0.03098952      -0.37536378
Zn       5.57335000       1.20555000       1.22452000       1.40002025      -0.09040704       0.83903731
Zn       4.21480000       3.60216000       2.89849000       0.20713006       0.72058984      -0.69652671
Zn       7.18157000       3.54395000       2.82864000      -0.15510521       0.14977046       0.56118002
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.35927658 magmom=9.9986534 free_energy=-80.35927658 stress="-0.012421717756724366 -0.011773132684074178 -0.0031411785159410565 -0.011773132684074178 0.0020485920699311704 -0.013716349062082134 -0.0031411785159410565 -0.013716349062082134 -0.0162442614454108" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.01557000       1.32195000       1.16323000       0.44693652      -1.48113605      -0.58308944
Cr       1.27444000       3.93290000       1.92053000      -0.79953380       0.12996738       0.25914944
Cr       2.70297000       1.30223000       2.73513000       0.26816272       1.64009884      -0.08302885
O        5.63396000       4.39269000       1.07982000       0.26691334      -0.26335983      -0.33235316
O        2.13956000       0.51770000       1.02509000      -0.79107577      -0.85564750       0.71613092
O        7.33718000       2.24665000       1.21641000      -0.41690343      -0.05015713       0.15308440
O        3.01985000       3.01707000       1.66350000      -0.05046339      -0.65396890      -1.18129676
O        8.99876000      -0.29714000       2.48004000      -1.20274417       0.32402842      -0.11519751
O        4.56096000       0.74481000       2.77788000      -1.29891917       0.32779284      -0.16358328
O        0.74968000       2.15908000       2.76920000       0.52907321       0.10698290       0.76725254
Zn       5.56500000       1.29974000       1.27928000       1.88281283      -0.43868577       0.04490488
Zn       4.23603000       3.52299000       2.97223000       1.52276330       1.37041177       0.45410047
Zn       7.19857000       3.49029000       2.80471000      -0.35702218      -0.15632696       0.06392634
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.27129824 magmom=9.9997838 free_energy=-80.27129824 stress="-0.012082023897174572 -0.008776097489788063 0.018357535248088922 -0.008776097489788063 0.0060766329651837595 -0.020035410798824208 0.018357535248088922 -0.020035410798824208 0.012833185413561618" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.05423000       1.22265000       1.14148000       0.48527429       0.08826854      -0.42187951
Cr       1.15442000       3.92318000       1.94876000       0.60558974       0.08616572      -0.27283268
Cr       2.70305000       1.36275000       2.70861000      -1.07611997       0.70011114       0.54279011
O        5.78029000       4.52413000       1.01586000      -0.25043042      -0.34752692       0.36744766
O        1.91089000       0.51405000       1.12476000       0.75064576       0.62622052      -0.84538017
O        7.30069000       2.17621000       0.89090000       0.04882638       0.76390041       0.86351167
O        3.09666000       3.05634000       1.52276000      -0.58507327      -0.31709447       0.33263040
O        8.90057000      -0.29635000       2.50331000      -0.92795022      -0.43161771      -0.58620298
O        4.49999000       0.77354000       2.70984000      -0.07994109       0.04680370       0.60315076
O        0.65449000       2.20147000       2.71508000       0.75453420      -0.78975286       1.17798622
Zn       5.66554000       1.38318000       1.34337000       0.03252253      -1.26424806      -0.61411106
Zn       4.24631000       4.01230000       0.05384000       0.09121784       1.01422937      -0.45276605
Zn       7.19823000       3.42074000       2.78459000       0.15090424      -0.17545939      -0.69434437
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.55432416 magmom=10.0002633 free_energy=-79.5543571 stress="-0.0360170541317638 0.01598697295134067 0.017669675722682972 0.01598697295134067 0.001667729022700267 -0.01180007896417808 0.017669675722682972 -0.01180007896417808 0.03199188631550902" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.96826000       1.12627000       1.09789000       0.14708969       1.71869637      -0.30689740
Cr       1.04332000       3.92043000       1.97483000       1.14044330       0.00414310      -0.61281090
Cr       2.64369000       1.47915000       2.69925000      -1.78227471      -0.08574236       0.49932145
O        5.90270000       4.60164000       1.02689000      -0.46896873      -0.28120252       0.62814679
O        1.76886000       0.54516000       1.14557000       1.56518807      -0.12504460      -0.89372248
O        7.34397000       2.21378000       0.72880000      -0.40457547      -0.04089715       1.16854707
O        2.97966000       3.04215000       1.42948000       0.27160645       0.70470755       0.62048143
O        8.71351000      -0.35240000       2.38607000       0.38198142       0.07248119       0.30143474
O        4.36664000       0.82304000       2.77300000       2.63413538      -0.21927423      -0.26148331
O        0.72810000       2.17296000       2.81914000      -0.39787172      -0.87545934       0.12095369
Zn       5.78589000       1.40688000       1.38105000      -1.66061502      -1.70421402      -0.01792912
Zn       4.36339000       4.05011000       0.15186000      -1.33188725       0.45530298      -0.47505202
Zn       7.19857000       3.33017000       2.72234000      -0.09425142       0.37650302      -0.77098995
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.33363124 magmom=10.0001891 free_energy=-79.3337527 stress="-0.04609562801704316 0.020747344336732445 0.0182202966708026 0.020747344336732445 0.00795728273929885 -0.007538534786488878 0.0182202966708026 -0.007538534786488878 0.026367309384970398" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.95055000       1.10816000       1.01377000       1.23517631       0.52114048      -0.09833856
Cr       0.98870000       3.91833000       1.96863000       1.67709823       0.07311688      -0.49977511
Cr       2.52441000       1.58998000       2.71645000       2.68613046      -2.36963512       0.32513374
O        5.95611000       4.59853000       1.18498000      -0.05097185      -1.44804048      -0.28989902
O        1.86898000       0.52156000       1.04004000       0.12070639       0.35153879       0.00885914
O        7.40389000       2.23989000       0.83440000      -0.85233625       0.07788928       0.65637283
O        2.79813000       3.12617000       1.48768000       1.26958759       0.31188321      -0.07335503
O        8.35626000       4.80393000       2.28758000      -0.59218900       0.38839402       1.14595333
O        4.59529000       0.89550000       2.81107000      -0.84752561       0.76191620       0.46707361
O        0.74439000       2.09109000       2.91496000      -1.71948127       0.69332156      -0.91631952
Zn       5.82497000       1.33507000       1.41776000      -1.11806985      -0.69088662      -0.50472477
Zn       4.41981000       4.11884000       0.22778000      -1.38624874       0.24844653      -0.38487752
Zn       7.18554000       3.24949000       2.60846000      -0.42187638       1.08091526       0.16389688
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.12069604 magmom=9.9709716 free_energy=-79.12238367 stress="-0.0319015885118076 0.016984555308522952 0.01430425607418775 0.016984555308522952 -0.0013280589433002418 -0.02863078055470275 0.01430425607418775 -0.02863078055470275 -0.002454609222818588" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.06311000       1.12499000       0.89931000       1.08257873       0.81488067       2.00891050
Cr       1.02193000       3.93535000       1.92526000       0.29236045       0.91527947      -0.13049899
Cr       2.54884000       1.59343000       2.76039000       0.93799891      -0.80468985      -0.02261602
O        5.99324000       4.32326000       1.33071000      -1.51035918       0.93625407      -0.63732216
O        1.99359000       0.49636000       0.93363000      -0.41800629       0.85636717       0.42345726
O        7.40242000       2.17530000       1.06538000      -0.44669871      -1.48207711      -2.03532600
O        2.74320000       3.23489000       1.59111000       2.55993280      -1.00185659      -0.54708153
O        8.80066000      -0.31485000       2.32894000      -1.41222793      -0.39582912      -0.61959304
O        4.64643000       1.15572000       2.95911000      -0.94838327       0.11846857      -0.09978795
O        0.57249000       2.17746000       2.81321000       1.13024556      -0.46706458      -0.68631295
Zn       5.80091000       1.19481000       1.43143000      -0.36622472      -0.52199542      -0.17535983
Zn       4.40378000       4.21161000       0.29104000      -1.32426815      -0.63529661      -0.49580789
Zn       7.13836000       3.22126000       2.49739000       0.42305182       1.66755934       3.01733861
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.34719907 magmom=9.9721909 free_energy=-79.34901872 stress="-0.04034097686915892 0.0012458020196321167 0.0023076110473724872 0.0012458020196321167 0.010236473443115669 -0.013294522060473197 0.0023076110473724872 -0.013294522060473197 0.03321429002217532" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.02209000       1.19156000       0.89092000       0.36014192       0.12093008       0.84528102
Cr       1.10467000       4.00273000       1.87217000       0.61496644       0.26480976      -0.09504982
Cr       2.65708000       1.55403000       2.80414000      -0.75275242       0.90822131      -0.86547564
O        5.81055000       4.18746000       1.36775000       0.18901380       0.97124343       0.29014532
O        2.00304000       0.57033000       0.91956000       0.23841775       0.04311784       0.72416119
O        7.35519000       1.89384000       0.99126000      -1.31475020       1.78460386       0.08599480
O        2.94919000       3.19827000       1.65018000      -0.13339525       0.68998461       0.07531839
O        8.76847000      -0.29847000       2.29084000      -0.06977644      -0.55622593      -0.52032731
O        4.41385000       1.93924000       0.07037000       2.38528771      -1.59842865      -1.03019251
O        0.61350000       2.24014000       2.57164000       0.40362125      -1.28234374       0.82464837
Zn       5.74473000       1.02731000       1.43480000      -0.77476414       0.63076576       0.66214720
Zn       4.30988000       4.26932000       0.32057000      -2.12754256      -1.69286228      -1.56619828
Zn       7.10554000       3.26155000       2.51298000       0.98153213      -0.28381604       0.56954728
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.69048395 magmom=9.9990445 free_energy=-79.69048443 stress="-0.017586600605825044 0.002868936470752426 0.02038850413613525 0.002868936470752426 0.0025469327832049215 -0.02403231762973432 0.02038850413613525 -0.02403231762973432 0.03129790011850359" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.06967000       1.25118000       0.93011000      -1.68225807      -0.75970210      -0.98655739
Cr       1.20190000       4.05985000       1.84049000      -0.53892651      -0.87865147       0.48765809
Cr       2.74337000       1.56162000       2.79824000      -0.68025911       0.09044379      -0.80207027
O        5.69270000       4.25235000       1.42978000       0.02034534      -0.47146322      -0.10230616
O        2.01750000       0.61878000       1.00841000       1.26539283       0.39716157      -0.23826885
O        7.26600000       1.91690000       0.90067000       0.48719113       1.42691547       0.35978883
O        3.00530000       3.26572000       1.73077000       0.27701234       0.07274096      -0.25703092
O        8.47046000       4.82954000       2.16875000      -0.29471801       0.28843802       0.67421711
O        4.64286000       1.39995000       3.00310000      -0.37057513      -0.78580978       0.28144527
O        0.75558000       2.17065000       2.49538000       0.02557295       0.36904660       1.75659495
Zn       5.66399000       0.92380000       1.46593000       0.85511636       1.78380330      -0.31621494
Zn       4.14626000       4.23902000       0.27166000       0.45111945      -1.01404564      -0.86685384
Zn       7.11366000       3.28512000       2.56710000       0.18498642      -0.51887749       0.00959813
