14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.73146776 magmom=11.9996303 free_energy=-98.73146776 stress="0.03389267361352824 0.00016088911587742975 -0.00016501147037583836 0.00016088911587742975 0.03423159989852725 0.0007622949206375038 -0.00016501147037583836 0.0007622949206375038 0.03422311947893829" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.11987000       4.49643000       4.49553000       0.00002592       0.00038996      -0.00014935
Cr       2.11986000       1.49881000       4.49616000       0.00031513      -0.00006537      -0.00038591
Cr       4.23973000       0.00000000       5.99529000       0.00005509      -0.00002691      -0.00039249
Cr       0.00000000       2.99762000       5.99463000      -0.00016482       0.00035804       0.00047474
O        2.21654000      -0.00114000       3.13320000       0.04712796       0.01505330       0.07142698
O        4.14306000      -1.36326000       4.49561000      -0.04719302       0.07112775       0.01495956
O        4.14307000       1.36325000       4.49731000      -0.05327254      -0.07595391      -0.01156760
O        2.02320000       2.99650000       3.13258000      -0.05286079       0.01134831       0.07609900
O        2.21653000       0.00113000       5.85971000       0.05286222      -0.01149150      -0.07597319
O        0.09667000       1.63438000       4.49498000       0.05306638       0.07571264       0.01154624
O        0.09667000       4.36089000       4.49668000       0.04726851      -0.07119122      -0.01488617
O        2.02320000       2.99877000       5.85909000      -0.04721164      -0.01522126      -0.07132222
Zn       1.05993000      -0.00000000       1.49881000      -0.00001734      -0.00035585      -0.00023916
Zn       3.17980000       2.99763000       7.49347000      -0.00000105       0.00031601       0.00040957
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.89464537 magmom=12.0000788 free_energy=-97.89464537 stress="0.006861728124899625 -0.0035449739537230427 -0.003310124458907596 -0.0035449739537230427 0.0195262315926062 -0.008334037887366481 -0.003310124458907596 -0.008334037887366481 0.01427537558785479" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.11503000      -1.47776000       4.52300000      -0.13042532      -1.32020644      -0.23283468
Cr       2.15711000       1.48107000       4.48450000      -2.58791005       0.68921822       0.28381473
Cr       0.02043000       3.02002000       2.99898000      -0.48208727      -1.58075179       0.70306226
Cr       4.21699000       0.04674000       3.05150000       0.63711418      -1.89067661      -1.31205348
O        2.26728000      -0.07362000       3.18494000      -1.23023490       0.94601949      -0.65055640
O        4.13253000      -1.39963000       4.49052000       0.35210283      -0.10222822       0.33818376
O        4.02910000       1.27713000       4.52880000       2.13858727       1.98326459      -0.11060891
O        1.96024000       3.07767000       3.08486000       1.02703115      -0.70609559       0.36460752
O        2.29434000      -0.04554000       5.88280000      -1.32747785       0.36604258       0.15270213
O        0.02203000       1.69788000       4.57706000       1.03288449      -0.58636197      -0.77790001
O        4.23736000       1.27775000       7.48359000       0.59680873       1.81278683       0.45532653
O        2.00201000       2.97240000       5.81652000       0.16906053       0.28840147       0.31198850
Zn       1.09139000      -0.06610000       1.51483000      -0.11646493       0.35661061      -0.05097846
Zn       3.18650000       3.05719000       7.40150000      -0.07898885      -0.25602317       0.52524652
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.70682484 magmom=11.9986383 free_energy=-97.70682484 stress="0.021090156822490564 -0.014384285372041299 -0.006049981540212474 -0.014384285372041299 0.017410164302654643 -0.0032334339627382988 -0.006049981540212474 -0.0032334339627382988 0.017315438553926504" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.10478000       4.46381000       4.53431000      -0.19821506       1.39773519      -0.80624038
Cr       2.05532000       1.50680000       4.49406000       2.55617831      -0.53216231       0.11417980
Cr       0.01491000       2.96470000       3.05257000      -0.47373772       1.94119864      -1.30789909
Cr       4.21893000      -0.01223000       3.03751000      -0.49857292       1.23959369       0.68582727
O        2.14359000       0.02853000       3.20088000       1.05902582      -0.45007967      -0.12058876
O        4.13128000      -1.38980000       4.56095000       0.18473616       0.24543793      -0.25443606
O        4.22329000       1.45670000       4.54210000      -2.16926793      -2.97634198      -0.04116471
O        2.02250000       3.01708000       3.17647000      -0.01080288      -0.04254813      -0.85764520
O        2.17133000      -0.02798000       5.86216000       0.77231851       0.30798999       0.17713316
O        0.17562000       1.70881000       4.51376000      -2.12365124      -1.03723309       0.27737972
O        0.05933000       4.45530000       4.55831000       0.06999570      -0.97960075      -0.32476395
O        1.96188000       2.99669000       5.77493000       0.36144462      -0.12451286       1.61730307
Zn       1.13327000      -0.13870000       1.53541000       0.44472480       1.80824596      -0.20365322
Zn       3.19164000       3.12947000       7.29790000       0.02582383      -0.79772261       1.04456835
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.89218044 magmom=11.9995219 free_energy=-96.89218044 stress="0.0010620642305655095 -0.015231984060418018 -0.013815845402204985 -0.015231984060418018 0.0031891407312189387 0.0048805815841299295 -0.013815845402204985 0.0048805815841299295 -0.0008275161631917879" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.08391000       4.45443000       4.50579000       1.13266602       1.27569372       0.34155518
Cr       2.03504000       1.51642000       4.52670000       1.54648859      -0.27981269       0.38027266
Cr       4.21050000      -0.01406000       6.05426000       0.36945278       0.95260126      -0.11466641
Cr       4.19645000      -0.04668000       3.04982000      -0.28625132       0.94520844       0.17047659
O        2.18349000       0.10851000       3.22245000       0.14748392      -1.66890421      -0.97893644
O        4.12580000      -1.28203000       4.61331000       0.02585056      -1.94300979      -0.83209201
O        4.14535000       1.18963000       4.55013000       0.13565561       2.44498752      -0.00712770
O        2.08578000       2.92507000       3.21577000      -0.78918607       1.15183825      -0.76860486
O        2.14101000       0.06164000       5.83231000       0.46847871      -0.87176701       1.19464291
O        0.07175000       1.59886000       4.44915000       0.47685089       1.83031416       1.23226768
O        0.20518000       4.52231000       4.60440000      -2.04350591      -1.41068691      -0.75867840
O        1.91345000       3.02951000       5.93683000      -0.21175251      -0.57826308      -1.45079024
Zn       1.20959000      -0.16324000       1.55514000      -1.04461450       0.44450977      -0.34705519
Zn       3.20516000       3.18865000       7.20493000       0.07238324      -2.29270944       1.93873625
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.87200701 magmom=11.9997565 free_energy=-96.87200701 stress="-0.02942175385536621 -0.007557857188025697 -0.005022278159309414 -0.007557857188025697 0.01272389109623937 -0.008008019055722824 -0.005022278159309414 -0.008008019055722824 -0.016740828190719283" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.09946000      -1.47622000       4.48420000      -0.49644774      -1.76612461       0.96936856
Cr       2.12494000       1.50165000       4.57177000      -2.51044500       0.78082382      -1.00549369
Cr       4.18100000       0.05638000       6.03496000       1.42791456      -2.00337535       0.61319157
Cr       4.15956000      -0.02855000       3.08471000       0.96862615      -0.00541605      -0.68532664
O        2.27479000      -0.08278000       3.16947000      -1.95047619       1.04442564       0.38807020
O        4.09967000      -1.42484000       4.54264000       0.28139468      -0.26432293       0.43037917
O        3.98174000       1.21235000       4.54203000       2.21180309       2.73022670      -0.05696769
O        1.96898000       3.02295000       3.17303000       0.37318676      -0.30096972      -0.26257116
O        2.23996000       0.02463000       5.94602000      -1.00921113      -0.33946279      -0.88625171
O        4.19829000      -1.19933000       7.58855000       0.79220076      -2.29778038      -1.30547996
O        0.07835000       4.30354000       4.49537000      -0.53285385       2.21412746       0.39450965
O        1.83303000       2.97059000       5.87619000       2.07231686       0.41585984       0.04573749
Zn       1.26183000      -0.14887000       1.56118000      -1.67696871       0.51173947      -0.18267180
Zn       3.22873000       3.14468000       7.19066000       0.04895976      -0.71975111       1.54350600
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.32211471 magmom=11.9984177 free_energy=-97.32211471 stress="0.01679399792799673 -0.00731096796566113 -0.008029556743610673 -0.00731096796566113 0.026363880799177373 -0.010511600769452447 -0.008029556743610673 -0.010511600769452447 0.015119751665021925" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.09745000       4.48880000       4.50521000      -0.58135931      -0.90968518       0.28457815
Cr       2.10832000       1.52511000       4.55664000      -0.50908386      -0.25825782      -1.26526153
Cr       4.21726000       0.03131000       6.04647000      -0.46908956      -0.22314208      -1.03846157
Cr       4.17177000      -0.01119000       3.07875000       0.25284074       0.42187743      -0.23974444
O        2.15641000      -0.09778000       3.22366000       0.83026239       1.59640027      -0.03887232
O        4.08638000      -1.53521000       4.51402000       0.46175923       1.87412880       0.06660725
O        4.09317000       1.59337000       4.52198000      -0.67708943      -3.05736665      -0.07620168
O        1.89721000       3.07371000       3.14069000       1.03883699      -0.72202011      -0.23172565
O        2.23321000      -0.06023000       5.88135000      -0.16642925       0.64040430      -0.23356759
O        0.04006000       1.72895000       4.55524000       0.15448060      -0.90518534      -0.17835603
O        4.13492000       1.37513000       7.45827000       1.23102681      -0.27867767       1.02938474
O        1.98526000       2.97610000       5.78474000      -0.73919133       0.68385295       1.26962262
Zn       1.23218000      -0.11181000       1.55330000      -0.52792281       0.97086158      -0.45637452
Zn       3.24644000       3.06361000       7.25046000      -0.29904121       0.16680951       1.10837257
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.0991324 magmom=11.9992574 free_energy=-98.0991324 stress="0.020045932516455808 -0.0010784736012046045 -0.005271013002164013 -0.0010784736012046045 0.014872166046276638 0.0022794090630135853 -0.005271013002164013 0.0022794090630135853 0.014967895910268422" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.07947000       4.43602000       4.52506000       0.22265807       1.80338298      -0.69291305
Cr       2.07120000       1.53883000       4.49782000       0.84978425      -0.15412860       0.50560871
Cr       4.22813000      -0.00227000       6.01439000      -0.51511277       0.22075009      -0.30368724
Cr       4.19272000       0.01726000       3.06151000       0.07186293      -0.02844644      -0.43503601
O        2.20525000       0.08437000       3.26363000      -0.44003199      -1.36219513      -1.77530140
O        4.10773000      -1.30750000       4.50726000       0.42228895      -1.18106807       0.20947744
O        4.09202000       1.38468000       4.51037000       0.64667443       0.37094589       0.35615768
O        1.96594000       3.00982000       3.13142000       0.42111172       0.12330257      -0.25426406
O        2.21487000      -0.01740000       5.78320000      -0.39290792       0.13950386       1.53038977
O        0.12984000       1.58964000       4.47627000      -0.89242836       0.85357656       0.39100883
O        0.00305000       4.34773000       4.57338000       0.58809549      -0.20784137      -0.64192265
O        1.97469000       3.04985000       5.85623000      -0.08152041      -0.70572975       0.43132344
Zn       1.17984000      -0.05180000       1.53054000      -0.51851280       0.35534874      -0.20402078
Zn       3.24229000       3.01684000       7.33852000      -0.38196159      -0.22740135       0.88317934
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.2099624 magmom=11.9997102 free_energy=-98.2099624 stress="0.018750977251808368 -0.0005491994007256457 -0.002185692560069592 -0.0005491994007256457 0.02100318613636832 0.00796196753490912 -0.002185692560069592 0.00796196753490912 0.011996128179927566" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.08815000       4.48023000       4.51233000       1.11976712       0.49688558      -0.08901283
Cr       2.08298000       1.52477000       4.47412000       0.42167442      -0.46211779       0.66999509
Cr       4.21403000      -0.01814000       5.98342000       0.41405653       0.01552346       0.93966290
Cr       4.20942000       0.02634000       3.03239000       0.19284836      -0.97728610      -0.35008019
O        2.21310000       0.04418000       3.10279000      -0.21389354      -0.39850733       0.77933588
O        4.14498000      -1.29218000       4.52314000      -0.34642887      -1.41997102      -0.26880212
O        4.12898000       1.25670000       4.54053000       0.00847971       2.14763711      -0.29935586
O        2.04739000       2.98382000       3.13845000      -0.05101228       0.25302524      -0.22063798
O        2.17744000       0.03532000       5.88397000       0.22103327      -0.31029810      -0.67255680
O        0.10300000       1.65460000       4.47971000      -0.38529146      -0.46350227       0.20401144
O        0.17945000       4.27527000       4.54077000      -1.55152893       1.42970153      -0.68305676
O        1.93992000       3.01496000       5.90926000       1.08216163      -0.21921029      -0.38137928
Zn       1.12247000       0.00729000       1.50575000      -0.88463794      -0.02419874      -0.03063894
Zn       3.22239000       2.98039000       7.43594000      -0.02722803      -0.06768126       0.40251547
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.29788965 magmom=11.9980388 free_energy=-98.29788965 stress="0.029659890297408092 0.007528141606496222 0.0023672106437967067 0.007528141606496222 0.029169598746650247 -0.002569699892352842 0.0023672106437967067 -0.002569699892352842 0.03672292704572213" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.14238000      -1.45223000       4.49282000      -0.93871856      -1.78490214       0.09094690
Cr       2.12096000       1.49058000       4.49079000       0.06590075       0.42752105      -0.12342990
Cr       4.22370000      -0.02215000       5.99383000       0.61218182       0.71261061      -0.20595824
Cr       0.00167000       2.98785000       5.98542000       0.28404462       0.54375663       0.17510907
O        2.22382000      -0.07341000       3.12206000       0.15263085       1.13087676      -0.24908262
O        4.09450000      -1.44990000       4.50601000       0.46076283       1.68701975      -0.07824068
O        4.14361000       1.43067000       4.51487000      -0.21819621      -1.34387096      -0.40751616
O        2.05983000       2.99912000       3.16730000      -0.55557191      -0.16803896      -0.32732994
O        2.22374000       0.01795000       5.83566000      -0.10769778      -0.04476535       0.35699044
O        0.04854000       1.68513000       4.51383000       0.36831013      -0.71240213      -0.25257410
O        0.12344000       4.40157000       4.40216000       0.04167968      -0.76723510       0.89889626
O        2.04267000       2.94672000       5.83890000      -0.39655986       0.55321919       0.38817975
Zn       1.03177000       0.05533000       1.48130000       0.57854699      -0.75698897       0.10373676
Zn       3.20032000       2.94516000       7.54362000      -0.34731335       0.52319963      -0.36972754
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.98022521 magmom=12.0002884 free_energy=-97.98022521 stress="0.003213770356622096 0.004941950486112099 0.004447999001783961 0.004941950486112099 0.009965192334430549 -0.014331164861546331 0.004447999001783961 -0.014331164861546331 0.013101015598092543" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.15355000      -1.48630000       4.46827000      -0.73269419      -0.05974481       0.22625822
Cr       2.17104000       1.47964000       4.50967000      -1.03926869      -0.05063531      -0.59849096