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.63842654 magmom=9.9994604 free_energy=-79.63842654 stress="-0.03659720569428996 0.009709193854191086 0.019323669930061186 0.009709193854191086 0.003073193221070375 -0.02789163514175278 0.019323669930061186 -0.02789163514175278 0.017028749693262284" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.01728000       1.27258000       0.92912000       0.73737830      -0.17583698      -0.15739944
Cr       1.25411000       4.06843000       1.84734000      -1.30046201      -0.28763703       0.34564291
Cr       2.79321000       1.56838000       2.74244000      -1.39386412      -0.81788522      -0.10451021
O        5.63391000       4.22537000       1.47292000      -0.22731423      -0.09389764      -0.44556156
O        2.18816000       0.66698000       1.06112000      -0.00216367      -0.01862234      -0.35360829
O        7.35249000       2.19625000       0.89407000      -0.32791421      -0.45665247       0.33449066
O        2.99234000       3.34753000       1.75856000       0.87427824      -1.24560223      -1.36736926
O        8.94060000      -0.33254000       2.14873000      -1.70341259       0.67659054       1.04651190
O        4.64654000       1.21799000       3.01146000      -0.36184228       0.11111948       0.61319848
O        0.86242000       2.17844000       2.68207000      -0.54455991       0.27457855       0.04486623
Zn       5.63649000       0.92174000       1.46678000       1.50928629       1.20566126      -1.00163715
Zn       4.02254000       4.16179000       0.18511000       2.80845873       0.69900342       0.96723086
Zn       7.12751000       3.27926000       2.61882000      -0.06786852       0.12918065       0.07814488
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.32946043 magmom=10.0003218 free_energy=-79.32946059 stress="-0.027549201003794852 -0.0007643993640279688 -0.00209117947204039 -0.0007643993640279688 0.006233439765843824 -0.0324727257747787 -0.00209117947204039 -0.0324727257747787 0.007130724416822049" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.02203000       1.28860000       0.91462000       1.56916409       0.67738654       1.20751166
Cr       1.22347000       4.05974000       1.88441000      -0.50048233      -0.02924936       0.00146935
Cr       2.76592000       1.51904000       2.67122000      -0.91244047       0.51477076       1.58783933
O        5.54343000       4.16831000       1.42532000       0.65536089       0.79946899       0.00923818
O        2.33517000       0.64596000       1.06640000      -1.94846694      -1.25472754      -0.79815273
O        7.47162000       2.37591000       0.97488000      -1.24151803      -1.16867967       0.25511004
O        2.98616000       3.22076000       1.55277000      -0.18201546      -0.37798620       0.37197497
O        8.86128000      -0.18318000       2.32363000      -0.65354550      -0.69677075      -0.44026058
O        4.43397000       1.55022000       0.11481000       2.05561221      -0.04647081      -1.86515499
O        0.89290000       2.29302000       2.91102000      -0.33867948      -0.45491811      -0.95076275
Zn       5.69418000       0.99357000       1.41245000       0.46749870       0.10576536       0.80741461
Zn       4.03664000       4.10637000       0.12616000       1.46106154       0.98341903      -0.35954798
Zn       7.13396000       3.28032000       2.68276000      -0.43154922       0.94799178       0.17332089
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.78396166 magmom=9.9990967 free_energy=-79.78422597 stress="0.009717406787664943 -0.010198605701686694 0.0002942532202002782 -0.010198605701686694 0.009618816976810551 -0.022153961816192797 0.0002942532202002782 -0.022153961816192797 0.007641976802711314" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.00670000       1.34382000       0.96474000       0.86746593      -0.02365508       1.72772333
Cr       1.14094000       4.03609000       1.92970000      -0.49842993      -0.80523559       0.24788691
Cr       2.68144000       1.45618000       2.66727000       0.76030807      -0.64004645       0.43158017
O        5.57018000       4.25034000       1.35506000       0.72636648      -0.40135374      -0.30318413
O        2.12972000       0.40330000       0.99960000      -0.47721554       2.16254724      -0.73704949
O        7.42264000       2.28213000       1.13418000      -1.01811753       0.04317058      -0.04456800
O        2.84187000       2.98130000       1.36970000       1.45132241       0.91190263       1.02216955
O        8.71458000      -0.11502000       2.43921000       0.19144526      -0.94950992      -1.07542843
O        4.64413000       0.85714000       2.87561000      -0.98055688       0.29803792       0.14227806
O        0.88517000       2.40631000       3.00369000      -0.97142020      -1.92339011      -0.85497694
Zn       5.80474000       1.09865000       1.38213000       0.17176031       0.10218528      -0.36825078
Zn       4.15444000       4.09419000       0.04088000      -0.00214568       0.62274763      -0.65905080
Zn       7.11451000       3.33454000       2.77741000      -0.22078270       0.60259961       0.47087055
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.10482255 magmom=9.9961698 free_energy=-80.10530503 stress="-0.02182095210735458 -0.008437606662397755 0.017285390811764365 -0.008437606662397755 0.008663654299904263 0.003522034628855321 0.017285390811764365 0.003522034628855321 0.031062214011804912" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.03984000       1.37628000       1.08120000      -0.80566525      -2.09714415       0.47986071
Cr       1.05589000       3.97991000       1.96524000       0.29121189      -0.01212761      -0.26239235
Cr       2.66335000       1.39060000       2.69358000      -0.00687773      -0.13350762      -0.10068734
O        5.71467000       4.27376000       1.24811000      -0.84439195       0.05998670      -0.03636552
O        1.81462000       0.40773000       0.87294000       1.09857571       1.19272981       0.45493621
O        7.35533000       2.19370000       1.25608000       0.99608191       1.57754679      -0.01067995
O        2.84759000       2.91850000       1.42698000       1.22557487       1.12602890       0.55982117
O        8.71977000      -0.18912000       2.38122000      -0.08083402      -0.02427026       0.52857527
O        4.53322000       0.75244000       2.65199000      -0.08752135      -0.19954365       0.79732705
O        0.76870000       2.28516000       2.93972000      -0.05479529      -0.72685708      -0.97644607
Zn       5.89405000       1.17825000       1.34618000      -2.14826921      -1.53045976      -0.26208657
Zn       4.34872000       3.60907000       2.95464000      -0.59350165       0.71878001      -0.62775308
Zn       7.08591000       3.40878000       2.87560000       1.01041206       0.04883791      -0.54410954
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.26398647 magmom=10.0008195 free_energy=-80.26399869 stress="-0.032350058331346736 0.021238411856870858 0.012752504458464759 0.021238411856870858 0.0029438753123515807 -0.013799318759850923 0.012752504458464759 -0.013799318759850923 0.018850073835754724" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.01006000       1.29898000       1.17441000      -0.39514048      -1.05545458      -1.57830861
Cr       1.01844000       3.94261000       1.98133000       1.63712553       0.03888831      -0.56640340
Cr       2.67167000       1.36226000       2.70875000      -1.17469286       1.31196517      -0.20536745
O        5.68043000       4.31259000       1.18958000      -0.53978837       0.38879450       0.07621237
O        1.76254000       0.51072000       0.86363000       1.73625237      -0.72892755       1.33739989
O        7.45666000       2.33110000       1.32810000      -1.85847879      -0.34009906      -0.14929246
O        2.97695000       3.03434000       1.59146000      -0.07284473      -0.19764298      -0.31997795
O        8.78735000      -0.25508000       2.39940000      -1.47980078       0.03737223       0.70389347
O        4.40772000       0.66247000       2.66276000       2.07049125      -0.17274231       0.40762471
O        0.69766000       2.13276000       2.75610000       0.82617124       0.45069919       1.17040936
Zn       5.87252000       1.17517000       1.30539000      -0.95096703      -0.25181947       0.02300144
Zn       4.38868000       3.65443000       2.85172000      -0.98232908       0.77431661      -0.48905913
Zn       7.11056000       3.45893000       2.91692000       1.18400172      -0.25535006      -0.41013224
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.81144012 magmom=10.0007653 free_energy=-80.81144012 stress="0.004300681198655523 -0.01183912088951136 0.0009998399422406553 -0.01183912088951136 -0.016696036100341528 -0.015234896779240285 0.0009998399422406553 -0.015234896779240285 0.0014919852336919084" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.05100000       1.17036000       1.18748000       0.54937447       1.38863381      -0.50911007
Cr       1.07714000       3.91960000       1.98503000       0.98469461      -0.14794324      -0.02112958
Cr       2.66278000       1.40120000       2.71618000       0.92857780      -0.15803063       0.77290154
O        5.56833000       4.40329000       1.14435000       1.00946585      -1.06734370      -0.66307710
O        1.97360000       0.44733000       1.07745000      -0.48918854       0.65090194      -0.24604739
O        7.34163000       2.34990000       1.33695000       0.19522155      -1.02619528      -0.43113327
O        2.96400000       3.08312000       1.69862000      -0.73000474      -0.98101610      -1.05880887
O        8.73814000      -0.29471000       2.50050000       0.23385288       0.33168080      -0.11662466
O        4.54113000       0.63287000       2.78489000      -0.68032003       1.31762285       0.12699330
O        0.77572000       2.10822000       2.72265000      -0.63896614      -0.57923494       1.34548817
Zn       5.78676000       1.15534000       1.26785000      -0.52010001       0.71414132       0.27516529
Zn       4.37819000       3.74002000       2.73409000       0.05359954       0.84362619      -0.02100673
Zn       7.18316000       3.48251000       2.93676000      -0.89620725      -1.28684302       0.54638938
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.58033813 magmom=9.9996305 free_energy=-80.58033813 stress="-0.03449373841967873 0.0024581412928329255 0.003184180685056218 0.0024581412928329255 -0.019349261047462166 -0.006334844884287555 0.003184180685056218 -0.006334844884287555 -0.017743294591207655" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.95317000       1.12447000       1.18643000       1.81110728       2.19076727       1.06266927
Cr       1.20124000       3.88323000       2.00157000      -2.04145662      -0.04373655       0.95753315
Cr       2.70332000       1.43982000       2.77231000      -1.13759989      -0.54811449       2.43824553
O        5.60383000       4.31730000       0.98222000      -1.00838991       0.26097388       0.46516469
O        2.10970000       0.41939000       1.30099000      -0.55665191       0.55693953      -2.08139081
O        7.28489000       2.15024000       1.26418000       0.49105602       0.67238051       0.43551185
O        2.79599000       2.96494000       1.62935000       3.07934230       0.49019542      -0.69033602
O        8.78865000      -0.28795000       2.54642000      -0.26203835      -1.41163714      -0.70695687
O        4.52480000       0.86747000       2.89491000       0.21443598      -0.45458872      -1.53216535
O        0.78160000       2.06248000       2.91289000      -0.97615959      -0.18719031      -0.03121308
Zn       5.66693000       1.16458000       1.25148000       0.51497779       0.12780557       1.13309453
Zn       4.35514000       3.88011000       2.59438000      -0.54199903       0.11982996      -0.77770075
Zn       7.23190000       3.43404000       2.98053000       0.41337592      -1.77362493      -0.67245614