Cr       0.02901000       3.01487000       3.00576000      -1.10958022      -0.30731083      -0.77676243
Cr       0.05676000       2.96949000       5.93689000      -0.61918151       0.90910600       0.24065041
O        2.29861000       0.00252000       3.17342000      -1.07244679      -0.00619370      -1.49398547
O        4.10521000      -1.27540000       4.45701000       1.19736360      -1.18029501       0.21670863
O        4.09706000       1.37083000       4.39475000       1.53861279       0.43925224       0.59024311
O        1.94342000       2.98576000       3.18147000       1.36006754       0.05004075      -0.64651328
O        2.30267000      -0.01873000       5.77938000      -1.12536906       0.16822249       1.42056007
O        0.09725000       1.62835000       4.50505000       0.01123983      -0.55860703      -0.25561587
O        0.07417000       4.35809000       4.41900000       0.49607760       0.19783042       0.78504663
O        2.06676000       2.97069000       5.78125000       0.11883177       0.41084506       1.18172361
Zn       0.94350000       0.07067000       1.45770000       0.86696614      -0.47094272       0.17506264
Zn       3.15415000       2.93318000       7.65345000       0.10938118       0.45843245      -1.06488531
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.06179353 magmom=12.0000301 free_energy=-97.06179353 stress="0.022862959004925208 0.004849626869552184 0.016380847978480252 0.004849626869552184 0.015702400505281423 0.009418768251945273 0.016380847978480252 0.009418768251945273 0.009006555970586286" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.12159000       4.44991000       4.45666000       1.21672758       2.31960742       0.78403437
Cr       2.18818000       1.46216000       4.49743000      -0.45435284      -0.37367928      -0.16335477
Cr       0.02573000       3.05247000       2.97353000      -0.69203898      -1.32182220       0.09118630
Cr       0.09005000       2.99049000       5.89419000      -1.04916548      -1.28745420       1.44457976
O        2.22831000       0.13999000       2.98932000       0.32804688      -1.28910878       0.99231681
O        0.06853000       1.81587000       1.43923000      -1.54134255      -1.65348075       0.33184523
O        0.00233000       4.29585000       1.37511000      -0.70032035       1.18808981       1.06164513
O        1.97848000       2.97919000       3.15241000       0.01676143       0.17586062       1.22609102
O        2.23009000      -0.02264000       5.90854000       0.47245643       0.13341675      -1.28599667
O        0.21509000       1.50683000       4.44411000      -0.76742366       0.74316737       0.32355181
O        0.16691000       4.26363000       4.56699000      -0.51087294       2.23866529      -2.09135379
O        2.07380000       3.07632000       5.88240000       0.78203190      -0.96330274      -0.30541231
Zn       0.87672000       0.05900000       1.43528000       1.13955442      -0.14394546       0.29878782
Zn       3.09681000       2.94989000       7.73792000       1.75993815       0.23398614      -2.70792071
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.27708386 magmom=11.9986174 free_energy=-97.27708386 stress="0.033115234270181655 0.001742651517787021 0.008276082560347894 0.001742651517787021 -0.00018644768380831936 0.0052189851739471846 0.008276082560347894 0.0052189851739471846 0.02880986875651207" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.15168000      -1.47500000       4.51235000       0.43737127       0.02318146       0.02760386
Cr       2.16271000       1.40589000       4.45518000       0.44087226       1.63111765       0.40282612
Cr       4.20765000       0.01392000       5.92540000       1.85831359      -0.35588791       2.51614135
Cr       0.06985000       2.97625000       5.92059000       0.41004344       0.52758709       0.12020867
O        2.22680000       0.05136000       2.99376000       0.89905782      -0.53804483       0.63164707
O        4.22317000      -1.33520000       4.47898000      -0.93434709       0.92357659      -0.52944198
O        0.04207000       4.34439000       1.57519000      -1.23240172      -0.61151705      -1.67869946
O        2.07104000       3.00683000       3.35449000      -0.04377067      -0.35517200      -2.51047017
O        2.23949000       0.01298000       5.78386000      -0.10642461      -0.27423929       0.95195874
O        0.24442000       1.55927000       4.45222000      -1.62350762       0.72455687       0.41291399
O        0.22127000       4.46745000       4.44338000      -1.33474096      -1.17560577       0.57709339
O        2.16423000       3.04201000       5.92094000      -1.01810769      -0.38935639      -0.27919619
Zn       0.86336000       0.02612000       1.41971000       1.69662960      -0.24781992       0.29007620
Zn       3.11244000       2.99299000       7.69941000       0.55101238       0.11762350      -0.93266160
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.11829713 magmom=11.996969 free_energy=-97.11829713 stress="-0.004277037688003692 -0.0015115524147336255 0.0024687712007837085 -0.0015115524147336255 -0.001198549850915413 0.002228073655336165 0.0024687712007837085 0.002228073655336165 0.00020635402845593692" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.17528000      -1.42056000       4.57173000      -2.66859783      -3.09235566      -1.29169248
Cr       2.13346000       1.43219000       4.42165000      -0.02549173       1.49184499       0.94295089
Cr       4.23581000      -0.04545000       5.99708000       0.96982052       1.80917044       0.40110604
Cr       0.06158000       2.97953000       5.97518000       0.19300289       1.36072190       0.50147385
O        2.37992000      -0.11360000       3.16916000      -2.16524762       1.36280532      -1.69963195
O        4.02202000      -1.35162000       4.46126000       3.49449026      -0.89670819       0.58691108
O        4.09248000       1.28413000       4.54256000       1.24634391       0.85994703      -0.88303424
O        2.11370000       2.99890000       3.26014000      -0.74337174       0.04229926      -1.24684003
O        2.27692000       0.03999000       5.76769000      -1.22095700       0.04190835       2.42064792
O        0.06786000       1.76477000       4.53668000       0.31325814      -2.19222075      -0.96007505
O        0.12157000       4.48740000       4.36313000       0.31910969      -1.05586877       1.12923457
O        2.06731000       2.94161000       5.86272000      -0.14697643       0.50673679       0.27369796
Zn       0.92591000      -0.02574000       1.41909000       0.54196034      -0.12126265       0.33468884
Zn       3.16835000       3.04967000       7.58829000      -0.10734340      -0.11701807      -0.50943739
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.0601078 magmom=11.9995618 free_energy=-98.0601078 stress="0.021899659153982832 -0.004808364433724735 0.006632707057411582 -0.004808364433724735 0.02369538929549708 -0.003985954187005448 0.006632707057411582 -0.003985954187005448 0.03131872476390588" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.10758000       4.49470000       4.54459000       0.98347653       0.57000953      -0.56104588
Cr       2.11988000       1.51175000       4.44200000      -0.28358782      -1.08004145       0.53715361
Cr       0.04605000       2.98649000       3.06274000      -1.49160674       0.15667570      -1.92215165
Cr       0.04664000       3.01297000       6.02002000      -1.51927485      -1.15574914      -0.24749317
O        2.23537000      -0.05020000       3.13841000      -0.25606075       0.20048664       0.32340365
O        4.22610000      -1.39382000       4.52004000      -1.16987609       0.71140955       0.24033836
O        4.08847000       1.33628000       4.41120000       0.40930094       0.35854266       1.24135265
O        2.02102000       2.98660000       3.06956000       0.17750799       0.20292079       0.90320323
O        2.20436000       0.02996000       5.97897000       0.88589917      -0.31709825      -2.00380373
O        0.03070000       1.67751000       4.49677000       1.10485961      -0.34210877       0.18729349
O        0.11667000       4.32794000       4.48250000      -0.10853718       0.95917819       0.42522206
O        1.97318000       2.95878000       5.82728000       1.25015545       0.34058861       0.34418393
Zn       0.99012000      -0.06233000       1.43812000       0.25448931       0.18571533       0.92870950
Zn       3.20110000       3.07644000       7.49665000      -0.23674555      -0.79052940      -0.39636603
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.36534977 magmom=11.996891 free_energy=-98.36534977 stress="0.02078920469665113 -0.005284340178283546 -0.0025896564686659048 -0.005284340178283546 0.02130993233626893 -0.0012424896382559924 -0.0025896564686659048 -0.0012424896382559924 0.02603151055167363" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.10744000       4.47523000       4.50211000       0.51286929       0.60441193       0.02329683
Cr       2.11111000       1.51082000       4.48089000       0.47201646      -0.25752856       0.22527743
Cr       0.00907000       3.01811000       3.02175000      -0.17884408      -0.05341718       0.05501515
Cr       4.22105000      -0.00852000       3.04301000       0.26326876      -0.18692203      -0.33388136
O        2.13718000       0.01682000       3.18089000       0.70734400      -0.46033758      -0.65359222
O        4.17532000      -1.30630000       4.56886000      -0.17927897      -0.96066952      -0.77768250
O        4.12032000       1.36410000       4.48894000       0.12439509      -0.01699944       0.15143550
O        1.97384000       3.00430000       3.12921000       0.93570517       0.17408198      -0.32042331
O        2.27486000      -0.02708000       5.81789000      -0.90718442       0.34539907       0.89989060
O        0.17472000       1.61909000       4.48549000      -1.15663539       0.29849141       0.46367767
O        0.12567000       4.32677000       4.59211000      -0.68034131       0.63926639      -0.67905801
O        2.04249000       3.01384000       5.83209000      -0.16577814      -0.31897288       0.56556003
Zn       1.03973000      -0.06842000       1.47831000       0.34044453       0.72934416      -0.04906609
Zn       3.20847000       3.05869000       7.43423000      -0.08798098      -0.53614774       0.42955030
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.28357335 magmom=11.9990559 free_energy=-98.28357335 stress="0.023187854471031864 -0.0001427816927485652 -0.004941477517033558 -0.0001427816927485652 0.017281070751222885 0.00596135990626983 -0.004941477517033558 0.00596135990626983 0.016656051775786843" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.12841000      -1.50201000       4.47415000      -1.13209086      -0.37042008       0.68365234
Cr       2.12236000       1.49387000       4.52410000      -0.09895962       1.00650155      -0.36143542
Cr       4.20523000       0.03263000       5.98323000       1.03659651      -0.63289983       1.47651439
Cr       4.18203000      -0.03370000       3.03321000       1.42850978       1.12625766      -0.63896872
O        2.22034000       0.00214000       3.15914000      -0.49627181       0.14952763      -0.49547428
O        4.07006000      -1.34300000       4.48669000       1.29330088      -0.72651444       0.43177777
O        4.13743000       1.33829000       4.57824000       0.10719959       0.65495779      -0.93311060
O        2.05340000       3.03909000       3.18492000      -0.38991395      -0.59120572      -0.87852566
O        2.21853000      -0.01430000       5.78646000      -0.41697160       0.13597341       1.41858696
O        0.14670000       1.67862000       4.54685000      -0.78639245      -0.48363752      -0.58899693
O        0.06294000       4.39136000       4.55941000       0.27225305      -0.58897702      -0.46697233
O        2.03853000       3.01360000       5.87066000      -0.52956029      -0.11257415      -0.18616268
Zn       1.09769000      -0.03646000       1.51407000      -0.27707647       0.22820705      -0.31687783
Zn       3.20927000       3.01317000       7.40557000      -0.01062277       0.20480368       0.85599300
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.71239524 magmom=11.9991914 free_energy=-97.71239524 stress="0.02065840758147705 0.004016562010988995 6.798856542146343e-05 0.004016562010988995 0.030231451371331857 -0.00507737878233306 6.798856542146343e-05 -0.00507737878233306 0.015158413650970187" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.09548000       4.49413000       4.47432000       0.50350537       0.12463167      -0.07931432
Cr       2.13201000       1.53381000       4.56344000      -0.45217460      -0.82676896      -1.14495950
Cr       4.21243000       0.00611000       6.02083000      -0.17766944      -1.18606230      -1.74706608
Cr       4.22527000       0.00235000       8.96669000      -0.73573365      -0.09229650       1.08893691
O        2.30532000      -0.00538000       3.10568000      -1.21980400       0.27127170       1.35635489
O        4.11932000      -1.49197000       4.42833000      -0.57767932       1.62543094       0.78209196
O        4.13579000       1.35356000       4.52853000      -0.05330768      -0.00650804       0.00256980
O        2.04973000       2.97843000       3.13724000      -0.48865272      -0.06208275      -0.00843719
O        2.09929000       0.06565000       5.96582000       1.78200446      -0.52399873      -2.58679468
O        4.17290000      -1.28766000       7.51130000       1.14615041      -1.13305163      -0.55903159
O        0.06534000       4.31341000       4.38040000       0.22039282       1.24887358       1.28499489
O        1.89052000       2.98556000       5.82843000       1.79669543       0.54749985       0.52963178
Zn       1.16408000       0.03212000       1.55545000      -1.29239686      -0.42536679       0.72384773
Zn       3.20680000       2.95264000       7.42072000      -0.45133022       0.43842795       0.35717540
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.09347074 magmom=12.0052182 free_energy=-97.09347074 stress="-0.007374977550290316 0.004716889924549323 -0.007365389631080554 0.004716889924549323 -0.0042054395954396395 0.011616230588052782 -0.007365389631080554 0.011616230588052782 -0.005510550750385784" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.07187000       4.49815000       4.47380000       1.31487447       0.10657667      -0.13702538
Cr       2.12549000       1.55885000       4.54529000      -0.27628640      -0.98920339      -0.90617211
Cr       4.22056000      -0.11438000       5.97714000      -0.62630072       1.67056065      -1.41868177
Cr       0.01609000       3.05968000       5.93200000      -1.51840734      -0.99787075       0.91112268
O        2.20980000       0.03786000       3.31946000      -0.03385753      -0.00001662      -2.60615621
O        4.08879000      -1.34214000       4.50477000       0.67738488      -0.98541583      -1.22056920
O        4.08166000       1.35603000       4.41296000       1.36888106       0.95038118       0.45125162
O        1.89505000       2.85474000       3.09085000       1.73463381       0.93126237      -0.22251142
O        2.29201000       0.07176000       5.75570000      -1.70630212      -0.81423229       2.23070173
O        4.10059000      -1.42280000       7.35009000       1.36705975       0.26786373       1.91023010
O        0.15869000       4.33034000       4.34722000      -1.37352759       0.19945468       1.01488282
O        1.96553000       3.03758000       5.79621000       0.29873568      -0.12883274       0.87248621
Zn       1.20520000       0.13126000       1.65041000      -0.77010654      -0.49565339      -0.95403532
Zn       3.17015000       2.87586000       7.47979000      -0.45678139       0.28512573       0.07447623
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.18419308 magmom=11.9995189 free_energy=-97.18419308 stress="0.019200291840883166 0.01403858694353506 -0.01096238744342062 0.01403858694353506 0.020756121883363333 0.009328854806617336 -0.01096238744342062 0.009328854806617336 -0.011099983927564748" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.10582000      -1.48482000       4.46502000      -0.57028610      -0.84585140      -0.10488118
Cr       2.11951000       1.52734000       4.48415000       0.08700042       0.12960951       1.08189365
Cr       4.20671000      -0.16698000       5.86798000       0.73349478       2.48600713       2.04828894
Cr       4.21016000       0.07935000       8.94910000       0.86255581      -0.67423671      -0.36364381
O        2.12812000       0.05720000       3.21608000       1.78349471      -0.57490805       0.28618605
O        4.11785000      -1.29811000       4.36296000       0.32778438      -1.45328564      -0.24940220
O        4.17371000       1.45653000       4.36247000      -0.23116390      -0.37886153       0.96770176
O        1.94258000       2.87868000       3.06682000       0.06133397       0.87966106       0.46646644
O        2.28028000      -0.04153000       5.78157000      -0.83853215       0.62740709       0.93507221
O        0.06770000       1.54005000       4.44311000      -0.00149046       0.73909919       0.22427262
O        0.11633000       4.36760000       4.53630000       0.07935812      -0.64841475      -1.25798173
O        2.09551000       3.06451000       5.83328000      -0.93138060      -0.61871303      -0.28220177
Zn       1.20174000       0.21169000       1.70400000      -1.85103985      -0.91222806      -3.08389958
Zn       3.10823000       2.81336000       7.54884000       0.48887087       1.24471521      -0.66787140
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.40201122 magmom=11.9995423 free_energy=-97.40201122 stress="-0.0004784994238757525 0.011807443139791944 0.00012393822717301258 0.011807443139791944 0.023142664896386934 0.012322390754985608 0.00012393822717301258 0.012322390754985608 0.024466547845659343" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.10875000       4.48501000       4.46345000       0.01667523       0.09698699       0.45249900
Cr       2.12688000       1.50635000       4.48848000       1.02206625      -0.18057151       0.79091625
Cr       4.22476000      -0.08145000       5.88729000       0.04906045       0.90984129       1.22188667
Cr       4.22418000       0.05582000       8.95656000       1.89028526      -0.63769994      -0.16060224
O        2.32846000      -0.00237000       3.14481000      -1.81216944       0.33624071      -0.11100315
O        4.15047000      -1.42584000       4.24046000      -0.83437552       1.09473981       2.05603389
O        4.18868000       1.42578000       4.46862000      -0.35221932      -0.65593713       0.41353044
O        1.98979000       3.02123000       3.15005000       0.04407127      -0.57972833      -0.77315721
O        2.17765000      -0.05772000       5.91110000       0.99590898       0.27221122      -1.06580722
O        0.23209000       1.66834000       4.52657000      -2.09480594      -0.94894813      -1.10263369
O        0.10345000       4.28360000       4.49411000      -0.34331698       1.06437902      -1.20293114
O        2.02644000       2.98989000       5.79623000       0.47056987       0.24183120       0.90151460
Zn       1.12841000       0.22519000       1.62550000       0.24816152      -1.88217808      -0.56690561
Zn       3.08060000       2.81733000       7.57122000       0.70008835       0.86883287      -0.85334059
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.93657712 magmom=11.9996304 free_energy=-97.93657712 stress="0.007282633555203105 0.007237923184904335 -2.406996800436648e-05 0.007237923184904335 0.014969490821819888 -0.006736937014229088 -2.406996800436648e-05 -0.006736937014229088 0.012040914097452794" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.10744000       4.47224000       4.48162000       0.12096754       0.97332178      -0.15873057
Cr       2.16049000       1.48463000       4.53012000      -0.74572860      -0.14883185      -0.92910327
Cr       0.00335000       3.01994000       2.97368000      -0.09523698      -1.76353915       0.10998412
Cr       0.06593000       2.99785000       5.95109000      -1.66986003      -0.15683634       0.33161014
O        2.29694000       0.00452000       3.14543000      -0.70430947       0.19955528      -0.55451838
O        4.05415000      -1.32580000       4.48082000       1.36958442      -0.67347726      -0.27062621
O        4.12790000       1.29041000       4.57760000       0.88138399       1.88306152      -1.76774066
O        2.00680000       3.02963000       3.15461000       0.45686891      -0.72474086      -0.26144785
O        2.26091000      -0.00976000       5.82165000      -1.13348213      -0.04357811       0.86283411
O        0.09722000       1.65462000       4.44188000       0.14051322      -0.64727926       0.60984062
O        0.08770000       4.34046000       4.32971000       0.18130376       0.77780294       2.13000224
O        2.01308000       2.96440000       5.85052000       0.44943436       0.30510276       0.22607730
Zn       1.07073000       0.15421000       1.52317000       0.15133571      -0.89032551       0.04945711
Zn       3.09497000       2.86630000       7.54720000       0.59722528       0.90976406      -0.37763870
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.35507306 magmom=11.9991722 free_energy=-98.35507306 stress="0.039022584918747556 0.003049437438152387 0.0013416780348015924 0.003049437438152387 0.03330897908331281 -0.004633334617186795 0.0013416780348015924 -0.004633334617186795 0.031471251068950816" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.12235000      -1.48420000       4.48948000       0.26138534       0.01339696       0.05071140
Cr       2.15566000       1.46417000       4.51536000      -0.54412385       0.68152925      -0.88027822
Cr       0.01005000       3.03414000       3.04294000      -0.03189333      -0.18615350      -0.60695401
Cr       0.05219000       2.94794000       5.96656000      -1.25952379       0.83294836       0.80045816
O        2.16758000       0.03515000       3.11320000       0.87089764      -0.53483200       0.20698521
O        4.13180000      -1.30009000       4.60872000       0.13774051      -0.50763783      -1.27062155
O        4.17183000       1.38968000       4.43894000      -0.10214973      -0.46659223       0.42085492
O        2.04012000       2.93570000       3.16453000      -0.26838500       0.68435878       0.11368109
O        2.21421000       0.02716000       5.83088000       0.12604479      -0.24936053       0.55931570
O        0.03110000       1.59754000       4.47254000       0.76886990       0.52197624       0.41101534
O        0.13597000       4.40997000       4.49824000      -0.11620110      -0.80770751       0.15325983
O        2.02697000       2.99173000       5.86924000       0.04172655      -0.15109468      -0.29374521
Zn       1.03671000       0.05520000       1.45039000      -0.00618049      -0.12780231       0.31371635
Zn       3.13272000       2.94525000       7.51159000       0.12179257       0.29697100       0.02160099
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.08802216 magmom=11.9982401 free_energy=-98.08802216 stress="0.026183020620444197 -0.002391111429454707 0.0046909415743735215 -0.002391111429454707 0.010960127561486885 0.006018271347128622 0.0046909415743735215 0.006018271347128622 0.01554004913488749" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.14839000      -1.45098000       4.50503000      -0.15305339      -1.35578490       0.82002486
Cr       2.12393000       1.48168000       4.45447000       0.19486830       0.39920187       0.98964283
Cr       0.01341000       3.01536000       3.06614000      -0.09650460       0.27064148      -0.53612657
Cr       4.21374000      -0.04588000       3.03290000       1.22158763       0.60552404      -0.16316075
O        2.21824000      -0.02666000       3.15992000      -0.50324944       0.10767727      -0.80127673
O        4.20685000      -1.32797000       4.50558000      -0.49535883      -0.44659635       0.76551984
O        4.14262000       1.36927000       4.38589000      -0.22965467      -0.23656335       1.58098827
O        1.99696000       2.98218000       3.21274000       0.50836833       0.59509779      -1.32389085
O        2.22792000       0.02266000       5.87452000       0.50287543       0.01985718      -0.20862120
O        0.13112000       1.67014000       4.56658000      -0.69161147      -1.04704105      -0.89755558
O        0.18008000       4.32174000       4.66795000      -1.13162125       1.19263725      -1.83985413
O        2.01806000       2.99037000       5.80497000       0.72990153      -0.06529452       1.01461796
Zn       1.00850000      -0.03917000       1.40547000       0.24271854       0.35930607       0.52218484
Zn       3.17547000       3.03201000       7.47925000      -0.09926611      -0.39866277       0.07750721
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.83996463 magmom=11.9982712 free_energy=-97.83996463 stress="0.002722157759250209 -0.007015381178379508 -0.0019213640743695967 -0.007015381178379508 0.024472766504620314 0.005038313913212233 -0.0019213640743695967 0.005038313913212233 0.030040859294256407" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.15887000      -1.49820000       4.56875000      -0.67936254      -0.14170535      -0.95013937
Cr       2.09778000       1.53633000       4.43635000       0.60813109      -0.64387748       0.70375748
Cr       0.01698000       3.00154000       3.05775000       0.28910332      -0.13256273       0.10043812
Cr       4.19831000       0.00519000       3.08825000       1.08814983      -0.52609901      -1.43250464
O        2.24174000      -0.08207000       3.14503000      -0.70554161       0.79706003      -0.25442142
O        4.15523000      -1.39756000       4.50152000       0.37007319      -0.31875536       0.31744370
O        4.03625000       1.24898000       4.61948000       1.33549607       1.92852905      -1.58819588
O        2.00561000       3.13996000       3.08727000       0.45776969      -1.12169962       0.55640028
O        2.34088000       0.00257000       5.84473000      -2.21101997      -0.10196597       0.78693938
O        0.16551000       1.65733000       4.51553000      -0.54286726       0.16653292       0.31413524
O        0.05560000       4.36438000       4.52085000       0.51084120       0.18034847       0.74443609
O        2.09511000       2.97399000       5.86549000      -0.92549328       0.24304270      -0.18814958
Zn       0.99084000      -0.13096000       1.38347000       0.48866832       0.43489471       0.50301730
Zn       3.22136000       3.11129000       7.44680000      -0.08394805      -0.76374237       0.38684332
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.54359895 magmom=12.0003445 free_energy=-97.54359895 stress="0.02035508476195086 -0.01963184737666096 0.005035297435542259 -0.01963184737666096 0.01909332677986859 0.00033824274612708166 0.005035297435542259 0.00033824274612708166 0.03598833312847203" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.12823000       4.42356000       4.58969000      -0.43788196       2.39102705      -2.05200638
Cr       2.10508000       1.56290000       4.47789000       0.46376653      -1.58544453      -0.08026144
Cr       0.02102000       2.99453000       3.04173000      -0.78285902       0.36665991      -0.88513545
Cr       0.00453000       3.03996000       0.06896000      -1.45323055      -0.58756579      -0.33832196
O        2.19336000       0.02548000       3.12708000       0.61374858      -0.08986259       0.60041697
O        4.08860000      -1.48778000       4.58120000       0.62745893       1.12320143      -0.36227306
O        4.10522000       1.38126000       4.63694000      -1.04774522      -1.68778042      -1.02140218
O        2.06736000       3.10589000       3.08194000      -0.36491772      -0.86225051       0.59159713
O        2.14120000      -0.05259000       5.88274000       0.98976069       0.49379801      -0.61788525
O        0.14694000       1.71909000       4.48197000      -0.11097292       0.00440016       0.86075171
O        0.01896000       4.41061000       4.41888000       0.80606576      -0.39771218       1.33127484
O        1.98728000       3.00099000       5.87597000       0.14750649      -0.25754881       0.67542072
Zn       1.00005000      -0.22317000       1.38853000       1.08113713       2.23013831       1.00805350
Zn       3.27585000       3.16908000       7.42376000      -0.53183670      -1.14106004       0.28977086
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.71359812 magmom=12.001126 free_energy=-96.71359812 stress="-0.008485553673359406 -0.008422426319803656 0.006668412365588802 -0.008422426319803656 -0.019378784690103002 -0.027008213394346895 0.006668412365588802 -0.027008213394346895 -0.011980366840214975" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.06965000       4.46546000       4.49154000       1.13473996       0.36611209       0.15426930
Cr       2.13589000       1.49255000       4.55193000      -1.73971955       0.91192910       0.71193390
Cr       4.22470000       0.00738000       5.97952000       0.11824733      -0.17112922       0.60502746
Cr       4.20992000       0.04836000       3.00851000      -0.80665631      -0.87122795       0.41170668
O        2.24656000       0.15358000       3.22432000      -1.44825379      -2.45453309      -2.04217336
O        4.06725000      -1.34762000       4.60631000       0.50374903      -0.86654024      -0.79383562
O        4.03695000       1.28223000       4.39105000       1.60935711       1.69141600       2.64400087
O        2.03715000       2.87673000       3.25831000       0.03390229       1.93483166      -2.09220578
O        2.03112000      -0.04681000       5.78464000       1.24877261       0.21875138       1.23975229
O        0.12347000       1.83088000       4.57169000      -0.84049394      -2.45358222      -1.28264186
O        0.15588000       4.34776000       4.53624000      -1.74554344       1.29634442      -1.19545659
O        1.86829000       3.03327000       5.91475000       2.75102672       0.00461996       0.59921202
Zn       1.07328000      -0.23179000       1.46374000      -0.06384925       1.45339671       0.64441420
Zn       3.32529000       3.18055000       7.41341000      -0.75527877      -1.06038862       0.39599649
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.56924955 magmom=12.0054324 free_energy=-97.56924955 stress="0.023583285106939942 -0.013063392236711886 -0.010748818817117022 -0.013063392236711886 -0.0002997862181762277 0.011727177969067018 -0.010748818817117022 0.011727177969067018 0.008734575051414957" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.06440000       4.52894000       4.40603000       0.56469838      -1.91561649       1.90846528
Cr       2.08959000       1.47253000       4.61703000      -0.34438726       1.92881841      -1.22166636
Cr       4.20232000       0.00158000       5.94822000       0.71725438      -0.43750693       1.21286564
Cr       4.14095000       0.01773000       2.96879000       1.50718533       0.37005661       0.59237032
O        2.13620000      -0.05135000       3.10501000       0.86693885       1.06334086       0.93909427
O        4.10625000      -1.29078000       4.49183000       0.00810250      -1.06634820      -0.59864779
O        4.09856000       1.31139000       4.52049000      -0.12661564       0.75991022      -0.51549832
O        1.96827000       2.93247000       3.18601000       0.30668782       0.42536890      -0.25389111
O        2.18605000      -0.01988000       5.82668000      -0.29664669      -0.29844106       0.80579828
O        0.03322000       1.66947000       4.51173000       1.35760008       1.47540003       0.18975137
O        0.07701000       4.41798000       4.50720000      -0.11804360      -0.66222251      -0.27730611
O        2.10236000       3.05295000       5.96802000      -1.68942383      -0.39513849      -1.82613508
Zn       1.14747000      -0.15663000       1.56612000      -1.32396857       0.63646206      -1.71583257
Zn       3.33016000       3.12615000       7.42542000      -1.42938177      -1.88408340       0.76063218
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.91141932 magmom=12.0068346 free_energy=-97.91141932 stress="0.009995728368576129 -0.0016436984823090487 -0.005454434340476428 -0.0016436984823090487 0.008462086616412073 0.009776485605050718 -0.005454434340476428 0.009776485605050718 0.012375345622069885" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.09044000       4.48777000       4.43606000       0.21971626      -0.09830346       0.98045757
Cr       2.05056000       1.54427000       4.60380000       1.95287383      -1.34525047      -1.68146691
Cr       4.22410000      -0.02031000       5.96787000       0.13694502       0.44322082      -0.68103475
Cr       4.16257000       0.01117000       2.96994000       0.88785979       0.93130444       0.65545426
O        2.20368000      -0.07075000       3.18051000      -0.23369265       1.47908106      -0.26395998
O        4.12006000      -1.37198000       4.35917000       0.24657751      -0.25239843       1.05179412
O        4.10641000       1.40838000       4.58965000      -0.34219734      -0.53275713      -0.98479804
O        1.95459000       3.06211000       3.09750000       0.84203500      -0.82080173      -0.32908124
O        2.26571000      -0.02774000       5.92464000      -0.94435101       0.04288186      -0.62133118
O        0.13611000       1.72357000       4.48659000      -1.25165772      -1.31294132       0.09139150
O        0.02861000       4.35000000       4.44528000       0.36828094       0.18227803       0.40070729
O        2.03347000       3.01568000       5.75792000      -0.36092815       0.79494561       1.88823714
Zn       1.14456000      -0.07570000       1.56962000      -0.72093028       0.38001739      -0.59386726
Zn       3.27445000       3.02715000       7.45947000      -0.80053121       0.10872333       0.08749749