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-81.03628103 magmom=10.0010069 free_energy=-81.03628103 stress="-0.023828760646212022 -0.0019128804216789132 0.016651462288020925 -0.0019128804216789132 0.00805492819109797 0.002156103100715025 0.016651462288020925 0.002156103100715025 -0.00734196127773131" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.04699000       1.16044000       1.21072000       1.42119567      -1.48277168       0.66024289
Cr       1.24334000       3.84671000       2.05286000      -0.56170849       0.17843858       0.15354681
Cr       2.68030000       1.44643000       2.92134000      -0.96283317      -0.47693974      -0.70269870
O        5.49440000       4.26587000       0.88942000       0.30389417       0.72417256      -0.60683594
O        2.10419000       0.44708000       1.25300000      -0.48901586       0.54022161      -0.41199359
O        7.33863000       2.05891000       1.27207000      -1.21038071       0.92578791       0.36003054
O        2.97001000       2.94081000       1.53414000      -0.39094420       0.50357507       1.42543992
O        8.51702000       4.74273000       2.48593000      -0.64958658       0.30345442       0.57851928
O        4.50236000       1.02537000       2.75012000       0.49130056      -1.41810910       0.89738750
O        0.58406000       2.55063000       0.03808000       0.70889162       0.84259533      -1.35385246
Zn       5.58447000       1.18638000       1.28027000       1.40002157       0.44384382      -1.16778651
Zn       4.31308000       4.01603000       2.43284000       0.15381512      -0.20865233       0.15002563
Zn       7.28602000       3.30004000       2.99782000      -0.21464969      -0.87561645       0.01797464
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-81.36288227 magmom=9.9997019 free_energy=-81.36288227 stress="-0.02977493531030309 -0.0039369553069938295 0.004687692207273532 -0.0039369553069938295 -0.01033470279433502 0.010007174410018704 0.004687692207273532 0.010007174410018704 -0.01763736697511546" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.04970000       1.14377000       1.27140000      -0.69111128      -0.73577916      -0.27929648
Cr       1.23969000       3.84192000       2.09697000      -0.08297338       1.05963061      -0.35709889
Cr       2.62686000       1.43765000       3.00915000       0.89936352       0.59102344      -1.34013556
O        5.44765000       4.36505000       0.72200000       0.91124474       0.12213513       0.00429801
O        1.98043000       0.50505000       1.18883000      -0.06576040      -0.26371520       0.80060772
O        7.29353000       2.11182000       1.34295000       0.47424310      -0.27912021      -0.17058336
O        2.95148000       2.95177000       1.67367000      -0.43896955      -0.50817288       0.10412181
O        8.56078000       4.67376000       2.49386000      -1.13190484       1.27352660       0.76692783
O        4.47507000       0.91231000       2.78452000      -0.41898967      -0.31357169      -0.03503048
O        0.70506000       2.14995000       2.97038000      -0.24510966      -1.17928426       0.33855784
Zn       5.58698000       1.22398000       1.25426000       0.85801428       0.10842918      -0.28206798
Zn       4.28934000       4.12044000       2.30774000       0.58127964      -0.37770235      -0.11514451
Zn       7.32099000       3.14678000       3.01204000      -0.64932653       0.50260079       0.56484403
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.85869155 magmom=10.0009551 free_energy=-80.85869157 stress="-0.06171873180288015 0.021703424833797204 0.007028121353048769 0.021703424833797204 -0.047080992957153005 0.006461035247681478 0.007028121353048769 0.006461035247681478 -0.022721131158325792" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.08629000       1.08095000       1.31922000      -1.85458256       1.02603749      -0.65455804
Cr       1.20312000       3.89951000       2.12804000      -1.33869502       0.22436545       0.39476204
Cr       2.61878000       1.44904000       3.02061000      -1.49560677      -0.26330540       0.32539808
O        5.57458000       4.48963000       0.56330000      -0.39751503      -0.38792272       0.66154380
O        1.87927000       0.49446000       1.27348000       2.02950405      -0.11715874      -0.12444450
O        7.34870000       2.09920000       1.37573000      -0.21635685      -0.38815925      -0.06319120
O        2.80667000       2.89763000       1.81434000       2.50848187       1.09770453      -1.41515946
O        8.86603000      -0.37054000       2.60527000      -0.67542069      -0.83620576       0.40576011
O        4.32958000       0.75988000       2.86784000       1.83114010       0.62741947      -0.54508327
O        0.72985000       2.12154000       2.90466000      -0.90305221      -0.49863712       1.29537728
Zn       5.64509000       1.26608000       1.20153000       0.04904755      -0.38035690       0.08093220
Zn       4.29632000       4.18818000       2.18730000       0.39553902      -1.59775049      -0.73089667
Zn       7.23420000       3.53682000       0.03537000       0.06751654       1.49396944       0.36955962
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.93137128 magmom=10.0001825 free_energy=-80.93137128 stress="-0.02106066361344823 -0.009100817157548678 -0.006125452083491044 -0.009100817157548678 -0.02852548702600567 -0.007894373470313468 -0.006125452083491044 -0.007894373470313468 -0.010981098782489488" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.01634000       1.05661000       1.34987000       0.77154725       0.54916416       0.82941142
Cr       1.08872000       3.96520000       2.19305000       0.66009910      -2.15454981       0.49183694
Cr       2.47902000       1.96660000       0.01151000       1.73259144       0.41315538      -0.00157729
O        5.65043000       4.53230000       0.53371000      -0.56193126      -0.64201771       0.04732489
O        2.05380000       0.43895000       1.38876000      -0.74435379       1.17210314      -0.85058186
O        7.42582000       1.99770000       1.40795000      -1.21577941       1.03621601       0.60904735
O        2.94185000       2.99867000       1.74444000      -1.84598813      -0.81940499      -0.02368929
O        8.75552000      -0.35395000       2.76304000       0.03297848      -1.34169105      -1.13706165
O        4.41283000       0.79373000       2.82331000       0.40997457       0.69936108      -0.54923269
O        0.53152000       2.54334000       0.01995000       0.57001143       0.65852695       0.11441194
Zn       5.71424000       1.29080000       1.14797000      -1.00015041      -0.75562027       0.03974670
Zn       4.33854000       4.18020000       2.00945000       1.17917286      -0.02163548       0.43626940
Zn       7.23087000       3.48940000       0.10959000       0.01182789       1.20639259      -0.00590587
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.67464787 magmom=9.9987492 free_energy=-80.67464787 stress="-0.03320942246893633 0.006928206706984299 0.013977287977662645 0.006928206706984299 -0.008640867916976162 -0.007495829756898673 0.013977287977662645 -0.007495829756898673 -0.021919278426659715" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.99365000       1.07379000       1.43988000       1.32890014      -0.31726572       0.31999333
Cr       0.99053000       3.92667000       2.30258000       2.91821322      -1.24862662      -0.78996773
Cr       2.52139000       2.00787000       0.01544000       0.96612269       0.00066691      -0.43423887
O        5.61691000       4.45656000       0.48842000       0.06470811       0.59686252      -1.44469795
O        2.10744000       0.50606000       1.42690000      -1.66520997      -0.41418816      -0.68001267
O        7.36231000       2.03433000       1.57343000      -0.19029813       0.20071765      -0.29175726
O        2.75083000       3.02028000       1.66534000       0.82380105       0.78598291       1.29860049
O        8.35809000       4.63734000       2.76260000      -0.92811007       1.96551983       0.45527486
O        4.57296000       1.03128000       2.64330000      -0.46730756      -0.40974822       0.24150763
O        0.51879000       2.56157000       0.19180000       0.11185959      -0.37151928      -0.79209051
Zn       5.74182000       1.27720000       1.08001000      -1.20285566      -0.42606034      -0.58159753
Zn       4.44116000       4.14410000       1.81040000      -1.92734638      -0.88397137       2.19233184
Zn       7.22896000       3.50370000       0.20934000       0.16752298       0.52162989       0.50665436
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.6673585 magmom=9.9995854 free_energy=-80.66735868 stress="-0.031482358321278034 0.02477050696831639 0.006726805409642388 0.02477050696831639 -0.007389926045786425 0.00448291359189455 0.006726805409642388 0.00448291359189455 -0.010829552681486738" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.99156000       1.07128000       1.54038000       0.91531926       0.80176708      -0.66597197
Cr       1.01666000       3.82961000       2.37969000      -0.26019987       1.64854555      -0.24356399
Cr       2.71012000       1.54833000       3.01077000      -1.87740643      -0.84259145       0.13320199
O        5.53799000       4.49183000       0.19466000      -0.24908216       0.51478101       0.84217437
O        1.86770000       0.50365000       1.39356000       0.76399073      -0.24640174       0.07398367
O        7.28950000       2.09343000       1.67483000      -0.01512570      -0.39061070      -0.70236137
O        2.64701000       3.09497000       1.79744000       3.40910967      -0.26133843      -0.74508783
O        8.70691000      -0.44816000       2.75843000      -0.62542958      -0.00010185       0.96663993
O        4.57624000       1.21851000       2.52330000      -0.24314867      -0.68448384       0.66484370
O        0.57891000       2.55467000       0.20298000      -0.49410224      -0.57768781      -0.12853475
Zn       5.71320000       1.24006000       0.97748000      -0.10301551       0.08983382      -0.77654739
Zn       4.46859000       4.06784000       1.71027000      -1.55166438      -0.67222268       0.36259927
Zn       7.24096000       3.55078000       0.33864000       0.33075490       0.62051104       0.21862437
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.32027696 magmom=9.9998947 free_energy=-80.32027696 stress="-0.051888598286054834 0.006658878466640524 -0.011259628436590403 0.006658878466640524 -0.023719544859557597 0.005807401780306893 -0.011259628436590403 0.005807401780306893 0.003945321319720508" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.01935000       1.09655000       1.58228000      -0.62414886       0.44671452      -1.02882217
Cr       1.05977000       3.82035000       2.42346000       0.16265306       1.71241571      -0.33869359
Cr       2.71161000       1.54923000       2.98633000      -1.71426712      -1.08964888       0.67027874
O        5.48828000       4.62436000       0.10408000       0.62340791      -0.95709389       1.38884651
O        1.76570000       0.39599000       1.38876000       2.04326488       0.43152806       0.16643664
O        7.27228000       2.06426000       1.63690000      -0.25441486       0.46365815       0.29554149
O        2.90489000       3.11754000       1.87251000      -2.98392514      -1.28472772      -0.73688033
O        8.68803000      -0.34298000       2.89804000      -0.09547008      -1.42400838       0.06849975
O        4.48739000       1.24950000       2.54590000       1.09843814      -0.75079043      -0.46630958
O        0.59926000       2.52925000       0.15389000       0.13162748       0.19759464       0.89566894
Zn       5.67723000       1.21207000       0.85260000       0.14794243       0.74928549       0.65288862
Zn       4.41869000       3.97194000       1.64241000       1.85150256       1.08029730      -0.75651361
Zn       7.26275000       3.62129000       0.45966000      -0.38661040       0.42477543      -0.81094141
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.44473211 magmom=9.9995961 free_energy=-80.44473211 stress="-0.031689646728616155 0.009410449487442678 -0.0019785913605561956 0.009410449487442678 -0.028409644429384002 0.011979804411586132 -0.0019785913605561956 0.011979804411586132 -0.008786877568448414" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.01170000       1.15862000       1.57845000       0.02399363      -0.27664781       0.00293873
Cr       1.11062000       3.92486000       2.45732000      -0.32073945      -0.74605515       0.43592501
Cr       2.63130000       1.47994000       2.99246000       0.14016349      -1.51716937       0.65287879
O        5.56936000       4.55005000       0.31308000      -0.46804188      -0.04456803      -1.31314994
O        1.97184000       0.30557000       1.43393000      -0.18664556       2.18236338      -0.44770300
O        7.26351000       2.09093000       1.64667000       0.03380838       0.01375526       0.13788108
O        2.67876000       2.94925000       1.80970000       2.12788065       1.19724796      -1.09959036
O        8.76328000      -0.45798000       3.02920000       0.05373695       1.05653096      -0.84897479
O        4.48345000       1.14377000       2.48146000      -0.14806181      -0.16902775      -0.58807336
O        0.63866000       2.57287000       0.20251000      -0.87046278      -0.62122014       0.26325319
Zn       5.65124000       1.23009000       0.76268000       0.74645595       0.85207497       1.21872820
Zn       4.41769000       3.90563000       1.54297000      -1.38216861      -0.87565915       1.99794901
Zn       7.26719000       3.71052000       0.54283000       0.25008104      -1.05162513      -0.41206254
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.92659456 magmom=9.9997182 free_energy=-79.92659456 stress="-0.035704405692448864 0.004070968472092188 -0.008896286866851778 0.004070968472092188 -0.013198299641547236 -0.022126170329647595 -0.008896286866851778 -0.022126170329647595 -0.006973667731102621" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.02274000       1.22185000       1.56871000       0.42714625      -0.71199407       0.58543551
Cr       1.17473000       4.01680000       2.50800000       1.29577584      -2.46350436      -0.80180407
Cr       2.56353000       1.34421000       3.01985000       1.58239008       2.17358550       0.02262637
O        5.56446000       4.43922000       0.27804000      -0.76591365       0.77554630      -0.67728430
O        2.11437000       0.45028000       1.43354000      -1.90888268      -0.72499224      -1.23171351
O        7.30531000       2.10372000       1.69641000      -0.75849869      -0.02820048      -0.09508636
O        2.63476000       2.92835000       1.64331000       1.62463586       0.58877855       1.19473624
O        8.93261000      -0.40613000       2.99648000      -2.35605306       0.72252854      -0.11736803
O        4.41146000       0.97613000       2.31095000       0.90449513      -0.15740976       0.82386990
O        0.56082000       2.55528000       0.25675000      -0.10951555       0.57773632      -0.69381480
Zn       5.65819000       1.30115000       0.72558000      -0.07371037      -0.32589412       0.16855868
Zn       4.36205000       3.79386000       1.53107000      -0.51264539       0.16588701       1.39012524
Zn       7.28967000       3.76209000       0.61117000       0.65077622      -0.59206719      -0.56828088
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.60327001 magmom=9.999433 free_energy=-79.60327001 stress="-0.024273769274314457 -0.010893300884196749 -0.01821826673854808 -0.010893300884196749 -0.006042400603228176 -0.012810829101819835 -0.01821826673854808 -0.012810829101819835 0.017541050427990368" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.03374000       1.26558000       1.58113000      -0.10779935      -0.68459982      -1.32631200
Cr       1.29679000       3.98559000       2.52488000      -1.79035255      -0.42894204      -0.60664795
Cr       2.51342000       1.82114000       0.00829000       0.64143332       1.78494617      -1.28612697
O        5.42958000       4.47771000       0.05533000       0.89423350      -0.74265220       1.71272900
O        1.87459000       0.48654000       1.28139000       0.28528338      -0.35293941       1.23739849
O        7.27120000       2.07775000       1.73692000      -1.07903912       0.48207064      -0.24317120
O        2.72366000       2.94841000       1.69788000      -1.47686530      -1.94785029       0.10914701
O        8.86169000      -0.22898000       2.86575000      -0.86046106      -1.60792042       0.25866521
O        4.39696000       0.76740000       2.28602000      -0.32786650       0.85408074       0.56888550
O        0.47014000       2.65465000       0.16272000       1.03003446       0.85385962       0.75180970
Zn       5.66943000       1.37016000       0.69742000      -0.06521390      -1.10865867       0.03717142
Zn       4.29686000       3.68017000       1.60962000       3.60805732       2.72780802      -0.30516603
Zn       7.34642000       3.78641000       0.66041000      -0.75144419       0.17079766      -0.90838219
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-78.5270552 magmom=10.0003647 free_energy=-78.52760836 stress="-0.019712842111146104 0.023071939329349624 0.010839895030629073 0.023071939329349624 -0.03245038386843998 0.022923449795229967 0.010839895030629073 0.022923449795229967 -0.012294642684377886" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.97077000       1.28636000       1.54978000      -1.03758370       0.15461722      -0.84000243
Cr       1.33350000       3.93414000       2.51391000      -1.63509580       2.84876320      -0.84980652
Cr       2.71030000       1.38091000       2.98379000      -2.88928378      -2.46302943       2.23367522
O        5.44407000       4.39208000       0.18018000      -0.03576524      -0.17408000       1.38240471
O        1.60764000       0.35670000       1.21733000       2.32937208       0.65183763       0.46349686
O        7.11324000       2.10309000       1.72695000       0.36791875       0.15711960      -0.25455844
O        2.58331000       2.70578000       1.80214000       3.41789733       2.83840335      -2.98420629
O        8.63666000      -0.27081000       2.73799000      -0.23360180      -0.02121619       0.49305107
O        4.29917000       0.70324000       2.39838000       1.70596981      -0.17344000      -0.51019903
O        0.50931000       2.88861000       0.11849000      -1.65633089      -3.64766457       1.48085542
Zn       5.67468000       1.38751000       0.66514000      -0.00699755      -1.14617094      -0.11746183
Zn       4.38635000       3.68344000       1.68860000       0.06026488       1.02626932      -0.05276007
Zn       7.37350000       3.82093000       0.66890000      -0.38676410      -0.05140919      -0.44448866
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.54234978 magmom=9.9923934 free_energy=-79.54234978 stress="-0.026663222472107617 -0.01663023630734033 0.016161684650641484 -0.01663023630734033 -0.00930297662348713 0.019148678592427006 0.016161684650641484 0.019148678592427006 -0.013887338269166686" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.85306000       1.28156000       1.45603000      -0.38393308      -1.12337121       0.40154438
Cr       1.23936000       3.98636000       2.47849000      -0.73384542      -1.94462773      -0.80189811
Cr       2.71182000       1.36113000       3.00717000      -1.29653448      -0.18845193      -0.97655345
O        5.53265000       4.31452000       0.53864000       0.62246556       1.66395764      -2.87690713
O        1.71638000       0.25958000       1.18268000       0.54424838       2.55661945       0.57197942
O        7.08114000       2.13802000       1.66548000       0.46182945      -0.31715329       0.00007330
O        2.91474000       2.84942000       1.59441000      -1.64153736      -0.57613235       1.23844148
O        8.44749000      -0.29080000       2.67034000       0.95551815       0.64520490       0.15564633
O        4.35801000       0.66646000       2.44772000       0.00385360      -0.08558608      -0.44240154
O        0.37523000       2.68448000       0.23093000       1.09527384       0.42286870      -1.09542140
Zn       5.68141000       1.34026000       0.62979000       0.59993840      -0.76795187       0.62615013
Zn       4.48931000       3.74347000       1.78696000      -0.29778568       0.39059497       3.23262542
Zn       7.37424000       3.84906000       0.65363000       0.07050863      -0.67597120      -0.03327883
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.21228128 magmom=9.9999724 free_energy=-80.21228128 stress="-0.0010439764931564279 0.0019317313957899443 -0.014597457818553134 0.0019317313957899443 -0.014645850916413523 0.004048643592590363 -0.014597457818553134 0.004048643592590363 0.008453987621687309" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.74567000       1.22916000       1.39867000       3.37099458       0.05949878      -0.08983557
Cr       1.12465000       3.97508000       2.41494000       0.25059813      -1.00080506      -1.01040390
Cr       2.66233000       1.33768000       2.99488000      -0.60915723       0.78715323      -1.32688562
O        5.61727000       4.49195000       0.44159000      -0.21724010      -0.56857286       0.83882150
O        1.86201000       0.41189000       1.19514000      -0.60061887       0.18258636       0.84783679
O        7.15032000       2.11387000       1.61420000      -1.56525140       0.86238939       0.22186177
O        2.88905000       2.92289000       1.58118000      -0.22468060      -0.17981712       1.15911471
O        8.51613000      -0.21811000       2.64349000       0.32913191      -1.71801919       0.43731400
O        4.37583000       0.65230000       2.40822000       0.09360117       0.55079957      -0.11554415
O        0.41890000       2.56154000       0.12435000       0.37643772       1.27493600      -0.73026632
Zn       5.70988000       1.26525000       0.63121000      -0.27711106       0.23068570       0.80896012
Zn       4.57039000       3.81985000       1.98643000      -1.17953420       0.21882676      -0.69725423
Zn       7.38182000       3.83998000       0.63744000       0.25282996      -0.69966155      -0.34371912
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.40248949 magmom=9.999836 free_energy=-80.40248949 stress="-0.0019859779244632953 0.0015317061852860112 -0.007334098280708105 0.0015317061852860112 -0.035042459833152496 -0.0010295937342889982 -0.007334098280708105 -0.0010295937342889982 -0.0014712901245700167" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.81071000       1.19527000       1.36637000       2.15978547       0.85524532       0.11238371
Cr       1.05671000       3.92590000       2.31555000       1.38984579       0.60977602      -1.03401084
Cr       2.60912000       1.36663000       2.92501000      -0.79379052       0.69900067       0.47869546
O        5.67632000       4.53798000       0.49872000      -0.54202422      -0.91586691       1.10008704
O        1.83295000       0.49985000       1.29486000      -0.65482321      -0.47654816      -0.40362305
O        7.08596000       2.16341000       1.61289000       0.73581470      -0.29936858       0.20027280
O        2.73214000       2.90890000       1.75975000       1.82457547       1.00580290      -0.62951109
O        8.70642000      -0.36287000       2.66752000      -0.81449961       0.12877935      -0.15362298
O        4.34354000       0.75625000       2.36754000       1.21288477      -0.12866242       0.23852653
O        0.60458000       2.15686000       2.91831000      -1.48106422      -1.52383147       1.46686870
Zn       5.71655000       1.22475000       0.67315000      -1.18959246       1.10402736       0.50918772
Zn       4.57130000       3.88763000       2.10969000      -2.06049355      -0.23626909      -1.40370975
Zn       7.40313000       3.79947000       0.61013000       0.21338160      -0.82208500      -0.48154424
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.73540219 magmom=9.9992423 free_energy=-80.73540219 stress="-0.02911687783629404 0.0014299313635322273 0.009189723778798009 0.0014299313635322273 -0.021930161608809316 0.0036760029097536065 0.009189723778798009 0.0036760029097536065 -0.011470057003343337" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.97363000       1.20440000       1.34529000      -1.79760733      -0.78307489      -0.26010706
Cr       1.06994000       3.89582000       2.17957000       0.78210597      -0.13132570       0.09091483
Cr       2.54239000       1.43238000       2.86892000       1.08544456      -0.11228607       0.90575366
O        5.61696000       4.41316000       0.76177000      -0.09446098       0.38482887      -1.36787465