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.25123158 magmom=12.0001224 free_energy=-98.25123158 stress="0.01087154800155726 0.0014746411783366849 0.0014171816955275847 0.0014746411783366849 0.026951613710627428 -0.005359623788363795 0.0014171816955275847 -0.005359623788363795 0.025171544145902447" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.12348000       4.45678000       4.49910000      -0.07368146       1.37397172      -0.59204224
Cr       2.10638000       1.54541000       4.52158000      -0.50016988      -0.26479098       0.06843939
Cr       0.00512000       2.97996000       2.95838000      -0.31061284      -0.32376310       0.05526682
Cr       4.21703000       0.03925000       3.00342000      -0.43721411      -0.69312809      -0.24367224
O        2.26457000       0.10789000       3.25061000      -1.11243948      -1.27115267      -1.57845578
O        4.12874000      -1.41106000       4.43332000       0.13102729       0.38218901       0.55420539
O        4.05908000       1.36420000       4.49111000       1.34083703       0.61557845       0.36765469
O        2.03050000       3.04062000       3.05682000      -0.31875631      -0.36430910       0.69282978
O        2.21392000      -0.01334000       5.85398000      -0.01071631      -0.00817133       0.28231966
O        0.08782000       1.64391000       4.48957000      -0.11383799      -0.09020322      -0.16058125
O        0.08914000       4.28865000       4.45573000      -0.16885909       1.02389530      -0.06601516
O        1.91178000       3.05320000       5.82230000       1.48296613      -0.52188080       0.91809406
Zn       1.10419000      -0.00369000       1.53564000      -0.03091949      -0.08744611       0.05779382
Zn       3.19980000       2.95818000       7.48803000       0.12237650       0.22921091      -0.35583694
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.18974013 magmom=11.9993422 free_energy=-98.18974013 stress="0.0321132229693312 0.0051800260422324605 -0.005783916891367986 0.0051800260422324605 0.026400107460611878 -0.010847696723549644 -0.005783916891367986 -0.010847696723549644 0.021825745679985898" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.14610000      -1.49505000       4.53184000      -0.78783053      -0.19252339      -0.42492715
Cr       2.14390000       1.50698000       4.44237000      -0.87797136      -0.24340897       1.31560731
Cr       0.00575000       2.97817000       2.96247000      -0.04648433       0.75185563       1.59439030
Cr       0.01028000       3.02847000       0.01738000      -0.22060158      -0.75144827      -0.96163931
O        2.17283000       0.07281000       3.08393000       0.98373315      -0.68191936       0.66504367
O        4.11950000      -1.33349000       4.58933000       0.26422067      -0.59022971      -1.49256877
O        4.18756000       1.36486000       4.45445000      -0.37624792       0.34161766       0.39113583
O        2.02044000       2.95376000       3.18965000       0.21783636       0.79784426      -0.67966563
O        2.19694000       0.00887000       5.78344000       0.20470400       0.32469993       0.76702415
O        0.04986000       1.59747000       4.47020000       0.59034236       0.58315977       0.37494552
O        0.15126000       4.35085000       4.47228000      -0.36765952      -0.16084568       0.23585041
O        1.99968000       3.02814000       5.98783000      -0.24478616      -0.27755789      -1.79768691
Zn       1.06363000       0.05655000       1.50356000      -0.07544846      -0.29666138      -0.56105829
Zn       3.13828000       2.90961000       7.50160000       0.73619331       0.39541741       0.57354887
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.02405217 magmom=11.9997871 free_energy=-98.02405217 stress="0.022152233898081856 0.004835645477170603 0.0019538803645985647 0.004835645477170603 0.01275124273739496 0.012810664238597783 0.0019538803645985647 0.012810664238597783 0.016238850306659027" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.12444000      -1.44674000       4.54146000       0.49280801      -1.00850374      -0.40331793
Cr       2.13046000       1.44642000       4.42904000       0.84161926       0.67676028       0.44482282
Cr       0.00495000       3.01777000       3.06002000       0.32763618       0.68944326      -1.08929052
Cr       0.03889000       2.97265000       5.96927000       0.18225472       0.56829546       0.95885845
O        2.27316000      -0.12294000       3.04924000      -0.47312319       1.19075987       0.27957063
O        4.12397000      -1.27099000       4.51196000       0.49718501      -0.80326161       0.25743360
O        0.00232000       4.36464000       1.49204000      -0.72419832      -0.08032239      -0.15273326
O        2.00003000       2.99864000       3.26339000       0.64902910       0.17941986      -1.84996153
O        2.25857000       0.07592000       5.81765000      -0.47560036      -0.46755366       0.76866389
O        0.15794000       1.69381000       4.50684000      -0.93325585      -1.69202845      -0.26995007
O        0.16617000       4.36625000       4.54858000      -0.89897841       0.42265998      -0.17516140
O        2.06121000       2.93821000       5.79205000       0.26781968       0.31594269       1.12444881
Zn       1.01167000       0.11147000       1.43609000       0.18994777      -0.67438270       0.24528175
Zn       3.10183000       2.87669000       7.54144000       0.05685641       0.68277115      -0.13866523
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.16373477 magmom=12.0000832 free_energy=-97.16373477 stress="0.004452207214481906 0.013822214169460436 0.009995600174220194 0.013822214169460436 0.005240715562187787 0.007818358411537246 0.009995600174220194 0.007818358411537246 0.0065512352719009305" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.12277000      -1.45485000       4.52254000       1.19822547      -0.76681867       0.03080351
Cr       2.15521000       1.40642000       4.45379000       0.27165370       0.82928006      -0.61128680
Cr       0.02544000       3.11433000       3.13431000      -0.04058302      -1.37629224      -2.22356676
Cr       0.08800000       2.92193000       5.96521000      -0.17728778       0.61041549       0.93211159
O        2.37725000      -0.12164000       3.16663000      -1.60754095       1.21422191      -1.00010469
O        4.18445000      -1.31553000       4.42664000      -0.60618103       0.15745784       1.58734681
O        4.12231000       1.31910000       4.51136000       1.06990952       0.72657733      -0.17887625
O        2.03360000       3.12007000       3.05772000      -1.20871193      -0.55473479       2.06343086
O        2.29457000       0.06820000       5.94936000      -0.42212548      -0.67519011      -0.65585157
O        0.17223000       1.58408000       4.49861000      -0.52474674      -0.04828853      -0.42177716
O        0.07633000       4.38734000       4.61604000       0.76095273       0.04093961      -0.45299178
O        2.12136000       2.90477000       5.66782000      -0.18519509       0.85117949       2.09393335
Zn       0.94844000       0.13853000       1.35089000       0.55007673      -1.82196379       0.88031767
Zn       3.06714000       2.87579000       7.58716000       0.92155387       0.81321640      -2.04348877
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.07104233 magmom=11.9990905 free_energy=-97.07104233 stress="-0.010397424044099497 0.0012356486696276227 -0.001259940504556887 0.0012356486696276227 0.0317914831478235 -0.02281136958655089 -0.001259940504556887 -0.02281136958655089 0.01903548529173495" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.20287000      -1.51410000       4.49391000      -1.24455187       1.53808965       1.33293635
Cr       2.20170000       1.43174000       4.47271000      -2.07099570       1.27978315       0.90992870
Cr       0.03568000       3.15761000       3.07871000      -1.99325101      -2.46449467      -0.14750072
Cr       0.12562000       2.89847000       6.03647000      -1.42668857       0.92202518      -0.70475335
O        2.22578000       0.11442000       3.16836000       0.68264842      -2.00981516      -1.14456520
O        4.12467000      -1.30417000       4.60970000       1.03111726      -0.27749629      -0.83330584
O        4.14013000       1.36344000       4.50193000       0.88864595       0.31827912      -0.25769651
O        1.88557000       3.13845000       3.17085000       2.84255115      -1.47887513      -0.61349111
O        2.28751000      -0.07268000       5.91631000      -0.42391502       0.95521827      -0.48560098
O        0.11796000       1.46776000       4.42516000       0.69245781       1.68948944       1.28344353
O        0.13956000       4.34541000       4.59254000      -0.02865502       0.34352837       0.49981784
O        2.11947000       3.01352000       5.91303000      -0.80147054      -0.75533841      -1.16078683
Zn       0.89545000       0.06836000       1.28704000       0.86526462      -0.32464829       0.87689037
Zn       3.06495000       2.92786000       7.54751000       0.98684251       0.26425477       0.44468376
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.3343436 magmom=11.999835 free_energy=-97.3343436 stress="0.012180635085197717 -0.0061758993244198515 0.005595437621305228 -0.0061758993244198515 -0.0008538597319669491 -0.00873200435480977 0.005595437621305228 -0.00873200435480977 0.015899696662207093" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.22674000      -1.51162000       4.52197000      -1.93590410       0.11892563      -0.51224287
Cr       2.14593000       1.50692000       4.51144000      -0.04893417      -1.02097909      -0.24465286
Cr       4.21836000       0.07541000       6.01426000       1.43920326      -0.43351275       1.99301237
Cr       0.07959000       2.93627000       0.08056000      -2.02277537       1.26551938      -0.96694809
O        2.18333000       0.08690000       3.07495000       0.80728208      -0.89657774       0.58991618
O        4.16596000      -1.29939000       4.64745000       0.57564202      -1.08363449      -1.17928697
O        0.00322000       4.36362000       1.48343000      -1.30529512      -0.74323725       0.57475047
O        2.05906000       2.93968000       3.28878000       0.29064129       1.24710336      -1.97520909
O        2.23533000      -0.03567000       5.75887000      -0.11046085       0.86741375       1.48946095
O        0.18292000       1.66752000       4.57290000      -1.11925639      -0.84266872      -0.38552055
O        0.22746000       4.29846000       4.59640000      -1.09828447       1.03118174      -0.55448441
O        1.96336000       3.02125000       5.97517000       2.11397239      -0.40571824      -0.44864192
Zn       0.89258000      -0.02414000       1.26595000       1.48956226       1.07471458       0.87440174
Zn       3.12139000       3.00104000       7.51000000       0.92460719      -0.17853016       0.74544504
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.91286609 magmom=11.999169 free_energy=-97.91286609 stress="0.03583399755348621 -0.0018290515989034712 0.007345029172953464 -0.0018290515989034712 0.013568219844042804 0.009605762617054911 0.007345029172953464 0.009605762617054911 0.01139639009392291" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.15399000      -1.49379000       4.52864000       0.38834765      -0.43015677      -0.62298231
Cr       2.09204000       1.52157000       4.51533000       1.00032316      -0.50482759      -0.38218518
Cr       4.23172000      -0.01653000       6.05263000       0.81465782       0.22423687      -0.12891275
Cr       4.21468000       0.02486000       3.05664000       1.04109344      -0.27164850      -0.37022245
O        2.28074000      -0.07196000       3.13567000      -1.15758312       0.53243923      -0.05665107
O        4.23511000      -1.38241000       4.50308000      -0.92713258       0.39641151       0.65193675
O        4.12310000       1.25585000       4.55348000       0.33213400       1.45084514       0.08044863
O        2.22107000       2.93629000       3.15849000      -1.74396644       0.75320551       0.68143430
O        2.21364000       0.08298000       5.82050000       0.19435896      -1.24485682       0.67901626
O        0.12098000       1.72760000       4.61489000      -0.38124994      -1.06229588      -1.23456135
O        0.15366000       4.37697000       4.52369000      -0.20347353       0.02366918      -0.12326713
O        2.05431000       2.97928000       5.88102000       0.01923457       0.57807416       0.19685901
Zn       0.94888000      -0.05580000       1.29208000       0.32764554      -0.24845308       1.12203620
Zn       3.20357000       3.04570000       7.51287000       0.29561049      -0.19664296      -0.49294890
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.14063894 magmom=11.9987383 free_energy=-98.14063894 stress="0.024755310865911748 -0.006187723944598456 0.003970863890663508 -0.006187723944598456 0.014638674959748858 0.012079337969827903 0.003970863890663508 0.012079337969827903 0.023958780768398042" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.11652000       4.49516000       4.50315000       0.51235859       0.11429587       0.47065651
Cr       2.10353000       1.50151000       4.51129000       0.19965867      -0.19192607       0.43359381
Cr       0.03264000       2.94576000       3.06841000      -0.61767864       1.07795137      -1.69153158
Cr       4.18469000       0.06451000       3.02435000       0.96151086      -0.86351004       0.01034409
O        2.22616000      -0.07390000       3.19516000      -0.58454738       1.21613626      -1.03759698
O        4.12756000      -1.34774000       4.48692000       0.54021757      -0.25012186       0.08424552
O        4.07039000       1.34184000       4.58787000       0.70619664       0.13749945      -0.71198053
O        2.04319000       3.04837000       3.17860000       0.09507916      -0.87802360      -0.67403021
O        2.26536000      -0.01323000       5.90791000      -0.41798667       0.03784733      -0.39800683
O        0.07270000       1.65370000       4.47853000       0.67521621       0.12443451       1.07827947
O        0.10183000       4.38221000       4.46968000      -0.16430954      -0.12462098       0.74292418
O        2.10322000       3.01752000       5.81176000      -0.96647125      -0.19229935       0.89213951
Zn       0.99929000      -0.07794000       1.36036000      -0.03154832       0.48283738       0.98730579
Zn       3.26131000       3.05991000       7.49980000      -0.90769589      -0.69050027      -0.18634275
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.15407669 magmom=12.0009713 free_energy=-98.15407669 stress="-0.0002690584698363363 -0.0066990025073769945 0.0007677360560821386 -0.0066990025073769945 0.022849763093984104 -0.012032477399635266 0.0007677360560821386 -0.012032477399635266 0.02841523570433066" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.11129000       4.49281000       4.49402000      -0.59404867       0.05179348      -0.20555674
Cr       2.13218000       1.47973000       4.53439000      -0.63944427       0.82644903      -0.02191113
Cr       0.02047000       2.97538000       2.99105000      -1.06059696       0.26053613       0.19266707
Cr       4.21056000       0.04304000       2.99933000      -0.31080292      -0.56966811       0.23479089
O        2.11589000       0.11607000       3.12650000       0.79633091      -1.13727480       0.15037888
O        4.08070000      -1.31236000       4.49193000       0.70300439      -0.80027034      -0.38870178
O        4.10821000       1.40170000       4.47618000       0.07991572      -0.54180844       0.33591144
O        1.89813000       3.00915000       3.16206000       2.36554412      -0.02413417      -0.55259828
O        2.26724000      -0.09720000       5.86590000      -0.67402295       0.93798402       0.24119245
O        0.16577000       1.65924000       4.51485000      -1.02054568      -0.43723456       0.16456856
O        0.06957000       4.31836000       4.54342000      -0.04636292       0.99674469      -0.74225174
O        1.95732000       3.02383000       5.86232000       0.96259876      -0.17564369       0.51984229
Zn       1.04690000      -0.07080000       1.47426000       0.15048112       0.86522985      -0.05302735
Zn       3.26924000       3.03856000       7.47412000      -0.71205066      -0.25270309       0.12469542
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.97414999 magmom=11.9991705 free_energy=-97.97414999 stress="0.026959754979093503 0.0016835048052649753 -0.00803559194589391 0.0016835048052649753 0.027922471255174115 -0.011658406269012512 -0.00803559194589391 -0.011658406269012512 0.02447906988582616" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.07996000       4.49093000       4.47890000       0.21809906      -0.27623909      -0.25908521
Cr       2.12216000       1.50818000       4.55207000      -0.36890470       0.91721960      -0.93636417
Cr       4.19477000       0.02917000       5.89650000       1.23599280      -0.98166421       1.60218276