O        1.72118000       0.46870000       1.32683000       1.88269241       0.80576632      -1.09569913
O        7.18314000       2.12765000       1.65041000       0.51985036      -0.67966394      -0.17940577
O        2.83110000       3.03952000       1.85139000      -0.35525448      -0.65289927      -1.20877065
O        8.43498000       4.71850000       2.66826000      -1.42562075       1.05972193       0.10365452
O        4.41225000       0.86900000       2.40495000      -0.65907619      -0.05999388       0.27580552
O        0.51890000       2.10220000       2.93013000       0.74433781       0.04153742       1.41564448
Zn       5.67381000       1.24423000       0.74102000       0.15145220       0.38757448       0.90228380
Zn       4.47373000       3.93258000       2.14562000       0.01713282       0.02501985       0.95731694
Zn       7.43131000       3.72491000       0.56201000      -0.85099640      -0.28520511      -0.53951650
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-81.0848558 magmom=9.9994162 free_energy=-81.0848558 stress="-0.03556804540784372 0.012984162956773562 0.0037087661203251037 0.012984162956773562 -0.006977905022991584 0.013663692189609562 0.0037087661203251037 0.013663692189609562 0.0028600767047218174" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.00430000       1.15570000       1.31817000      -0.18458044      -1.58400228       0.60258796
Cr       1.12272000       3.88804000       2.05784000      -1.47316461       0.88930539       0.86335468
Cr       2.55098000       1.49121000       2.85348000       0.32209163      -0.55587836       1.02451717
O        5.51986000       4.36243000       0.73786000       0.37724970       0.24735771      -0.65855095
O        1.89741000       0.50337000       1.21003000       0.33972417       0.34007741      -0.09634775
O        7.37507000       1.96290000       1.65424000      -2.12957739       1.04725882      -0.10845807
O        2.78640000       3.04150000       1.72609000       0.88733892      -0.56347721      -1.12021148
O        8.74338000      -0.39041000       2.63179000       0.10523351      -0.51924964       0.04430908
O        4.34912000       0.96924000       2.50932000       1.32350179      -0.61961344      -0.10747050
O        0.48935000       2.57740000       0.10286000       0.73584637       1.13363746      -1.17093337
Zn       5.63648000       1.28616000       0.85367000       0.30273197      -0.08386360       0.79455465
Zn       4.37761000       3.97850000       2.22487000       0.25235506       0.15677749       0.35029665
Zn       7.42137000       3.63553000       0.48933000      -0.85875066       0.11167024      -0.41764806
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.81710232 magmom=9.9996229 free_energy=-80.81710232 stress="-0.0066069944490354665 0.004876845753808669 -0.023701235273948143 0.004876845753808669 0.0043227911081000344 0.004719947995636113 -0.023701235273948143 0.004719947995636113 -0.008463740553915342" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.01639000       1.05188000       1.32725000       0.03228025       1.70254057      -0.25823579
Cr       1.12002000       3.92967000       1.98173000       0.10098359      -0.11088540       0.42900465
Cr       2.60720000       1.51708000       2.86874000       0.53186199      -0.84224769      -1.18552016
O        5.53341000       4.37358000       0.58103000       0.30612985      -0.02628123       1.27741143
O        2.10690000       0.52696000       1.13182000      -1.53427019      -0.40473396       0.44371026
O        7.29918000       1.94730000       1.62296000       0.74561830       0.67256841       0.09076846
O        2.75490000       2.96257000       1.48216000       1.89333100       1.53092889       1.79999316
O        8.77440000      -0.39200000       2.59827000       0.14416663      -0.64716149       0.40149999
O        4.43972000       0.96738000       2.60085000       0.46735747      -0.56014907      -0.28891516
O        0.66178000       2.72708000       0.10906000      -1.56460536      -0.97316455      -0.82498247
Zn       5.61656000       1.32123000       1.00513000      -0.12351359      -0.59818285       0.25062421
Zn       4.29584000       4.03156000       2.31638000      -0.18303528      -0.00662431      -1.62401950
Zn       7.36379000       3.55512000       0.39668000      -0.81630466       0.26339268      -0.51133908
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.8456452 magmom=9.9978942 free_energy=-80.8456452 stress="-0.018536139139997618 -0.0014844337066986118 -0.006593438927304562 -0.0014844337066986118 -0.013696377087966057 0.0032395692850694232 -0.006593438927304562 0.0032395692850694232 -0.01823385543811825" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.01666000       1.02460000       1.32738000       0.19223994       1.79419285      -0.22159487
Cr       1.11894000       3.94907000       1.93144000       1.56443751      -1.82096615       0.04789022
Cr       2.69836000       1.50177000       2.83381000      -0.64164412       0.47001404      -0.01910439
O        5.56867000       4.39382000       0.67069000      -0.52791681       0.19438402       0.26885476
O        2.02200000       0.49255000       1.17345000       0.10405284       1.49083506      -0.23350172
O        7.36021000       2.04847000       1.59538000      -0.02273061      -0.68359640      -0.42147915
O        2.96143000       3.09111000       1.51993000      -1.46609471      -1.65148300      -0.31430992
O        8.55028000       4.70489000       2.60159000      -1.67088472       0.77394369       0.61216455
O        4.53916000       0.87227000       2.65447000      -0.97939343       0.18881153       0.50651422
O        0.72872000       2.27313000       2.96581000       0.06204566      -1.89051965       0.10640057
Zn       5.60478000       1.32366000       1.16753000       1.12122315      -0.48840238      -0.51282430
Zn       4.22669000       4.08509000       2.33269000       2.60865812       0.42370760       0.25854484
Zn       7.26568000       3.49638000       0.27922000      -0.34399281       1.19907878      -0.07755482
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.67815697 magmom=10.0000535 free_energy=-80.67815736 stress="-0.05055669952264978 0.029210355208298896 0.0053590165456994295 0.029210355208298896 -0.0349386195150252 -0.014715184639398778 0.0053590165456994295 -0.014715184639398778 -0.024397365934900554" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.02474000       1.08675000       1.31328000       1.16519887      -0.77613043      -1.10474427
Cr       1.18633000       3.87124000       1.89293000      -1.06392662       0.59730706       0.65175795
Cr       2.74600000       1.50581000       2.78300000      -3.82211323      -0.20540215       1.38538186
O        5.51634000       4.44500000       0.85122000       0.26080001      -0.34191048      -0.70968365
O        1.91052000       0.61837000       1.22798000       1.80759060      -1.22383607      -0.97873101
O        7.44810000       2.04739000       1.48079000      -2.46996552       0.57048549      -0.15067680
O        2.90456000       2.97852000       1.57690000       1.57484533       0.88191756      -0.68329997
O        8.53653000       4.73561000       2.63141000      -0.99894058      -0.33153638      -0.16012670
O        4.45117000       0.82774000       2.80801000       2.02504643       0.29756652       0.11555873
O        0.73453000       2.09102000       2.78931000       0.11855611       0.63546690       1.76339329
Zn       5.64786000       1.29416000       1.32384000       0.57212218      -0.38581581      -0.46358471
Zn       4.27321000       4.15332000       2.34877000       0.38748448      -1.39729898       0.04717444
Zn       7.13415000       3.49935000       0.14397000       0.44330194       1.67918677       0.28758084
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.99188472 magmom=10.0000132 free_energy=-80.99188472 stress="-0.027678298256441518 -0.0006214243093266837 0.00758062106407189 -0.0006214243093266837 -0.0198757077069939 -0.002870010203808861 0.00758062106407189 -0.002870010203808861 -0.015002928702078836" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.07943000       1.11295000       1.24332000      -1.12928467      -0.88382299      -0.48394506
Cr       1.21281000       3.81136000       1.89970000      -1.43153407       1.45094793       0.73194687
Cr       2.62733000       1.48890000       2.80001000       2.08624824      -1.12836924       0.68683847
O        5.51467000       4.43480000       0.88764000       0.28145309      -0.15336754      -0.60442811
O        2.04086000       0.51777000       1.15968000      -0.51572961      -0.49935855      -0.25092512
O        7.28799000       2.10361000       1.31239000       2.07045437       0.69598259       0.24152198
O        2.92487000       2.94896000       1.51644000       0.68744723       0.88191227       0.51256928
O        8.77998000      -0.41627000       2.58622000       0.50623272      -0.21871909      -0.29464224
O        4.54238000       0.90482000       2.98871000      -0.47161171      -0.01984233      -0.98684459
O        0.77070000       2.03705000       2.87422000      -0.83836604       0.60921211       0.38697238
Zn       5.71482000       1.23677000       1.46377000      -1.27687274      -0.74808126      -0.16307124
Zn       4.36250000       4.16527000       2.38191000      -0.86045964      -0.96518456       0.34191412
Zn       7.09744000       3.08658000       3.03515000       0.89202282       0.97869067      -0.11790675
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.61050948 magmom=9.9988766 free_energy=-80.61051162 stress="-0.014052568385848712 0.011713820602767842 0.018440245661085607 0.011713820602767842 0.007285496054842945 0.014780488269873524 0.018440245661085607 0.014780488269873524 0.0006701192153608538" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.06501000       1.08018000       1.14628000      -0.67505920       0.46764251       0.52219874
Cr       1.16553000       3.83120000       1.95249000      -0.49113313      -0.20558048       0.61119376
Cr       2.61243000       1.41673000       2.85743000       1.60598291       0.80112144      -0.07978814
O        5.54182000       4.41771000       0.83252000      -0.24663199       0.62245718       0.94561474
O        2.07276000       0.31846000       1.08888000      -0.52531904       2.19913493       0.06294254
O        7.43146000       2.22838000       1.21519000      -1.06871582      -0.82664663       0.52608187
O        2.96707000       3.07771000       1.56056000      -0.35448070      -1.19282341       0.61996990
O        8.44677000       4.77464000       2.48139000      -0.27483555      -0.01764225       0.14975427
O        4.53613000       0.98800000       2.99569000       0.13640457      -0.87895164      -0.02197409
O        0.73560000       2.13193000       3.01899000       0.47827364      -0.95114123      -0.97619042
Zn       5.73889000       1.16023000       1.57323000       0.81827299       1.00157003      -1.43087736
Zn       4.39913000       4.12137000       2.42729000      -1.58472966      -0.66483105      -0.30997961
Zn       7.03985000       3.21998000       2.90438000       2.18197098      -0.35430939      -0.61894621
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.69497062 magmom=9.988866 free_energy=-80.69647473 stress="-0.04599806127691562 0.018745981947360595 0.0285430595205949 0.018745981947360595 -0.016233526648899158 0.016789019413208504 0.0285430595205949 0.016789019413208504 0.0077094052238962756" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.00396000       1.07241000       1.07277000       1.31651864       1.50068638       0.54249729
Cr       1.10443000       3.85243000       2.03255000       0.88113841      -0.34009930      -0.27606167
Cr       2.70826000       1.39539000       2.91195000      -2.01492540       0.96389171       0.08104901
O        5.55348000       4.49417000       0.93455000       0.76347272      -1.03926531      -0.49447682
O        1.93778000       0.42392000       1.08336000       0.49323862       0.14542594       0.44181515
O        7.43783000       2.18285000       1.22035000      -1.65838458      -0.00619645      -0.11313658
O        2.84305000       2.99694000       1.76679000       1.76547413      -0.10859202      -0.64633317
O        8.50004000       4.79292000       2.38049000      -2.24823455      -0.19481473       0.80074653
O        4.50668000       0.89953000       2.97780000       1.59173538      -0.79779447       0.18630634
O        0.81130000       2.11753000       2.98741000      -0.73146167      -0.97560391      -0.21378026
Zn       5.79880000       1.13647000       1.60784000       0.24851193       1.26704362      -0.96356029
Zn       4.34780000       4.03913000       2.46204000      -1.04061367      -0.35622126       0.09771723
Zn       7.09311000       3.33933000       2.74793000       0.63353004      -0.05846020       0.55721725
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.38000774 magmom=10.0002814 free_energy=-80.38000774 stress="-0.04230252153233767 -0.03724641977374683 0.035033226712529 -0.03724641977374683 -0.05799144690652573 0.018582591303282114 0.035033226712529 0.018582591303282114 0.011397038393234304" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.03853000       1.14874000       1.03146000      -0.08099050       0.22917212       1.38157384
Cr       1.08531000       3.85328000       2.11111000       0.24910113       0.47604889      -0.30967119
Cr       2.73954000       1.41431000       2.98317000      -0.92585437      -1.52263769       0.56511589
O        5.69426000       4.37783000       0.98807000      -0.65708605      -0.56919658      -0.20654381
O        1.84445000       0.52157000       1.16466000       1.38794679      -1.24539083       0.18457704
O        7.28190000       2.11411000       1.18466000       2.33939067       1.24225073      -0.72005531
O        2.88099000       2.90579000       1.86457000       0.15435000       0.79830485      -1.94750309
O        8.71287000      -0.35959000       2.37525000       1.25766797       1.18434165       0.14218220
O        4.60643000       0.68363000       3.00396000      -0.84517532       0.58146060      -0.21424138
O        0.79907000       2.01521000       2.89478000      -0.80686561       0.68867290      -0.04775673
Zn       5.86500000       1.16317000       1.58880000      -2.26351893      -1.69064148       0.05059780
Zn       4.24917000       3.93686000       2.50445000       2.18732398       1.10900592       0.53272222
Zn       7.17669000       3.45272000       2.60544000      -1.99628977      -1.28139107       0.58900252
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.18246728 magmom=10.0000042 free_energy=-80.18246898 stress="-0.009727011583915382 -0.004093941376279007 0.027094439849162478 -0.004093941376279007 -0.02829064263050318 -0.016676854706978883 0.027094439849162478 -0.016676854706978883 0.01408550903628315" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.05083000       1.25146000       1.06969000       2.53729884      -0.89308939       0.91439008
Cr       1.08944000       3.87879000       2.17750000       0.40954385       0.32606306      -0.39260795
Cr       2.62143000       1.86638000       0.05300000      -1.01071867      -0.74774842      -2.04441635
O        5.72124000       4.12984000       0.98441000      -0.94084187       1.01596885      -0.08461775
O        1.97272000       0.36857000       1.28120000       0.75507468       1.32650125      -0.66970502
O        7.45806000       2.21261000       1.02367000      -3.01316257       0.16128224       0.50510664
O        2.88491000       2.91595000       1.64516000       0.30092750       0.20077250       1.32999124
O        8.80211000      -0.16258000       2.42329000      -1.07681709      -1.98713492       0.02258121
O        4.55121000       0.59999000       3.00232000       0.43448763       0.76149854      -0.09187687
O        0.66244000       2.07375000       2.78249000       1.00050031       0.28534569       0.78540512
Zn       5.84145000       1.12827000       1.55607000       0.05211200      -0.23346540      -0.64029675
Zn       4.24846000       3.87890000       2.58003000       1.04085768       0.00678777       0.06981012
Zn       7.17433000       3.51585000       2.48964000      -0.48926228      -0.22278177       0.29623627
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.94099906 magmom=9.9950446 free_energy=-79.94103714 stress="-0.00890444550543775 -0.015586979797227611 0.019735630922021255 -0.015586979797227611 -0.018813923252074958 -0.011694267003249983 0.019735630922021255 -0.011694267003249983 0.013310629148583818" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.03256000       1.33102000       1.16835000      -0.96722480      -0.68166582      -0.48091873
Cr       1.12796000       3.94158000       2.21937000       1.26544293       0.17523080      -0.92748253
Cr       2.55501000       1.77224000       0.03639000       1.15349834       2.19458186      -1.65159557
O        5.56758000       4.08170000       0.97173000       0.71483364       1.21717835       0.44941518
O        2.21738000       0.34304000       1.30457000      -1.12913837       0.67939637      -0.11956059
O        7.32929000       2.24206000       0.93334000       0.03797449      -1.17289023       0.71865817
O        2.81862000       2.92692000       1.61945000       0.95431126       0.09572576       1.29637459
O        8.86240000      -0.22099000       2.48934000      -1.00246709       0.10754801       0.17330882
O        4.50744000       0.69314000       2.97378000       1.02989187      -0.26149806      -0.28643350
O        0.69059000       2.20622000       2.78115000      -0.11773195      -2.11148645       1.70153651
Zn       5.79747000       1.06605000       1.48674000      -0.33024624       0.27962514      -0.40524619
Zn       4.31561000       3.82755000       2.67157000      -1.31047344      -0.13710444      -0.92864115
Zn       7.12156000       3.55832000       2.38582000      -0.29867066      -0.38464127       0.46058499
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.04039226 magmom=9.9994158 free_energy=-80.04039226 stress="-0.029331857074867636 -0.025073151741498687 0.01586122156576659 -0.025073151741498687 -0.030806549364922556 0.00275178889316121 0.01586122156576659 0.00275178889316121 -0.012758801142531315" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.05304000       1.37612000       1.26509000      -2.08027680      -2.83222089       0.39886115
Cr       1.23020000       4.00263000       2.21934000      -0.82272159      -1.51510726       0.36125938
Cr       2.65685000       1.29039000       2.93733000       1.96950003       2.39170706       1.20688905
O        5.54974000       4.28735000       1.07033000       0.93750023      -0.90065204      -0.16096817
O        2.27513000       0.40779000       1.29942000      -1.41789317       0.04470037      -0.88769219
O        7.23380000       2.04267000       1.00201000       1.51066253       0.96966742       0.75135257
O        2.85650000       2.95974000       1.88525000       0.77382077      -0.56424722      -0.98244366
O        8.85539000      -0.32475000       2.58225000      -0.06430776       0.86550786       0.00829556
O        4.55584000       0.79359000       2.89059000      -0.38517102      -0.32331192       0.11415068
O        0.77698000       2.10041000       3.01019000       0.13287198       0.92134982      -0.72121992
Zn       5.73023000       1.00851000       1.38383000      -0.39017092       1.02672285       0.18658117
Zn       4.32943000       3.76137000       2.72409000      -0.48932590       0.41267854      -0.38220180
Zn       7.03958000       3.57982000       2.29077000       0.32551161      -0.49679459       0.10713618
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.6839887 magmom=9.986738 free_energy=-79.68547727 stress="-0.08273551769455455 0.021722666002092748 -0.0018351330570108393 0.021722666002092748 -0.05882645792380795 0.022628846045635673 -0.0018351330570108393 0.022628846045635673 -0.011407913536320154" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.03155000       1.27728000       1.36922000       3.72223765      -2.08511255       0.04720014
Cr       1.28839000       3.98470000       2.23342000      -1.80199975      -0.61241829       0.67877358
Cr       2.76282000       1.42613000       2.87625000      -2.93224647      -2.29347815       2.29699707
O        5.69554000       4.32548000       1.12577000      -1.54033036      -0.53245195      -1.75198269
O        2.07342000       0.43904000       1.22602000       0.40186285       0.97417117      -0.11555515
O        7.37966000       1.97464000       1.23583000      -3.16073397       1.07112592       0.16573555
O        2.93393000       2.96917000       1.94101000       0.64151072       1.29746230      -3.02621354
O        8.90402000      -0.29468000       2.65326000      -1.19356110      -0.46307554      -0.16775094
O        4.52207000       0.83395000       2.83043000       1.47972559      -0.86028419       0.05862762
O        0.79049000       2.61617000       0.10651000      -0.68876245       0.58679150      -0.57778156
Zn       5.65264000       1.01426000       1.28583000       0.98569651       1.60997673       0.16860987
Zn       4.32647000       3.72587000       2.75733000       1.60311774       1.34098275       0.80129528
Zn       6.98739000       3.57219000       2.21254000       2.48348305      -0.03368969       1.42204477
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.36575061 magmom=9.9992632 free_energy=-80.36575062 stress="-0.03835305957673853 0.007891233535592982 -0.02311353647858697 0.007891233535592982 -0.029356836368336553 0.0018721463171159512 -0.02311353647858697 0.0018721463171159512 -0.015882226584541113" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.01070000       1.09780000       1.45611000      -0.22771795       2.46111641      -0.99479432
Cr       1.24761000       3.93991000       2.27634000      -0.08495471       0.63229701      -1.05085423
Cr       2.74364000       1.46819000       2.92664000      -1.27230180      -0.02695035      -0.40487531
O        5.64690000       4.22085000       0.89950000       2.12099961       0.25456133       1.37103287
O        1.90297000       0.52885000       1.16819000       1.20456402       0.06019576       0.74036307
O        7.27355000       1.95069000       1.47412000       0.99647446      -1.40261189      -0.30436776
O        2.99838000       3.11345000       1.54870000       0.65547133      -0.35911221       1.12220354
O        8.84677000      -0.33512000       2.68003000      -0.49407856      -0.88760024       0.60333610
O        4.56356000       0.75241000       2.78201000      -1.14196986      -0.33574657      -0.46375381
O        0.78103000       2.74504000       0.07147000      -0.64887152      -1.81636584       0.10009831
Zn       5.63096000       1.09941000       1.21178000       1.07810673       0.26403885       0.58618918
Zn       4.38068000       3.75149000       2.80851000      -2.54628917       0.08954488      -2.30922887
Zn       7.03892000       3.57881000       2.21320000       0.36056743       1.06663287       1.00465122
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.44716959 magmom=10.000603 free_energy=-80.44716959 stress="-0.041054728333981196 0.007662129824282604 -0.013842534307438573 0.007662129824282604 -0.009071425104644744 -0.016915413374630116 -0.013842534307438573 -0.016915413374630116 0.009903576175064358" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.03554000       1.05060000       1.48465000       0.22604600       0.90204915      -0.73949357
Cr       1.19528000       3.92142000       2.26981000       0.77712300       0.29329353      -1.04408387
Cr       2.65608000       1.48327000       2.95788000      -0.10981386      -0.84799058      -0.94663503
O        5.86886000       4.18492000       0.86255000      -1.32610411       0.29584572      -0.18424562
O        1.93814000       0.56729000       1.23608000       0.82032905      -0.13866955       0.39225223
O        7.38340000       1.72194000       1.64047000      -1.58260417       1.36845843       0.46861993
O        3.07381000       3.19641000       1.39605000      -0.39861421      -0.35472970       1.19356197
O        8.85324000      -0.44044000       2.75818000       0.88481460       0.70849843       0.19778835
O        4.41473000       0.63239000       2.68574000       0.79592718       0.16391588       0.39249345