Cr       4.22994000      -0.02083000       8.97593000      -0.65498722       0.41453250       0.02566632
O        2.19348000       0.13549000       3.14298000       0.27181437      -1.46351745       0.39543929
O        4.11875000      -1.37522000       4.44738000      -0.26668448      -0.14325737       0.54915306
O        4.13791000       1.31524000       4.41134000       0.18259227       1.08432071       1.05904763
O        2.09424000       2.94841000       3.08426000      -1.22989343       0.71610751       0.95856692
O        2.16493000      -0.00884000       5.79925000       0.35732212      -0.18076622       0.95966544
O        0.13697000       1.64223000       4.58615000      -0.49956931      -0.22215061      -1.50648698
O        0.06905000       4.35721000       4.50093000       0.39637511      -0.35812388      -0.84509629
O        1.93271000       3.00326000       5.96130000       1.17836848       0.17998926      -1.22028225
Zn       1.10837000      -0.01269000       1.61108000      -0.70708815       0.04184161      -1.22941971
Zn       3.23193000       2.99392000       7.45073000      -0.11343694       0.27170765       0.44701317
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.33325921 magmom=11.9989342 free_energy=-97.33325921 stress="0.026824320853303017 -7.65275178830022e-06 -0.004583911564214981 -7.65275178830022e-06 -3.0052754093963624e-05 0.012998579981526093 -0.004583911564214981 0.012998579981526093 -0.00037911878260756606" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.05866000       4.47177000       4.45719000       1.52807604       0.17972168       1.67116609
Cr       2.08129000       1.58714000       4.51027000       1.06444203      -2.17970922      -0.32328917
Cr       4.17744000       0.02981000       5.88173000       0.37698444      -1.46953651       1.15048225
Cr       4.23086000      -0.08430000       8.95770000       1.18187253       0.76513707       0.18794411
O        2.36095000      -0.11091000       3.27454000      -1.88848465       2.06602303      -2.17158750
O        4.10658000      -1.42344000       4.48415000       0.53003705       0.33468642       0.01357369
O        4.17253000       1.33836000       4.52311000      -0.03795607       0.89977555      -1.31428630
O        2.12004000       3.00900000       3.18503000      -0.68830135      -0.40878152      -1.72092757
O        2.14060000       0.09788000       5.84777000       0.21371956      -0.57928927       0.41847435
O        0.02963000       1.63635000       4.41450000       0.47736730       0.05861634       0.18720753
O        0.15627000       4.32421000       4.28181000      -1.50906177       0.66024868       1.81968566
O        2.07505000       3.01106000       5.79220000      -1.09529623       0.04619718       0.93898932
Zn       1.15298000       0.06997000       1.72134000      -0.39577007      -0.50621815      -1.11287421
Zn       3.17309000       2.94676000       7.44913000       0.24237119       0.13312870       0.25544174
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.5676368 magmom=12.0001389 free_energy=-97.5676368 stress="0.018222004098039077 0.007810885558766482 -0.016881011624358365 0.007810885558766482 0.02700376845993233 0.015271320210491492 -0.016881011624358365 0.015271320210491492 0.007359345197605321" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.11422000       4.47612000       4.50000000      -0.54395981       1.06564706      -0.47870618
Cr       2.10399000       1.54954000       4.43737000       1.01698644      -1.46201052      -0.11697424
Cr       4.18323000      -0.02606000       5.93456000       0.29591096       2.24599692      -0.29206764
Cr       0.03463000       2.89535000       5.95284000      -0.64236404       1.73115179      -0.24994700
O        2.28333000      -0.07706000       3.13326000       1.15686004       0.43456476       1.89435813
O        4.14415000      -1.34882000       4.51038000      -0.04251168      -0.62793834      -0.69543361
O        4.15783000       1.45474000       4.46859000      -0.32272363      -0.86279425      -0.32384943
O        1.96328000       3.02122000       3.08437000       0.63419898      -0.13737649      -0.31659673
O        2.22045000       0.09389000       5.92335000      -0.63071445      -0.45449031      -0.95558460
O        0.04746000       1.65474000       4.30359000       0.19174522      -1.39760681       1.84971951
O        0.06627000       4.33846000       4.37857000       0.36190089      -0.05160394       1.06908648
O        2.00272000       2.99914000       5.71542000       0.11411727      -0.32772987       1.64555907
Zn       1.16898000       0.13351000       1.76558000      -1.82106084      -0.61406948      -2.90242004
Zn       3.12322000       2.90629000       7.46192000       0.23161463       0.45825949      -0.12714371
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.13891636 magmom=12.0001234 free_energy=-97.13891636 stress="-0.027388634224414718 0.008269618322968854 -0.002679514751536187 0.008269618322968854 0.02345928822830567 -0.003900926164357123 -0.002679514751536187 -0.003900926164357123 0.015622211331171611" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.15002000      -1.47192000       4.53980000      -1.02360139      -1.31125047      -0.52172635
Cr       2.18203000       1.43555000       4.37351000      -1.97428706       3.15670626       2.36800170
Cr       4.20335000       0.00601000       5.98891000       0.10248846       0.25585533       0.08910791
Cr       0.04833000       2.96526000       5.94366000      -0.55272237      -0.60726336       0.94942076
O        2.32875000       0.05695000       3.20052000      -1.23572865      -2.41572306      -2.21831787
O        4.14655000      -1.30418000       4.44597000      -0.07428643      -0.87069364       0.83198053
O        4.08242000       1.41371000       4.36034000       1.72998809       0.24633836       1.37164641
O        1.87683000       2.99431000       2.96481000       1.12228150       0.23428825       1.78187417
O        2.25187000      -0.00212000       5.81098000      -0.58921699       0.25691495       0.88635362
O        0.13514000       1.53919000       4.47537000      -0.44609683       0.34016798      -0.57031204
O        0.05048000       4.33523000       4.66540000       0.76003287       0.68072795      -2.64671290
O        1.93855000       2.94261000       5.86062000       1.92802248       0.29616295      -0.99465072
Zn       1.10753000       0.16211000       1.67851000      -0.36551635      -0.90845283      -1.15942971
Zn       3.08559000       2.88900000       7.46800000       0.61864268       0.64622134      -0.16723550
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.16346501 magmom=11.9989099 free_energy=-98.16346501 stress="0.020411245817374996 0.007935610977553468 -0.004661716981159435 0.007935610977553468 0.029133242211893846 -0.00030467155971622076 -0.004661716981159435 -0.00030467155971622076 0.02678991303004289" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.12998000      -1.49458000       4.54025000       0.50855512      -0.50531375      -0.91465851
Cr       2.16538000       1.46408000       4.42375000      -0.44219484      -0.27388107       0.69194558
Cr       4.23387000       0.05083000       6.03487000      -0.06091212      -1.17057068      -0.46167729
Cr       0.03775000       3.00553000       5.97785000       0.15173202      -1.13458985       0.35549131
O        2.24845000      -0.11141000       3.08138000       0.16478365       1.05679653       0.14121380
O        4.10309000      -1.34440000       4.51488000       0.58630031       0.53206096       0.05691246
O        4.20701000       1.35011000       4.48509000      -0.26214977       0.26960156      -0.06448572
O        1.96708000       2.99046000       3.18471000       0.79267706      -0.09666237      -1.01025052
O        2.21643000      -0.03008000       5.80354000       0.11034474       0.85269464       1.03045072
O        0.16224000       1.54602000       4.55638000      -0.54423609       0.60473208      -0.55457812
O        0.18461000       4.35014000       4.51784000      -1.36524434       0.31038344       0.11159157
O        2.11217000       2.94637000       5.79819000      -0.64988325      -0.01239662       0.44376580
Zn       1.02762000       0.13851000       1.53241000       0.31822204      -1.01781954      -0.39279576
Zn       3.08327000       2.90841000       7.47138000       0.69200548       0.58496467       0.56707468
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.05048476 magmom=11.998593 free_energy=-98.05048476 stress="0.0474235722663717 0.0026869385148376775 0.0029725006021009094 0.0026869385148376775 0.01161500230898888 0.0002754082816285719 0.0029725006021009094 0.0002754082816285719 0.01171128243690822" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.13447000       4.46873000       4.49712000       0.26712520       1.29147597      -0.10193686
Cr       2.12093000       1.48696000       4.50875000       0.76855662      -1.08416446      -0.44906633
Cr       0.01713000       3.02816000       3.04532000       0.03601701      -0.52015751      -0.17237703
Cr       0.02982000       2.97918000       0.03078000      -0.27601977       0.49935339      -0.40880758
O        2.23541000      -0.10945000       3.04331000       0.27329196       0.93388686       0.95159082
O        4.12693000      -1.28842000       4.57438000       0.39226002      -0.79595686      -0.61471262
O        0.00468000       4.30619000       1.57289000      -0.71953873       0.67018101      -1.09321405
O        2.12481000       2.96796000       3.22917000      -0.48041564       0.03272564      -1.23274069
O        2.23126000       0.05985000       5.89466000      -0.05914152      -0.54470812      -0.51480726
O        0.12455000       1.67476000       4.52734000      -0.21280445      -0.73275840       0.01323503
O        0.13821000       4.38306000       4.40318000      -0.11163216       0.12933309       1.60049103
O        2.12327000       2.96598000       5.78334000      -0.76729249       0.26865560       1.26263639
Zn       0.98004000       0.07568000       1.40797000       0.33089079      -0.52572624       0.70846352
Zn       3.11449000       2.95071000       7.49561000       0.55870316       0.37786006       0.05124563
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.15692597 magmom=11.9992337 free_energy=-98.15692597 stress="0.020762360427772384 0.0005406395017594805 0.0036402852808373725 0.0005406395017594805 0.01865486840962397 0.0061419626851666525 0.0036402852808373725 0.0061419626851666525 0.01592514293290579" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.15607000      -1.49255000       4.45556000      -0.45791332      -0.27891661       1.02851141
Cr       2.12003000       1.46460000       4.56000000       0.11310678       1.51408533      -0.68290169
Cr       0.03534000       2.98802000       3.03619000       0.24183353       0.71297854      -0.22507580
Cr       0.00531000       2.97972000       0.04724000       0.15572044       0.96409477      -0.72905822
O        2.29497000       0.05847000       3.22466000      -1.30372222      -0.85114647      -1.22593497
O        4.18251000      -1.32639000       4.51497000      -0.18617954      -0.74770662       0.26179129
O        4.11659000       1.34240000       4.48063000       0.62237449       0.47930756       0.82043507
O        2.11456000       2.97015000       3.13042000      -0.99753657       0.30283965       0.90746921
O        2.27570000       0.03971000       5.85439000      -0.43425959      -0.90633438       0.63084109
O        0.09414000       1.69948000       4.50464000       0.03039487      -1.07723391       0.22433302
O        0.10238000       4.36111000       4.56208000       0.42286227       0.12045424      -0.69705811
O        1.96538000       3.01783000       5.91661000       1.03955822      -0.06818677      -0.49402272
Zn       0.95957000      -0.00757000       1.33598000       0.46816209      -0.11129076       0.70991709
Zn       3.17309000       3.00713000       7.51545000       0.28559854      -0.05294457      -0.52924667
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.78739915 magmom=11.9997291 free_energy=-97.78739915 stress="-0.01662105053480506 -0.01300385973026926 0.0032237134426671573 -0.01300385973026926 0.01926381447545337 -0.0028733099336459875 0.0032237134426671573 -0.0028733099336459875 0.0313047474097807" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.15073000      -1.46652000       4.47098000      -0.36602190      -0.80803094       0.87301952
Cr       2.12602000       1.51432000       4.57408000      -0.93925862       0.12114662       0.12044391
Cr       0.05402000       2.97364000       3.02004000      -1.62498901      -0.22966419      -0.03392381
Cr       4.22028000       0.03895000       3.02415000      -0.30122028      -0.87496416       0.42834440
O        2.17050000       0.07370000       3.24415000       0.24664593      -0.47458020      -1.39403078
O        4.16118000      -1.43457000       4.47213000      -0.01904474       0.89566937       0.09966711
O        4.05567000       1.40450000       4.50818000       0.82693965      -0.88790059       0.44120538
O        1.90971000       3.03591000       3.21698000       2.42070801      -0.52227039      -0.93830904
O        2.28549000      -0.11711000       5.85498000      -0.15879326       1.30460425       0.58861029
O        0.11958000       1.59969000       4.52240000       0.11266911       0.97932637       0.29447399
O        0.16611000       4.32981000       4.60240000      -1.13608586       1.04948451      -1.12786171
O        1.95052000       3.05284000       5.94654000       1.00696985      -0.44669667      -0.11460929
Zn       0.96818000      -0.10431000       1.30157000       0.77334129       0.87215735       0.78725472
Zn       3.24893000       3.06319000       7.51234000      -0.84186017      -0.97828133      -0.02428471
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.50192063 magmom=11.9983107 free_energy=-97.50192063 stress="0.013838234943741356 -0.006172413709957938 0.01016412457190188 -0.006172413709957938 0.013104612249001807 -0.0033310593043950126 0.01016412457190188 -0.0033310593043950126 0.021598067785261743" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.10706000      -1.47913000       4.54763000      -0.21281351       0.04216243      -1.54610443
Cr       2.08925000       1.59874000       4.58292000       1.50800279      -2.08501755      -0.62592898
Cr       0.00015000       2.94421000       3.00261000       0.75804351      -0.00807348       0.83284377
Cr       4.17126000       0.07875000       3.00914000      -0.31386245      -0.65728405       0.23111037
O        2.07687000      -0.06527000       3.02799000       1.23192247       0.74024796       1.31878972
O        4.07208000      -1.34602000       4.45271000       0.79714710      -0.41580853       0.04591449
O        4.10180000       1.25765000       4.63662000      -0.22661813       1.35520882      -1.80231819
O        2.02257000       3.02340000       3.21973000       0.29159704      -0.19457519      -0.74804758
O        2.27866000      -0.08116000       5.91646000      -0.56965656       0.85090382      -0.72515129
O        0.19658000       1.70888000       4.60651000      -1.49257338      -0.30934102      -0.46994229
O        0.07430000       4.42201000       4.42856000       0.25669231      -0.75896580       1.11748749
O        2.11297000       3.00933000       5.89772000      -0.92353941       0.77771205       0.59016882
Zn       1.02503000      -0.18987000       1.31221000      -0.41543856       0.84343168       1.51645800
Zn       3.30922000       3.08731000       7.50391000      -0.68890322      -0.18060114       0.26472009
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.99345323 magmom=11.9984384 free_energy=-96.99345323 stress="0.026621967026770388 -0.006166146448365401 0.0020975204645802305 -0.006166146448365401 -0.014975996477853488 0.007654717851191853 0.0020975204645802305 0.007654717851191853 -0.00578002343797526" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.04836000       4.50125000       4.54738000       1.17755836       0.44776808      -1.78808749
Cr       2.11477000       1.59833000       4.55820000       0.37048207      -0.25142813      -0.81179782
Cr       4.19038000      -0.07340000       6.01017000       0.81811426       1.44580114      -0.92120781
Cr       4.08882000       0.07834000       3.01122000       2.27999726      -0.50146503      -0.32813341
O        2.23660000      -0.10965000       3.04117000      -2.22987945       0.74896081       0.62029039
O        4.05876000      -1.26082000       4.46019000       0.36508246      -1.52824227       0.54012961
O        4.09786000       1.25257000       4.50088000       0.10126393       1.60218413       0.73432786
O        2.24661000       2.94847000       3.13947000      -1.82825155       0.67139868       0.54250598