O        0.78221000       2.16462000       3.01999000      -0.10577363      -0.87783437       0.62964780
Zn       5.65607000       1.18351000       1.17153000       0.08518437      -0.33366342      -0.17732223
Zn       4.33303000       3.78231000       2.76970000       0.10509434       0.22615321       0.02614942
Zn       7.10081000       3.61257000       2.26090000      -0.17160855      -1.40532671      -0.20873283
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.16886451 magmom=9.9990399 free_energy=-80.16886451 stress="-0.025031319143812587 0.009950809725359338 -0.009409156159370666 0.009950809725359338 -0.02185834501973529 -0.05044487924161826 -0.009409156159370666 -0.05044487924161826 -0.01430275102788468" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.05894000       1.06840000       1.47715000      -0.20938074       0.41045022      -0.36113236
Cr       1.18714000       3.90369000       2.20477000       1.81387273      -1.08123276      -0.72264488
Cr       2.57915000       1.44296000       2.94571000       2.08958278       0.02156546       0.71337197
O        5.91842000       4.22196000       0.85119000      -1.54933102       0.30246997       0.02534317
O        2.07884000       0.54421000       1.37372000      -0.99788118      -0.37895456      -1.42434695
O        7.34643000       1.70615000       1.89487000      -0.58763662       0.13337678      -0.10681060
O        2.98809000       3.18110000       1.47499000      -0.55008970      -1.21236773       0.23407931
O        9.06958000      -0.40955000       2.82657000      -2.65809970      -0.18684116      -0.51858259
O        4.37711000       0.59492000       2.67481000       1.10667860       0.92713742       0.55950781
O        0.70587000       2.01957000       3.01549000       0.34348295       1.41527686       1.24646836
Zn       5.67836000       1.24638000       1.12332000      -0.07747855      -0.57284465      -0.23450831
Zn       4.26332000       3.82187000       2.71782000       1.12590177       0.20158792       0.60481726
Zn       7.15568000       3.58342000       2.30292000       0.15037867       0.02037623      -0.01556219
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.28926969 magmom=9.9993589 free_energy=-80.28926969 stress="-0.02291273581415126 0.0024836594594752435 -0.02378656184046098 0.0024836594594752435 -0.031897614586637715 -0.011778186858436028 -0.02378656184046098 -0.011778186858436028 -0.0013498241654032756" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.08031000       1.11942000       1.46345000      -1.47483290       0.06006500       0.67959596
Cr       1.25182000       3.83445000       2.08737000      -2.83032794       0.87946991       1.30348770
Cr       2.61925000       1.37016000       2.96030000       1.06467332      -0.21449883       0.42509874
O        5.61408000       4.33680000       0.83213000       0.76805573      -0.47486548       0.64893483
O        2.04334000       0.43165000       1.33378000      -0.24583641       0.50939443      -0.71239509
O        7.18691000       1.70461000       2.18833000       1.00904441      -0.66879920      -0.86816417
O        2.75532000       2.88715000       1.66305000       3.75821936      -0.38896976       0.12755821
O        8.97963000      -0.39345000       2.74656000      -0.38011608       0.03636766      -0.17237927
O        4.51347000       0.77968000       2.77402000      -1.76410989      -0.10106475      -1.07052235
O        0.62224000       2.61391000       0.15707000       0.03096949      -0.37139309      -0.55414926
Zn       5.70702000       1.29418000       1.05106000       1.24107063      -0.15104608       1.05308725
Zn       4.22863000       3.88573000       2.67786000       0.14022221       0.26025786      -1.26113622
Zn       7.22807000       3.54510000       2.36019000      -1.31703192       0.62508232       0.40098367
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.73665315 magmom=9.9997387 free_energy=-79.73665361 stress="-0.03506007566253959 -0.007565780627823277 -0.007414254824208206 -0.007565780627823277 -0.028093221605945934 0.029400277671309285 -0.007414254824208206 0.029400277671309285 0.009298362825043167" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.01096000       1.16986000       1.48864000      -0.16805940      -0.13554778      -0.30269323
Cr       1.21724000       3.78550000       2.02264000      -0.47731886      -0.16981287       1.20192240
Cr       2.71617000       1.27657000       3.01568000      -3.04964605      -0.05825172       1.29620710
O        5.43859000       4.37189000       0.94620000       1.24750020      -0.34878315       0.07195107
O        1.91622000       0.34807000       1.20717000       0.67636792       0.76112908       0.33347282
O        7.23494000       1.59944000       2.30632000      -0.34741834       1.09375521      -0.55694922
O        2.95027000       2.67934000       1.83987000      -0.10294656       2.76400364      -1.53877181
O        8.87586000      -0.35671000       2.60426000       0.51593064      -0.65438245       0.79370695
O        4.42747000       0.94521000       2.72621000       3.30345237      -1.97094388      -0.39727441
O        0.66949000       2.70510000       0.24837000      -0.34598836      -0.78694095      -0.65297540
Zn       5.78252000       1.32910000       1.01647000      -0.02675861      -0.31003661       0.20947659
Zn       4.20517000       3.96128000       2.58194000       0.50846966       0.33051529      -0.80361247
Zn       7.23108000       3.52450000       2.43321000      -1.73358462      -0.51470379       0.34553961
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.19799501 magmom=9.9994273 free_energy=-80.19800086 stress="-0.008897963679485992 -0.01201889131947568 0.0015891305471232601 -0.01201889131947568 -0.029050826017395847 0.0019855192484406524 0.0015891305471232601 0.0019855192484406524 0.01595350588578505" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.97063000       1.19580000       1.51626000       1.53300123      -1.02441786      -0.68209372
Cr       1.15215000       3.74550000       2.02823000       0.67647185       0.59964502       0.55085047
Cr       2.62499000       1.71717000       0.08166000       0.62808178       2.26248220      -1.64257608
O        5.58504000       4.31750000       1.04059000       1.24126034      -0.40076642      -1.19912237
O        1.90034000       0.36467000       1.21472000       0.56889286       0.17774227       1.03114666
O        7.27100000       1.66698000       2.27636000      -0.58611368      -0.24438788      -0.10691743
O        3.00183000       2.85523000       1.74580000      -1.15847380      -1.10500092       0.08020429
O        8.94732000      -0.40572000       2.58330000      -1.18809841      -0.50918812       0.81515935
O        4.61647000       0.79866000       2.62953000      -1.19940471       0.26984011       0.68347929
O        0.70160000       2.69372000       0.23810000      -0.32660990      -1.02296949      -0.36683376
Zn       5.85960000       1.34171000       1.00465000      -0.22157534      -0.53238006       0.01428949
Zn       4.21730000       4.05164000       2.46445000       1.16906158      -0.11389636       0.35537549
Zn       7.14001000       3.49332000       2.51412000      -1.13649379       1.64329752       0.46703832
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.0864787 magmom=10.0000998 free_energy=-80.08649768 stress="-0.040200647621383645 0.01060312004273131 0.021716355730260824 0.01060312004273131 -0.026002855833208775 -0.02920600725445313 0.021716355730260824 -0.02920600725445313 -0.021856121126343178" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       8.96260000       1.13111000       1.50572000       2.18468026      -1.37070148      -0.00156715
Cr       1.11309000       3.73988000       2.06713000      -0.17001503       0.56936482       0.47413849
Cr       2.64030000       1.77357000       0.07640000      -1.20573848       0.72479035      -1.12211435
O        5.89283000       4.20191000       0.97430000      -3.66983757       0.59247960       3.07753208
O        1.99005000       0.41614000       1.42366000       0.22469386      -0.03144308      -0.49186269
O        7.26504000       1.68187000       2.19520000      -0.06556347      -0.16649926       0.30440204
O        2.80624000       2.87862000       1.67195000       2.88075539       0.30140914       1.33006677
O        8.53912000       4.66368000       2.68354000      -0.68611907       1.17891655       0.46159815
O        4.60680000       0.74348000       2.68031000      -0.09577041       1.02295401       0.57102805
O        0.70504000       2.56031000       0.17561000      -0.76480106      -0.57265385      -0.14696318
Zn       5.92329000       1.32485000       0.98996000      -0.66118627      -0.29933089      -0.62835054
Zn       4.28546000       4.11969000       2.35333000      -0.32263955      -1.95844301      -0.96999276
Zn       6.99733000       3.53333000       2.60515000       2.35154139       0.00915711      -2.85791490
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.11555867 magmom=9.9997463 free_energy=-80.11555867 stress="-0.07497694508862478 -0.0009823206877242682 0.0042088866186506275 -0.0009823206877242682 -0.012359545940766733 -0.013785173140881225 0.0042088866186506275 -0.013785173140881225 -0.029505305673725137" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.01894000       0.97748000       1.49403000       0.54277412       1.20260594       0.54111113
Cr       1.08035000       3.76276000       2.13095000       0.64158524      -0.64498977       0.66870580
Cr       2.60857000       1.89031000       0.01691000      -0.21764250       0.29597605       1.88908879
O        5.71235000       4.17768000       1.25084000       3.73175873       0.63346846      -3.70165703
O        2.07859000       0.40106000       1.55375000      -0.68308069      -0.33411388      -2.14177778
O        7.31966000       1.63576000       2.15720000      -0.46314509       0.63928510       0.05886276
O        2.93828000       2.92756000       1.82987000      -0.95356111      -0.21815045      -0.29005232
O        8.83858000      -0.45594000       2.80406000      -0.21829996      -1.08330220      -0.07152620
O        4.51898000       0.89616000       2.84738000       1.21832019      -1.23901797      -0.46202924
O        0.61872000       2.40778000       0.10856000       0.33014426       0.90961929       0.54185240
Zn       5.95008000       1.29189000       0.94560000      -0.56173354       0.29473820      -0.02792245
Zn       4.32628000       4.09975000       2.21248000      -4.38059611       0.63775617       2.59355231
Zn       6.93502000       3.58249000       2.60160000       1.01347646      -1.09387494       0.40179184
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.28495788 magmom=9.999034 free_energy=-80.28495788 stress="-0.05029418008219635 0.003972387655252447 -0.004028943180294846 0.003972387655252447 -0.024999115066353116 0.007377006165586411 -0.004028943180294846 0.007377006165586411 -0.029666516183631985" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.13110000       0.90714000       1.53791000      -1.87173165       1.85488575       0.31067398
Cr       1.08576000       3.76008000       2.23967000      -0.09948122      -0.34494381       0.53665950
Cr       2.57006000       1.98742000       0.04080000       0.30650350      -3.45623112       1.54837347
O        5.89995000       4.29231000       1.05394000      -2.87650121       0.40342169       2.11238184
O        2.03723000       0.32133000       1.38749000       0.43585994       0.98810163       0.05430433
O        7.35518000       1.67999000       2.12069000      -0.26129124      -0.09944179      -0.29709055
O        2.84198000       2.92155000       1.93384000       0.55843625       0.74802381      -2.00475238
O        8.49572000       4.65473000       2.87971000       0.19882054       0.16580636      -0.33357498
O        4.51962000       0.83487000       2.90215000      -0.49967021      -0.77895259      -0.94051857
O        0.63175000       2.44640000       0.12781000       0.49461594      -0.00142941       0.61626747
Zn       5.95936000       1.27343000       0.90325000       1.01263381       0.33380711       0.55822300
Zn       4.21514000       4.11912000       2.16628000       0.94148241       1.54833332      -0.01239596
Zn       6.94407000       3.56766000       2.58776000       1.66032313      -1.36138094      -2.14855115
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.03249165 magmom=9.9985532 free_energy=-80.03249652 stress="-0.07009138169418981 0.026687090140318195 -1.851167319192978e-05 0.026687090140318195 -0.06828134580154772 -0.023226303609035916 -1.851167319192978e-05 -0.023226303609035916 -0.008386062913145712" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.13699000       0.95202000       1.61728000      -0.47986533       1.05387064      -0.61206257
Cr       1.10698000       3.74266000       2.39609000       1.46871175       0.35344905      -0.99039237
Cr       2.57028000       1.91543000       0.13796000       0.44459569      -1.13649138      -1.60860897
O        5.75237000       4.48440000       1.04804000       0.46343065      -1.62982126      -0.29736565
O        1.99088000       0.33449000       1.23577000       0.33952612       0.15647223       1.33935365
O        7.39475000       1.70649000       2.02763000      -0.22261377      -0.12103914       0.48490086
O        2.72691000       2.93359000       1.74623000       2.63076103      -0.17832771       1.09011887
O        8.60094000       4.62129000       2.86332000      -2.76188006       1.28266653       0.80527071
O        4.41865000       0.67574000       2.80521000       1.11846791       2.32755641       1.17469164
O        0.73748000       2.52905000       0.23908000      -1.57291671      -1.47600605       0.22818953
Zn       6.00353000       1.26991000       0.87749000      -1.01772336       0.01754980      -0.84623709
Zn       4.10440000       4.21072000       2.13295000       0.09503775      -1.67648191      -0.98571912
Zn       7.02792000       3.48223000       2.48984000      -0.50553165       1.02660278       0.21786051
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.29998278 magmom=9.9990261 free_energy=-80.29998278 stress="-0.04452449891846531 -0.006668605003526463 -0.011447360672908904 -0.006668605003526463 -0.03813308351078893 -0.009248311358208031 -0.011447360672908904 -0.009248311358208031 0.004595951198141463" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.09200000       1.05178000       1.67278000       0.34261858      -0.69287151      -0.87926515
Cr       1.17665000       3.74351000       2.51855000      -0.19378161       0.31816279      -0.74633111
Cr       2.60621000       1.77804000       0.16583000      -0.76511122       1.59213519      -1.06292264
O        5.63810000       4.39961000       1.06171000       1.39310461      -0.65607651      -0.71935505
O        1.97665000       0.33093000       1.32774000       0.43731891      -0.40062765       1.47935640
O        7.41434000       1.67517000       2.01497000      -1.81420989       0.11242746       0.38040739
O        2.92942000       2.87877000       1.72995000      -1.55896729      -1.20331147       1.27565995
O        8.81062000      -0.41308000       2.90987000       0.27579852      -1.01089123       0.30337541
O        4.47254000       0.87874000       2.87476000       1.09501352      -1.07208147      -0.64208477
O        0.64303000       2.46403000       0.32830000       0.44996660       0.16518238      -0.30593779
Zn       6.00643000       1.26611000       0.81619000      -0.02489043      -0.47322801      -0.12137254
Zn       4.01654000       4.25531000       2.06719000       1.56183310       1.26357374       0.44037276
Zn       7.08999000       3.44338000       2.38202000      -1.19869338       2.05760629       0.59809714
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.2869578 magmom=9.998855 free_energy=-80.2869578 stress="-0.013636432504607922 -0.00914100557945178 -0.025602140867289833 -0.00914100557945178 -0.01609897055364647 -0.0009858955370421543 -0.025602140867289833 -0.0009858955370421543 -0.022789882741996385" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.03809000       1.10451000       1.69178000      -0.64417420      -1.45472752      -0.11133168
Cr       1.22978000       3.75431000       2.59856000      -1.35343404      -0.56754868       0.10709928
Cr       2.62715000       1.72744000       0.14090000      -0.61469334       0.87533095       2.31003701
O        5.78142000       4.16469000       0.93710000      -1.07895515       0.63632196       0.27610030
O        2.01563000       0.24601000       1.64072000       0.47522069       0.40383839      -1.48742853
O        7.24107000       1.61752000       2.08233000       0.63217237       0.21840276       0.45510917
O        2.84925000       2.67158000       1.98549000       0.66500321       2.52030861      -1.05657415
O        8.78879000      -0.40930000       2.99045000       0.85804312      -0.51457298      -0.24054413
O        4.56827000       0.95972000       2.83448000      -0.84891964      -1.70866539      -1.08499523
O        0.63128000       2.46177000       0.30565000       0.34157535      -0.00075102       0.61721874
Zn       6.01256000       1.23872000       0.75197000       0.87167736      -0.37928281       0.14188787
Zn       4.00417000       4.32818000       2.01445000       1.38132707      -0.75603688      -0.33174816
Zn       7.08239000       3.51050000       2.31064000      -0.68484279       0.72738260       0.40516950
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.18257287 magmom=9.9995886 free_energy=-80.18257327 stress="-0.03190826057271601 0.0075840392015786426 0.005862068693344399 0.0075840392015786426 -0.0390205144728573 -0.02324820024611359 0.005862068693344399 -0.02324820024611359 -0.002477355029695862" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       9.00003000       1.07940000       1.72532000       2.12382666      -0.80662214       0.32036499
Cr       1.20596000       3.73690000       2.67345000      -0.20911462      -0.04456445      -0.13549520
Cr       2.62481000       1.75470000       0.22458000      -0.32893478       0.97586204       1.17532194
O        5.74962000       4.06490000       0.85880000      -0.22193946       0.78531540       0.19594433
O        2.09882000       0.19678000       1.73130000      -0.23615247       1.35036317      -1.62935814
O        7.21427000       1.57840000       2.21994000      -0.18701119       0.45134575      -0.42737903
O        2.80717000       2.84955000       2.10172000       1.84802796      -0.37758205      -1.01113285
O        8.60538000       4.68263000       3.02346000      -2.47139127       0.27337851      -0.07495266
O        4.48530000       0.77590000       2.62761000       1.25256824       2.03060179       1.65880483
O        0.68313000       2.46435000       0.34018000      -0.99678777      -1.11832833       0.74797065
Zn       6.05632000       1.19201000       0.69659000      -0.53095402       0.21165334       0.04461859
Zn       4.06213000       4.35405000       1.94341000      -0.05480704      -3.45545271      -1.28496539
Zn       7.03583000       3.62085000       2.26510000       0.01266975      -0.27597034       0.42025792
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-80.52019613 magmom=9.9996083 free_energy=-80.52019613 stress="-0.03326970791983236 -0.003230660023871446 0.0021960383108344007 -0.003230660023871446 0.00013598430857842162 0.0057747407931718585 0.0021960383108344007 0.0057747407931718585 0.021262489838972942" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.03263000       0.97615000       1.76307000       1.41956179      -0.04423514       0.35120261
Cr       1.16606000       3.71000000       2.74008000       0.35060639       0.41025022      -0.65296115
Cr       2.61841000       1.84106000       0.37878000       0.81132525      -0.05893998      -1.36522601
O        5.68261000       4.14683000       0.80730000       1.23562552       0.50896154      -0.27835673
O        2.09796000       0.32304000       1.55327000      -0.84208226      -0.00234580       0.90764450
O        7.25793000       1.61400000       2.26176000      -0.40077660       0.39285502      -1.03912446
O        2.90400000       2.97914000       2.06150000      -1.33554578      -2.14369066       0.47779050
O        8.47487000       4.61397000       3.01724000      -0.51007267       0.26234463       0.46619341
O        4.53372000       0.86613000       2.70481000      -0.47318167      -0.76501902       0.25157672
O        0.60925000       2.34799000       0.47130000       0.24612629       0.63362774      -0.47484873
Zn       6.07997000       1.15384000       0.64487000      -0.03875423       0.75682401       0.92669560
Zn       4.14056000       4.25162000       1.81483000      -0.09866202       1.56486067       0.68829340
Zn       6.98004000       3.71973000       2.23651000      -0.36417001      -1.51549322      -0.25887967
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.82719236 magmom=9.999716 free_energy=-79.82719317 stress="-0.041658214521114054 0.017198261909627286 -0.0016105072103171712 0.017198261909627286 -0.010720394853486056 0.005504971671347958 -0.0016105072103171712 0.005504971671347958 -0.023939368383024157" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.05473000       0.89280000       1.84198000      -0.75597108       2.14267881      -0.53290155
Cr       1.13503000       3.70364000       2.77181000      -0.92783479       0.62982087      -0.42571165
Cr       2.65575000       1.91356000       0.45156000      -1.69691826      -2.16212768      -1.14781895
O        5.78987000       4.33613000       0.73755000      -1.24562219      -0.33142326       0.74683954
O        1.92728000       0.40058000       1.50235000       0.94244011      -1.55946447       1.22483788
O        7.27592000       1.70187000       2.08551000      -0.52186063      -0.04231585       0.20766853
O        2.76523000       2.79337000       2.14241000       2.13916188       2.71144648      -0.09154283
O        8.26853000       5.12272000       0.07280000       0.89729886      -0.20903150       0.30452975
O        4.46456000       0.88234000       2.89214000       0.64180769      -1.61117535      -0.53434448
O        0.59625000       2.36987000       0.48733000       0.31997929       0.15099011      -0.04330995
Zn       6.10508000       1.16184000       0.63805000       0.43881134       1.72096025       0.06987458
Zn       4.20081000       4.19109000       1.71130000      -1.68983505       0.47237415       1.14382537
Zn       6.91429000       3.73458000       2.18563000       1.45854283      -1.91273258      -0.92194624
13
Lattice="9.04639142 0.0105413 0.01207197 -0.36606936 5.1824946 0.00906107 0.08814844 -0.50588566 3.0198976" Properties=species:S:1:pos:R:3:force:R:3 energy=-79.99914229 magmom=9.9998665 free_energy=-79.99914702 stress="-0.059694224917752586 0.01686780791153085 0.0003153856656251116 0.01686780791153085 -0.03460350578721914 0.00043153298520532253 0.0003153856656251116 0.00043153298520532253 -0.0014562197760912428" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.09365000       0.93279000       1.91251000      -0.61982439       1.18067613      -0.91373184
Cr       1.05869000       3.72774000       2.78227000       2.03587485       0.21061406      -0.74454709
Cr       2.63643000       1.87981000       0.45324000      -0.49674949      -0.85707410      -0.37849238
O        5.75639000       4.47349000       0.76183000       0.77295140      -1.02925344      -0.25460758
O        1.86948000       0.15759000       1.66499000       1.10045032       1.51751534       0.07379096
O        7.28940000       1.78509000       1.95223000       0.58314156      -0.26282146       1.49287951
O        2.87052000       2.99473000       2.25447000       0.04182787      -1.45442021      -0.15403441
O        8.42473000       5.13574000       0.19138000      -2.72028186       0.35963657      -0.30761756
O        4.38791000       0.57705000       3.01399000       0.95301664      -0.24807645      -0.05342383
O        0.67563000       2.47511000       0.44036000      -0.35887995      -1.62846306       1.39927343
Zn       6.14370000       1.26205000       0.63043000      -1.44218549       0.42116835      -1.34827778
Zn       4.16775000       4.16169000       1.66602000      -0.77780377       1.48415440       0.53152130
Zn       6.90824000       3.64163000       2.08491000       0.92846231       0.30634386       0.65726730