O        2.19354000       0.13861000       5.81645000      -0.50820045      -1.59028593       0.88792400
O        0.09973000       1.83068000       4.59587000       0.18332742      -2.29020191      -1.06746772
O        0.02606000       4.35723000       4.40721000       0.63077865       0.28561701       0.64122050
O        2.12039000       3.07006000       5.86145000      -0.67803580       0.09023258       0.67421067
Zn       1.08663000      -0.24671000       1.41034000      -0.11036281       1.11645920       0.42934531
Zn       3.34374000       3.09951000       7.50458000      -0.57187436      -0.24679837      -0.15326009
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.39586107 magmom=11.9986049 free_energy=-97.39586107 stress="0.024527477520161305 -0.0182667430918987 -0.0013469611851672327 -0.0182667430918987 -0.001699180985827053 0.018237138191050554 -0.0013469611851672327 0.018237138191050554 0.01680963880658319" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.05734000       4.50449000       4.45297000       0.91067670      -0.01534828       1.45772680
Cr       2.16314000       1.58144000       4.49888000      -2.22940987       0.39846916       0.52866039
Cr       4.18084000      -0.02275000       5.97984000       0.20181471       0.38483965      -0.60888870
Cr       4.11466000       0.02809000       3.00455000       1.99112875      -0.91859874      -0.04929059
O        2.14924000       0.00362000       3.21374000      -0.04466923       0.44748942      -1.28071296
O        4.09213000      -1.36850000       4.55157000      -0.02293617       0.37275345      -0.64647284
O        4.05957000       1.46647000       4.39527000       0.45764839      -1.70854514       0.87246695
O        2.11738000       2.99643000       3.16611000      -0.95895825       0.42003814      -1.09810562
O        2.07112000       0.09826000       5.78922000       1.06071196      -0.74166526       0.83336467
O        0.03470000       1.66786000       4.40398000       1.02138623       1.09301999       0.95801882
O        0.11125000       4.27631000       4.51454000      -1.34142288       1.29424822      -0.81945556
O        1.96387000       3.14342000       5.86887000       0.10119430      -1.19552534       0.38734585
Zn       1.14796000      -0.24062000       1.54470000       0.23181930       1.89051602      -0.44061700
Zn       3.34137000       3.09010000       7.50217000      -1.37898392      -1.72169127      -0.09404022
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.76335733 magmom=11.9985657 free_energy=-97.76335733 stress="0.0007652622651476403 -0.0019106638246109652 -0.008187556190559038 -0.0019106638246109652 0.023866439756752192 -0.01589061358746298 -0.008187556190559038 -0.01589061358746298 0.020125721734660828" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.10029000      -1.48390000       4.44574000      -1.00151336       0.36694459       1.34992532
Cr       2.10322000       1.59026000       4.47253000      -0.57980363      -0.34097886       0.56751988
Cr       4.17857000       0.03066000       5.93105000      -0.60036026      -0.08174142       0.67716623
Cr       4.23573000      -0.04349000       8.98497000      -1.46670322       0.81908212       0.06635259
O        2.07995000       0.11925000       3.22412000       1.43292555      -1.13002751      -0.30848894
O        4.08894000      -1.37065000       4.52730000       0.25210560      -0.28861450      -0.79109615
O        4.05856000       1.36399000       4.45627000       0.68710265       0.32236348       0.00564823
O        1.86774000       3.09271000       3.09503000       1.98318501      -0.33142189      -0.54664465
O        2.16719000      -0.06269000       5.86774000      -0.01132181       0.73893570      -0.11285350
O        0.13065000       1.69678000       4.39433000      -0.97422990      -0.55232583       0.93648134
O        0.03482000       4.37039000       4.49956000       0.19309972      -0.23427143      -0.15232910
O        1.87681000       3.02520000       5.87841000       2.04042787       0.04656609      -0.11591325
Zn       1.19508000      -0.15871000       1.62126000      -1.12389661       0.44715636      -1.51918814
Zn       3.28536000       3.02210000       7.49424000      -0.83101762       0.21833311      -0.05657988
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.06663714 magmom=11.9986154 free_energy=-98.06663714 stress="0.01582071824100356 0.00030914139151068555 -0.0033783291615485794 0.00030914139151068555 0.022544586352760743 -0.01292936519673874 -0.0033783291615485794 -0.01292936519673874 0.015977401852998004" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.08999000      -1.46667000       4.50537000       0.07016558      -0.69722507      -0.48980376
Cr       2.03879000       1.57148000       4.47219000       1.67486117      -0.98410891      -0.40016367
Cr       4.16861000       0.04944000       5.93445000       1.17590803      -0.89115051       0.75886768
Cr       0.02984000       2.95286000       5.98488000      -0.59245534       1.25753846       0.38158189
O        2.26532000       0.03654000       3.20769000      -0.71773186      -0.01860236      -0.65047603
O        4.09229000      -1.36105000       4.40922000       0.60631171      -0.76829465       1.01404767
O        4.12866000       1.30638000       4.49148000      -0.02139133       1.41145968      -0.53743486
O        1.94605000       3.09574000       3.03125000       0.23353032      -0.51347468       0.89225840
O        2.24560000      -0.05615000       5.87780000      -1.28132191       0.73998520       0.09409311
O        0.08750000       1.68911000       4.51891000      -0.40888461      -0.75093373      -0.87979832
O        0.04138000       4.36297000       4.45676000       0.54980389      -0.08786221       0.34330683
O        2.04255000       2.95334000       5.83191000      -0.21370698       0.80873693       0.10260051
Zn       1.17986000      -0.07965000       1.60803000      -0.83315427       0.15261001      -0.69693221
Zn       3.20773000       2.98130000       7.48787000      -0.24193439       0.34132183       0.06785276
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.20305288 magmom=11.9982453 free_energy=-98.20305288 stress="0.03882172846770328 -0.0005966660276959148 -0.001873273240313157 -0.0005966660276959148 0.026723165488846963 0.009721755590355947 -0.001873273240313157 0.009721755590355947 0.02074735968460338" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.09414000       4.51296000       4.53272000       1.55090662      -0.06407987      -0.91438479
Cr       2.07171000       1.50276000       4.45486000       0.78151137      -0.07605332       0.20667146
Cr       4.21360000       0.02264000       5.97668000       0.36425942      -0.57206528      -0.19375566
Cr       0.01952000       3.00954000       6.00574000       0.76826201      -0.69725728      -0.15036432
O        2.32958000      -0.05376000       3.13481000      -1.34119698       0.62612202      -0.05800780
O        4.16757000      -1.39875000       4.46662000      -0.17187578       0.89174129       0.56636619
O        4.16519000       1.41816000       4.46212000      -0.28057974      -0.76414926       0.29293304
O        2.05461000       2.98974000       3.17435000      -0.66951725       0.13259347      -0.85275793
O        2.16783000       0.07570000       5.83473000       0.53689094      -0.53091837       0.18194980
O        0.02799000       1.61179000       4.50985000       0.59989690       0.40791437      -0.39678171
O        0.16415000       4.29217000       4.47160000      -1.29181675       1.06355717       0.24121196
O        2.12750000       3.01520000       5.76162000      -0.97416497      -0.51016006       1.21394039
Zn       1.11939000       0.00029000       1.55373000      -0.21933521       0.11902162      -0.23048869
Zn       3.12427000       2.96342000       7.48534000       0.34675942      -0.02626649       0.09346805
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.0108245 magmom=11.999261 free_energy=-98.0108245 stress="0.030326601586371123 0.00475716143966342 -0.0015838083249104917 0.00475716143966342 0.013017920708133705 0.012421495958456069 -0.0015838083249104917 0.012421495958456069 0.005438990056944414" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.17743000      -1.51313000       4.50872000      -0.90443418       0.38136057       0.05959816
Cr       2.16021000       1.42588000       4.44925000      -1.14377885       1.13337151       0.44192006
Cr       0.05011000       2.96861000       3.03009000      -0.88771680       1.91026234       0.76935307
Cr       0.03226000       3.03781000       6.01610000      -0.44016403      -0.67687561      -0.74969011
O        2.20186000      -0.03456000       3.09186000       0.63600216      -0.20110862       0.20532254
O        4.19136000      -1.25941000       4.62645000      -0.23272949      -1.55769294      -2.01970061
O        4.13432000       1.36580000       4.48128000       0.72784614       0.41914056       0.19541240
O        2.01715000       2.91343000       3.22002000       0.78561617       1.09796778      -1.27652198
O        2.20750000       0.08550000       5.79075000       0.18452827      -1.42992535       1.25373740
O        0.11596000       1.63307000       4.42574000      -0.38946945      -0.65721843       1.19542222
O        0.12816000       4.35875000       4.53717000      -0.05826936       0.22429253      -0.28681247
O        1.99012000       3.01077000       5.84672000       0.65987937      -0.29320739       0.18783067
Zn       1.03520000       0.09229000       1.47571000       0.16628550      -0.59695990      -0.14894455
Zn       3.05445000       2.94556000       7.48857000       0.89640457       0.24659296       0.17307320
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.69503671 magmom=11.9985841 free_energy=-97.69503671 stress="-0.001461874920400786 0.007257150103834545 0.003949899766256782 0.007257150103834545 0.03273116620801461 -0.009780804392324335 0.003949899766256782 -0.009780804392324335 0.02381272135337353" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.22192000      -1.52670000       4.47885000      -1.81503905       0.14715194       0.72800200
Cr       2.19784000       1.40118000       4.48125000      -0.98020983       0.90222746       1.00751937
Cr       0.08486000       2.99421000       3.11531000      -1.14237809       0.33127737      -1.37407889
Cr       0.02372000       3.03084000       5.98467000      -0.87348053      -0.25265661       0.24553715
O        2.19307000      -0.01971000       3.14845000       0.33405339      -0.07448364      -0.55559400
O        4.13987000      -1.27771000       4.49492000       0.65085323      -0.46735986       0.25009435
O        4.17349000       1.31351000       4.52595000       0.19967569       0.88164123       0.08115866
O        2.04713000       3.02711000       3.10548000       0.11927937      -0.55072433       1.43319617
O        2.32581000      -0.14366000       5.90231000      -0.64573505       1.10944774       0.05753692
O        0.19005000       1.61673000       4.51866000      -0.52851037      -0.35474157       0.10087435
O        0.08737000       4.42135000       4.56852000       0.68678647      -0.59993121      -0.52959050
O        1.92634000       2.94097000       5.93162000       1.69570641       0.10500411      -1.28353089
Zn       0.95097000       0.16122000       1.37911000       0.96873740      -1.62002163       0.30997212
Zn       3.02887000       2.93990000       7.49766000       1.33026096       0.44316899      -0.47109682
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.21085635 magmom=11.9985019 free_energy=-97.21085635 stress="0.0023359395845704255 0.008886129297587114 0.001278123312632974 0.008886129297587114 0.001329397422449269 -0.02915332833072882 0.001278123312632974 -0.02915332833072882 0.0024072777806944767" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.16991000      -1.51888000       4.49262000       0.44527889       0.56246977       0.74974253
Cr       2.17441000       1.42906000       4.57518000       0.38440276      -0.31761687      -0.76544802
Cr       0.05223000       3.05414000       3.13416000       0.45707369      -1.81188883      -2.12250149
Cr       4.21915000       0.00641000       8.96659000       1.08051718       0.18915257       1.06882672
O        2.29408000      -0.00051000       3.19778000      -1.02860334       0.28018018      -0.55583621
O        4.11237000      -1.35823000       4.33059000       0.31742386       0.79350601       1.81900831
O        4.21921000       1.37457000       4.57381000      -0.33427424      -0.34511834      -0.25138553
O        2.07767000       3.04632000       3.24785000      -0.15053312      -1.57026124      -1.54346998
O        2.36495000      -0.20090000       6.00640000      -0.83103940       1.28444714      -0.64976127
O        0.18148000       1.56657000       4.64442000      -0.56905959      -0.12576547      -1.26375664
O        0.18632000       4.32392000       4.50950000      -0.96289160       1.41687077       0.75344128
O        2.12307000       2.90264000       5.76784000      -0.42971930       1.00296025       1.85884461
Zn       0.90992000       0.14104000       1.27952000       1.08261215      -1.71260893       0.75716407
Zn       3.07461000       2.96019000       7.48949000       0.53881206       0.35367301       0.14513163
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.51579827 magmom=11.9994434 free_energy=-97.51579827 stress="0.014070734760031272 -0.0012714307046765266 -2.1049090070457235e-05 -0.0012714307046765266 0.011484102870514186 0.018016387853410875 -2.1049090070457235e-05 0.018016387853410875 0.00503129738965668" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.12332000      -1.48239000       4.54272000       0.80359468      -0.24375626      -0.88394609
Cr       2.15346000       1.46218000       4.64455000      -0.15541942       0.65706938      -1.88426425
Cr       0.03085000       3.03244000       3.03063000       1.11194139      -1.37795749       0.86793343
Cr       4.21150000      -0.02034000       3.01820000       0.51255769       0.71387153      -0.12852358
O        2.28202000       0.06384000       3.20384000      -0.84520529      -0.71536558      -0.24872595
O        4.11261000      -1.27870000       4.49016000       0.65597198      -1.07835123       0.32313056
O        4.17048000       1.34767000       4.58360000       0.33042922       0.34876474      -0.70818285
O        2.04166000       2.82165000       3.24978000       0.09588456       1.79555090      -0.95013961
O        2.29533000       0.02117000       5.92940000      -0.22650332      -0.68067041      -0.03231927
O        0.10051000       1.56713000       4.57667000       0.39765387       0.89279471       0.17841870
O        0.16949000       4.33927000       4.53101000      -0.59639522       0.20881093       0.22812215
O        2.26918000       3.03919000       5.83336000      -1.89177455      -0.26335470       0.41921214
Zn       0.91682000       0.01352000       1.20301000      -0.36179628       0.19750136       1.80946739
Zn       3.17335000       3.00561000       7.48677000       0.16906067      -0.45490787       1.00981723
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.67353642 magmom=11.9994115 free_energy=-97.67353642 stress="0.03119411347735477 -0.005703838666324397 0.005137186033765897 -0.005703838666324397 0.006217165436496176 0.016383372887374494 0.005137186033765897 0.016383372887374494 0.010498089799613685" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.11822000      -1.45849000       4.55253000      -0.22558926      -0.27547180      -0.62624542
Cr       2.12641000       1.53486000       4.58311000      -0.08324814       0.51926106      -1.39479398
Cr       0.06856000       2.95393000       2.97690000      -0.54020831       1.47529417       1.86137662
Cr       4.21728000      -0.00972000       3.05987000      -0.06172824       0.40357397      -0.35692136
O        2.18521000       0.00975000       3.20620000       0.21940933      -0.17452720      -0.31586088
O        4.17979000      -1.36475000       4.65076000      -0.48332455      -1.02830197      -2.01463357
O        4.12888000       1.31590000       4.50415000       0.00392641       0.37005156       0.38800280
O        2.00422000       2.87807000       3.11962000       0.82675626       1.35755155       0.56985647
O        2.21863000       0.09860000       5.82044000       0.24058688      -1.13157929       1.07469102
O        0.11348000       1.73680000       4.53905000      -0.03385851      -1.10052291       0.29459512
O        0.09279000       4.36669000       4.60364000       0.40038715      -0.02001226      -0.61001461
O        2.06190000       3.14981000       5.95472000      -0.37761116      -1.08555557      -0.28965431
Zn       0.91687000      -0.10291000       1.21385000       0.50860665       0.74841041       1.42114539
Zn       3.27595000       3.03324000       7.52639000      -0.39410453      -0.05817172      -0.00154329
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.73454845 magmom=11.9990935 free_energy=-97.73454845 stress="-0.000964215517780198 -0.006743251549011744 0.004141001237858033 -0.006743251549011744 0.016379895736398954 -0.00025442070163055026 0.004141001237858033 -0.00025442070163055026 0.026032650900356967" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.10578000      -1.45549000       4.53254000       0.08643790      -0.38724682       0.23020954
Cr       2.10532000       1.60068000       4.47045000       0.42562394      -1.49047429       1.04297178
Cr       0.07442000       2.95010000       3.01866000      -1.54535108       0.88556793      -0.54650039
Cr       4.20528000       0.01697000       3.06317000      -0.77618548      -0.78836693      -0.50092832
O        2.18162000      -0.04817000       3.19259000      -0.18333163       1.04677185      -0.75933472
O        4.13179000      -1.47982000       4.50636000       0.05730219       1.02782283       0.32722942
O        4.06968000       1.30767000       4.50712000       0.26220125       0.30497532       0.57918286
O        2.04597000       3.12771000       3.14242000       0.14504259      -1.05922530      -0.23138431
O        2.23094000      -0.01686000       5.84700000       0.30864401       0.70570242       0.25105155
O        0.15161000       1.73396000       4.54821000      -0.58978448      -1.05819013      -0.39403581
O        0.11674000       4.35491000       4.56797000      -0.60639424       0.39174746      -0.55920941
O        1.86908000       3.05817000       5.92978000       2.40772990      -0.27259773       0.08954145
Zn       0.93944000      -0.15171000       1.28940000       0.84373115       0.79046418       0.96609795
Zn       3.33080000       3.04665000       7.55894000      -0.83566602      -0.09695076      -0.49489160
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.99023922 magmom=11.997398 free_energy=-97.99023922 stress="0.009511695915516883 -0.008447562025491268 0.0037144831491976293 -0.008447562025491268 0.01569206399819163 -0.007735011127432375 0.0037144831491976293 -0.007735011127432375 0.03426689244946446" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.09836000      -1.46356000       4.52140000       0.16141568      -0.11230924       0.15030798
Cr       2.10998000       1.56962000       4.43509000       0.08803246      -0.76393494       1.21688472
Cr       4.23251000       0.00194000       6.03070000       0.29523357      -0.37526170      -0.66117791
Cr       4.17543000       0.00209000       3.02941000       1.07173739      -0.18680335      -0.81552014
O        2.18493000       0.05937000       3.10771000      -0.30269281      -0.34160800      -0.16372375
O        4.06890000      -1.35260000       4.42701000       0.81978929      -0.52550360       0.78315084
O        4.05125000       1.31136000       4.57577000       0.98090323       0.62727162      -1.01983234
O        2.06194000       3.12667000       3.17892000      -0.28873861      -1.00842828      -0.90530526
O        2.29725000      -0.01998000       5.87438000      -1.44905600       0.25528968       0.14002663
O        0.13414000       1.61532000       4.48295000      -0.02769817       1.09658401       0.20222126
O        0.08830000       4.35493000       4.45796000       0.00484533       0.08052630       0.96875970
O        2.04457000       2.92877000       5.87925000      -0.45903970       1.00952559       0.14388923
Zn       1.00129000      -0.14610000       1.40520000       0.38878353       0.96916709       0.40589209
Zn       3.32705000       3.04799000       7.55903000      -1.28351520      -0.72451518      -0.44557305
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.0682613 magmom=11.9986848 free_energy=-98.0682613 stress="0.03702209363807988 -0.003780823375749511 -0.003905032053754457 -0.003780823375749511 0.014710328339600749 -0.0007631226633362692 -0.003905032053754457 -0.0007631226633362692 0.012909163585018903" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.10647000      -1.48843000       4.51282000       0.18498079      -0.42976282      -0.63755257
Cr       2.12563000       1.49118000       4.47593000       0.01282624       0.90539738      -0.12910774
Cr       4.14583000       0.04995000       5.99893000       1.59515496      -0.42601188      -0.63865900
Cr       4.20113000      -0.03088000       8.94605000       0.96940208       0.94833304       0.72145312
O        2.19994000       0.11801000       3.05969000       0.44022933      -1.23108313       1.02694746
O        4.10071000      -1.24870000       4.48159000      -0.00090829      -1.27092688       0.03256916
O        4.16093000       1.36341000       4.46745000      -0.46628958      -0.19623010      -0.06038426
O        1.99370000       2.91915000       3.11744000       0.15589062       1.29741292      -0.15052611
O        2.16516000       0.02302000       5.87234000      -0.10638370      -0.17140922      -0.32248476
O        0.12183000       1.70631000       4.44797000      -0.64480042      -1.10082350       0.36352953
O        0.09067000       4.32572000       4.49379000       0.11719045       0.73876948       0.09729786
O        2.15948000       2.98209000       5.79430000      -0.98348386       0.30338796       0.56955303
Zn       1.08971000      -0.08306000       1.55438000      -0.78924154       0.69342869      -0.73308211
Zn       3.25327000       3.01473000       7.53299000      -0.48456707      -0.06048194      -0.13955361
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.89617992 magmom=12.0013582 free_energy=-97.89617992 stress="0.03272264665416344 -0.0006238098702881785 -0.003935506846212495 -0.0006238098702881785 0.012492515213463787 0.011492406524323191 -0.003935506846212495 0.011492406524323191 0.0059642468476594065" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.12838000       4.45964000       4.47212000       0.06645334       0.56702544      -0.33702059
Cr       2.13353000       1.47171000       4.50508000      -0.71572356       1.13380121      -1.13456750
Cr       4.15362000       0.06338000       5.93372000       0.75998484      -0.72459996       0.68451891
Cr       0.03920000       2.98081000       5.91499000      -0.03473032       0.19384251       1.53767524
O        2.31709000      -0.03715000       3.21546000      -0.90456680       0.27676956      -1.22213826
O        4.12409000      -1.33833000       4.54396000       0.44038216      -0.45928392      -0.53221759
O        4.16965000       1.36011000       4.36387000      -0.13631869       0.46881720       1.26237504
O        1.92607000       2.91977000       3.07560000       0.49920364       0.59047442       0.14089205
O        2.05425000       0.02547000       5.78293000       1.16067540      -0.25665753       1.18386113
O        0.04266000       1.68882000       4.47021000       0.16558197      -0.75408775      -0.48483153
O        0.13310000       4.37196000       4.53308000      -0.76685880       0.21762221      -1.16496260
O        2.05822000       3.07700000       5.77268000       0.01450457      -1.58083044       1.05210143
Zn       1.14246000       0.01799000       1.66972000      -0.69627889       0.02245213      -1.00131793
Zn       3.14968000       2.97454000       7.49808000       0.14769115       0.30465492       0.01563221
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.82728164 magmom=12.0055978 free_energy=-97.82728164 stress="-0.003072881426481991 0.006467930804548662 -0.008022257635729446 0.006467930804548662 0.03429045590027873 -0.0004640020646592623 -0.008022257635729446 -0.0004640020646592623 0.020689249886475438" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.14995000       4.43957000       4.43584000      -0.37462359       0.67803931       1.51476399
Cr       2.09961000       1.50505000       4.47264000      -0.25711540      -1.26693724       0.03313798
Cr       4.21565000       0.02249000       5.90827000      -0.76320657      -0.56410501       1.30106363
Cr       0.09061000       3.01295000       5.96770000      -2.56618141      -0.49583251      -0.08946508
O        2.32720000      -0.11355000       3.19781000      -0.20144277       1.33442945      -0.72238197
O        4.16867000      -1.44569000       4.51423000      -0.21439708       1.01729189      -0.45369220
O        4.10756000       1.37731000       4.48921000       0.58840662       0.38966220      -0.46114972
O        1.93502000       3.04246000       3.10190000       0.88289781      -1.00252956      -0.35861041
O        2.20757000      -0.00486000       5.82367000      -0.07889595      -0.05355125       0.15963549
O        0.03439000       1.58988000       4.43605000       0.60653853       0.57952370       0.13270456
O        0.09022000       4.38808000       4.39455000       0.12052459      -0.40034475       0.67556828
O        1.94757000       2.92498000       5.85031000       1.56433098       0.49964749      -0.55063122
Zn       1.15515000       0.11327000       1.72247000      -0.22721115      -1.02941226      -1.39722386
Zn       3.05830000       2.95129000       7.46609000       0.92037539       0.31411855       0.21628054
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.54476451 magmom=11.9986793 free_energy=-97.54476451 stress="-0.00993087232296231 0.006465140675207137 -0.010751145046292765 0.006465140675207137 0.03113468416178252 -0.006645811580176068 -0.010751145046292765 -0.006645811580176068 0.00529339026665193" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.15116000       4.46663000       4.47318000      -0.44200604       0.06600863       0.25553968
Cr       2.06132000       1.46894000       4.44017000       2.17294091      -0.43591352       1.02526903
Cr       0.01624000       2.94784000       2.96339000       0.71868212       0.94325523      -0.01514445
Cr       0.01318000       3.02468000       0.02500000       0.84623522       0.43263237      -1.59509271
O        2.31673000       0.03826000       3.11096000      -0.49328136      -0.73304072       0.75542384
O        4.14510000      -1.32744000       4.39696000       0.36776059      -0.91198070       0.80595613
O        4.11859000       1.40071000       4.56190000       0.64290994       0.00661120      -0.85495036
O        2.07339000       3.00682000       3.13521000      -0.30323464      -0.30788307      -0.36952436
O        2.37373000      -0.04911000       5.87501000      -2.50206338      -0.13402667      -0.19094433
O        0.15618000       1.61273000       4.42701000      -1.53229231      -0.67239785       0.40565731
O        0.09706000       4.28039000       4.38432000       0.29574423       1.00590494       1.27346846
O        2.01551000       2.84276000       5.79544000      -0.22882014       1.69697467       0.38108627
Zn       1.14238000       0.16452000       1.68801000      -0.96500120      -0.98864368      -1.93953916
Zn       3.01309000       2.94401000       7.44202000       1.42242606       0.03249918       0.06279465
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.61199933 magmom=11.9992431 free_energy=-97.61199933 stress="0.040146904314383565 0.006847174716931184 -0.00016233953649262987 0.006847174716931184 -8.854490082945043e-05 0.012281679344549828 -0.00016233953649262987 0.012281679344549828 -0.006527120346306329" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.12654000      -1.48713000       4.53889000       0.50719134      -0.48104566      -1.57629278
Cr       2.13450000       1.40874000       4.48378000       0.35875368       1.93725120       1.56378782
Cr       0.07518000       2.92341000       3.04870000      -0.34774620       0.91973232      -0.96766089
Cr       4.18922000       0.05807000       2.99392000       1.70300008      -1.02316274       0.12962995
O        2.24315000       0.07042000       3.17831000      -0.73698667      -1.30849010      -1.23773509
O        4.13249000      -1.27325000       4.42177000       0.36284388      -0.79458715       1.03070415
O        0.00139000       4.36662000       1.47822000      -0.53517306      -0.00029938       0.87551952
O        2.15336000       2.87448000       3.16017000      -1.12923411       0.76245324      -0.28736459
O        2.20296000      -0.10248000       5.86767000       0.67923577       1.23910695       0.68028787
O        0.10674000       1.58054000       4.48853000      -0.15587175      -0.16943529       0.13915369
O        0.18433000       4.28212000       4.58326000      -1.21360094       1.31814768      -1.91825159
O        2.05810000       3.05574000       5.73561000      -0.18897134      -1.62902073       1.63427792
Zn       1.07282000       0.16542000       1.52818000      -0.20834864      -0.96482233      -0.27335207
Zn       3.04144000       2.94013000       7.41635000       0.90490796       0.19417201       0.20729608
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.78699673 magmom=11.9982721 free_energy=-97.78699673 stress="0.03763963885572634 0.006939859317412904 0.002862113764779759 0.006939859317412904 0.022445597197669462 0.007067508689738584 0.002862113764779759 0.007067508689738584 0.016989823235847832" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.12063000      -1.47609000       4.53967000       0.13970055      -0.24233023      -0.63713731
Cr       2.22662000       1.44407000       4.58940000      -1.55987946       0.71820623      -1.26436628
Cr       0.11129000       2.94990000       3.08206000      -1.58795370       0.24840084      -0.58920104
Cr       4.21512000       0.04865000       8.95701000      -0.33941700      -1.08230705       1.02906821
O        2.11841000      -0.07054000       3.14091000       1.17337100       0.81629403       0.19362074
O        4.14070000      -1.32644000       4.62351000      -0.30193685      -0.06305521      -1.13153293
O        4.23823000       1.29304000       4.50458000      -0.51099569       0.64477320       0.31965111
O        2.01658000       2.86419000       3.18728000       1.12058437       0.79934329       0.02505779
O        2.16053000       0.00860000       5.86952000       1.26600078      -0.33970942       0.20469289
O        0.05261000       1.58743000       4.56267000       0.72199965       0.51136843       0.03950333
O        0.11887000       4.41970000       4.51997000      -0.07185802      -0.84459638      -0.12757934
O        2.01944000       3.05929000       5.87022000      -0.41680345      -0.80756708      -0.34683985
Zn       0.99200000       0.11530000       1.36184000      -0.03088461      -0.85213074       1.18886019
Zn       3.11621000       2.94501000       7.40738000       0.39807241       0.49331007       1.09620247
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.92173212 magmom=11.9997279 free_energy=-97.92173212 stress="-0.0016268124788255554 0.0046313480509376816 0.001348053224569934 0.0046313480509376816 0.01445821766418825 -0.013504553461275921 0.001348053224569934 -0.013504553461275921 0.01832074300606347" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.12372000      -1.47491000       4.50453000      -0.36569535      -0.21395691       0.44374963
Cr       2.21313000       1.51176000       4.60314000      -1.57500153      -0.36877204      -1.50068955
Cr       0.06934000       2.97668000       3.06590000      -0.43280471      -0.08135046      -0.43596407
Cr       4.21983000      -0.00920000       3.00016000      -0.73024459       0.38488117       1.03378225
O        2.23520000      -0.05338000       3.17116000      -0.36506217       0.75139578      -0.36385912
O        4.08997000      -1.34956000       4.60482000       0.74179499      -0.57471025      -0.86510050
O        4.12801000       1.31312000       4.56302000       1.21883474       0.80670228      -0.56308768
O        2.02890000       2.99386000       3.22928000       0.93580821      -0.08200750      -0.66756027
O        2.32521000       0.03989000       5.86959000      -1.19751366      -0.72265844       0.78197984
O        0.13728000       1.68779000       4.59641000      -0.28686416      -1.51653129      -0.76173716
O        0.08487000       4.35740000       4.45177000       0.30240223       0.34440821       1.01017000
O        1.92848000       2.92240000       5.91595000       1.32303656       1.16773269       0.42134959
Zn       0.93495000       0.03812000       1.29148000       0.57549619      -0.34450176       0.97437813
Zn       3.18850000       2.97347000       7.44687000      -0.14418674       0.44936850       0.49258891
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.92869953 magmom=11.9994538 free_energy=-97.92869953 stress="-0.0012998588875676599 -0.005937376576653639 0.0037545076441050512 -0.005937376576653639 0.020472063644033422 -0.003795367421454263 0.0037545076441050512 -0.003795367421454263 0.031409948926150254" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.11490000      -1.47810000       4.49192000       0.32010274       0.12408529       1.00317060
Cr       2.12560000       1.55519000       4.53487000       1.07607521      -0.57981385       0.12857687
Cr       0.00722000       2.99651000       3.02829000       0.98228361      -0.14156928       0.11358728
Cr       4.20149000      -0.04603000       3.07791000       1.51175381       0.95724558      -1.29123225
O        2.29776000       0.07367000       3.19875000      -1.51261444      -0.45855215      -0.41006275
O        4.12169000      -1.40208000       4.44308000       0.15512949       0.26061866       1.24595353
O        4.14604000       1.40094000       4.53518000      -0.39431557      -1.24119117       0.32444108
O        2.15894000       3.08982000       3.19313000      -1.12245229      -0.98612733      -0.49954192
O        2.30280000      -0.04520000       5.93265000      -0.59109884       0.46915183      -0.68583624
O        0.17964000       1.61055000       4.50995000      -0.69481940       0.31873155       0.01263442
O        0.14400000       4.28398000       4.55744000      -0.57551189       0.78258949      -0.30813142
O        2.02089000       2.97415000       5.94279000       0.03654406       0.31071415      -0.30908039
Zn       0.91714000      -0.04480000       1.28421000       0.97437364       0.63126522       0.82002054
Zn       3.24564000       3.01974000       7.50833000      -0.16545013      -0.44714798      -0.14449934
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.93668998 magmom=11.9996582 free_energy=-97.93668998 stress="0.036302147824974686 -0.005483438009233495 0.006396403921362226 -0.005483438009233495 0.0038991249646875385 0.01621476297477627 0.006396403921362226 0.01621476297477627 0.014278474915316903" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.11958000      -1.47835000       4.52900000       0.11961758       0.01341846      -0.84802213
Cr       2.08166000       1.55838000       4.45470000       0.91604966      -0.74799845       0.93647573
Cr       4.22567000       0.01026000       6.00319000       0.22689213      -0.48110070       0.76653757
Cr       0.01427000       2.97592000       0.08459000      -0.01955144       0.09303288      -1.71984397
O        2.14306000       0.09335000       3.18335000       0.48887461      -1.14410501      -0.96391200
O        4.16039000      -1.36216000       4.48094000      -0.12719544      -0.48070878       0.38048631
O        4.09520000       1.24780000       4.54203000       0.37402127       1.74441339      -0.38072940
O        2.05124000       3.01223000       3.13414000      -0.27949398       0.44096443      -0.12390511
O        2.19687000      -0.04125000       5.83099000       0.10792532       0.88370006       0.49833338
O        0.14135000       1.63940000       4.41589000      -0.41961351       0.52066978       1.15098489
O        0.14208000       4.32361000       4.60989000      -0.59274000       0.38386284      -0.68070579
O        2.12319000       3.09767000       5.87414000      -0.68925211      -1.10275451       0.39233602
Zn       0.95108000      -0.10706000       1.33194000       0.41387116       0.48719614       1.06854071
Zn       3.29598000       3.04519000       7.56861000      -0.51940524      -0.61059052      -0.47657621
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.48840359 magmom=11.9998706 free_energy=-97.48840359 stress="0.0250798013080082 -0.002534272306365688 0.00016995295429041878 -0.002534272306365688 -0.0025385702844478806 0.008891664910755388 0.00016995295429041878 0.008891664910755388 0.004893332837477889" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.12951000      -1.47323000       4.53544000      -0.45716367       0.07942748      -1.49503997
Cr       2.08338000       1.50427000       4.39230000      -0.38831551       0.07927576       0.18367827
Cr       4.20185000       0.00919000       6.01394000      -1.57987080       1.02001023      -0.57170248
Cr       0.08812000       3.03105000       5.97951000      -1.47472148      -0.19119808       1.33922835
O        2.06248000      -0.09439000       3.05777000       1.46802229       0.69173755       0.94542375
O        4.13624000      -1.33895000       4.60539000      -0.03564522      -0.62716572      -1.30425136
O        4.05780000       1.27603000       4.47263000       0.51025319       1.07179497      -0.23834550
O        1.83982000       2.96557000       3.09942000       2.66100613       0.77226403      -0.27396525
O        2.12261000       0.10710000       5.72636000       0.04438658      -0.97983767       1.56954723
O        0.05759000       1.80903000       4.53401000      -0.04658024      -2.31965440      -0.36082076
O        0.06669000       4.41099000       4.52670000       0.44489975      -0.34213935       0.03896671
O        2.06645000       3.04669000       5.79674000       0.18145322      -0.50543491       0.90540584
Zn       1.02620000      -0.15327000       1.45818000      -0.21296892       0.84147812      -0.32442276
Zn       3.32931000       3.04543000       7.61989000      -1.11475531       0.40944197      -0.41370207
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.55042412 magmom=11.9981477 free_energy=-97.55042412 stress="0.01098529230267495 -0.012361024548037145 -0.00015801471367968674 -0.012361024548037145 0.01951410922747625 -0.008454721086390728 -0.00015801471367968674 -0.008454721086390728 0.030859573156992108" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.12038000      -1.47376000       4.46573000      -0.08511140      -1.65878337       0.90199767
Cr       2.07387000       1.45013000       4.35727000      -0.60506263       1.47150680       1.14863816
Cr       4.12116000       0.04409000       5.99289000       0.58583855      -0.27733628      -0.69045651
Cr       0.08458000       3.07115000       5.93943000      -1.30093693      -1.29341222       1.30577389
O        2.27035000      -0.14927000       3.11684000      -0.35327631       1.82369203      -0.79225189
O        4.06876000      -1.35223000       4.53390000       0.90662041       0.24970701       0.06506075
O        4.05662000       1.46154000       4.34519000      -0.00364598      -1.12691764       0.84044278
O        1.96697000       3.04479000       3.07099000      -0.56548043      -0.49477134       0.39048266
O        2.09850000       0.09146000       5.82982000       0.66103534      -0.76728471      -0.15964938
O        0.00703000       1.66903000       4.57917000       1.08463358       0.68190366      -1.63302744
O        0.09086000       4.39221000       4.44094000      -0.03977436       0.13078330       0.12961792
O        1.98454000       2.90962000       5.81458000       1.02068861       0.81227640      -0.23039375
Zn       1.09931000      -0.15212000       1.58124000      -0.22928878       1.28117892      -0.54916251
Zn       3.30525000       3.05624000       7.65015000      -1.07623967      -0.83254258      -0.72707235
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.59258278 magmom=11.9996667 free_energy=-97.59258278 stress="-0.021784019281577572 -0.002095938173360219 -0.001292982966488185 -0.002095938173360219 0.024824409415074647 -0.020790073233853543 -0.001292982966488185 -0.020790073233853543 0.01807231435292206" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.11998000       4.44871000       4.43115000       0.63562356       0.76760717       1.21771917
Cr       2.04318000       1.48932000       4.39934000       1.09129721       0.58317815       1.19773668
Cr       4.08302000       0.06033000       5.93261000       2.36647542      -0.60640068      -0.03027805
Cr       0.03149000       3.04167000       5.97653000       1.22796144      -0.71050714      -0.71431592
O        2.37798000       0.05980000       3.13772000      -2.22664210      -1.07427702      -0.86970748
O        4.11349000      -1.30547000       4.46329000       0.55745010      -0.73439569      -0.00856252
O        4.04489000       1.40754000       4.38573000       0.97892740       0.38578334       0.89580726
O        2.01335000       3.04127000       3.13973000      -0.34048382      -0.54620170      -1.24217064
O        2.20388000      -0.07301000       5.87017000      -1.41984814       0.44603737      -0.34266977
O        0.14082000       1.64033000       4.32554000      -1.53109252      -0.11754462       0.95077810
O        0.13624000       4.33950000       4.41087000      -0.82820460       0.91045452       0.51108989
O        2.01584000       2.93515000       5.77381000       0.19245526       0.49623089       0.63577738
Zn       1.14807000      -0.08841000       1.65873000      -0.81212050       0.47447334      -1.11750158
Zn       3.23069000       3.03518000       7.63909000       0.10820128      -0.27443793      -1.08370251
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.77191464 magmom=11.99901 free_energy=-97.77191464 stress="0.03744798461735237 -0.00038435533386607266 -0.008014123676070559 -0.00038435533386607266 0.01945068035285614 0.01642971370837769 -0.008014123676070559 0.01642971370837769 0.00482093607516458" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.14679000       4.41801000       4.46096000      -0.48202804       1.88374553      -0.57803628
Cr       2.06532000       1.55428000       4.49337000       0.67484953      -1.64404785      -0.49706130
Cr       4.16340000       0.03234000       5.89028000       0.67810266      -0.68400155       1.53713971
Cr       0.02549000       2.98414000       5.97996000      -0.53060788       1.08725917      -0.99521033
O        2.21184000       0.10768000       3.11841000       1.43370839      -0.95762853       1.37606610
O        4.21116000      -1.34496000       4.40807000      -0.58116428      -0.59927106       0.17880901
O        4.15475000       1.35239000       4.53584000      -0.35709006       0.93823406      -1.28827118
O        1.96891000       2.96246000       3.09126000       0.24023556       0.52499943       0.03989229
O        2.17163000      -0.12477000       5.79738000      -0.03828758       1.19862912       0.33672402
O        0.09179000       1.66156000       4.27830000      -0.41859894      -0.49790995       1.97396103
O        0.08144000       4.37815000       4.46842000       0.21079674      -0.41993482      -0.08185124
O        2.04101000       3.04315000       5.80280000      -0.19456233      -0.79529721       0.80585105
Zn       1.14234000      -0.00729000       1.65813000      -1.12653194      -0.16350907      -2.06846240
Zn       3.16625000       2.99712000       7.57371000       0.49117815       0.12873273      -0.73955047
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.03240394 magmom=11.9973338 free_energy=-98.03240394 stress="0.03315813054585299 0.003997722508771737 -0.0022224675942543876 0.003997722508771737 0.015865149821814202 0.012464874184737573 -0.0022224675942543876 0.012464874184737573 0.014414505960315658" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.14364000      -1.50356000       4.48610000      -0.69706344      -0.50640497       0.41841642
Cr       2.12991000       1.52961000       4.55414000      -0.14629128      -0.25296202      -0.66827462
Cr       0.04236000       2.96780000       2.93357000      -1.47197854       0.19316286       0.60069511
Cr       4.23707000      -0.01050000       8.93914000      -0.27300230       0.62536614       1.45373694
O        2.26771000      -0.01748000       3.29440000      -0.83699344       0.80063944      -2.34765037
O        4.16004000      -1.41132000       4.39891000      -0.12823836       0.56392619       0.88709967
O        4.18295000       1.38049000       4.50267000      -0.17868915      -0.03353555       0.02125456
O        1.95329000       2.95987000       3.09848000       1.01894658       0.05976537       0.44532193
O        2.16682000       0.02763000       5.76445000       0.66225774      -0.50194145       1.67033463
O        4.23155000      -1.35398000       7.56934000       0.88362671      -0.44670351      -1.39478571
O        0.08745000       4.31678000       4.50129000       0.00937667       0.48531619      -0.72522429
O        1.99189000       3.02993000       5.88022000       0.31834913      -0.23143006      -0.45246123
Zn       1.08851000       0.05917000       1.56307000       0.43679444      -0.73873896      -0.19757757
Zn       3.13117000       2.96471000       7.47443000       0.40290525      -0.01645968       0.28911454
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.20236523 magmom=12.0051327 free_energy=-98.20236523 stress="0.008341938221097278 0.003155412926619582 -0.002020096934371644 0.003155412926619582 0.02725603679586535 -0.010996581001913969 -0.002020096934371644 -0.010996581001913969 0.021080689520444663" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.10179000      -1.44863000       4.52192000      -0.08492023      -0.81944208      -0.00534554
Cr       2.17927000       1.48054000       4.56597000      -0.95594230       0.42865878      -0.69550867
Cr       0.08170000       2.92680000       3.01046000      -0.67828052       0.68770771       0.31369116
Cr       4.19605000       0.02555000       2.97250000       0.28137544      -0.48922412       0.51453594
O        2.22297000      -0.01936000       3.13923000      -0.48422203       0.48682379       0.12996213
O        4.06240000      -1.33411000       4.54181000       0.92429207      -0.48547276      -0.48558253
O        4.14067000       1.36437000       4.47428000       0.69128149       0.13560074       0.33799152
O        2.05318000       2.97645000       3.21356000       0.31789628      -0.05582994      -0.77179606
O        2.29547000       0.08443000       5.94456000      -0.29693088      -0.93120583      -0.40581343
O        0.08787000       1.59681000       4.62257000       0.17672970      -0.38301260      -1.18147142
O        0.12593000       4.29470000       4.43221000      -0.47932481       0.97179925       0.54021787
O        1.96707000       2.96987000       5.83776000       0.40583013       0.63466477       0.54108115
Zn       1.05499000       0.08354000       1.46607000      -0.24232220      -0.41393517       0.34495815
Zn       3.12248000       2.93873000       7.40205000       0.42453789       0.23286747       0.82307973
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.85739141 magmom=11.9982423 free_energy=-97.85739141 stress="0.012599217363389455 0.0045006351025141614 0.0009391161626417362 0.0045006351025141614 0.03437542758082418 -0.011087306467579185 0.0009391161626417362 -0.011087306467579185 0.032883065796886705" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.06639000      -1.45428000       4.55144000       1.23396239      -0.16497230      -0.63419626
Cr       2.17911000       1.46775000       4.53687000       0.00209939       0.44635950      -0.19327467
Cr       0.07740000       2.93478000       3.09558000       0.49623343       0.76641842      -1.18264988
Cr       4.17461000       0.03331000       3.03368000       0.60853562      -0.72835298      -0.67198794
O        2.15599000       0.07565000       3.05429000       0.76468735      -0.59780044       1.24067640
O        4.09329000      -1.29808000       4.58855000       0.27613425      -0.67570023      -1.09355071
O        4.16653000       1.32624000       4.51073000       0.29433652       0.45985074       0.22226000
O        2.15886000       2.99206000       3.23011000      -0.63661442       0.18080395      -0.64126723
O        2.37091000      -0.03490000       5.99142000      -1.44735394       0.33215982      -0.86874205
O        0.22764000       1.53766000       4.44108000      -1.22617959       0.21976751       1.16566034
O        0.11369000       4.38553000       4.47032000      -0.22419731      -0.49649506       0.68998660
O        1.97956000       3.00755000       5.83218000      -0.13255321      -0.03521826       0.54999511
Zn       1.01230000       0.08143000       1.39270000      -0.23291319      -0.31184885       0.59966028
Zn       3.13783000       2.92866000       7.38012000       0.22382271       0.60502819       0.81743000
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.65034671 magmom=12.0039456 free_energy=-97.65034671 stress="0.016885247580564373 0.006636989163336069 -0.0024730526700742633 0.006636989163336069 -0.007610562850375105 0.012144479395963486 -0.0024730526700742633 0.012144479395963486 0.0005151576294927297" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.10574000       4.50097000       4.54155000       0.58938380      -0.33975486      -0.72258742
Cr       2.16450000       1.49893000       4.48428000       0.14939713       0.54094612       1.27897848
Cr       0.07898000       2.99782000       3.12196000      -0.80987302       0.06313615      -1.91356433
Cr       4.20034000      -0.00277000       3.08127000       1.11322301       0.04910076      -0.82812474
O        2.27278000       0.05827000       3.27233000      -0.99370672      -0.91468530      -1.90707434
O        4.17415000      -1.35187000       4.42293000      -0.44028440      -0.22485585       1.64578866
O        4.21801000       1.32223000       4.58261000      -0.38353224       0.56289585       0.13056560
O        2.09834000       3.03531000       3.15568000      -0.35582303      -0.30045557       0.04771371
O        2.22721000      -0.10306000       5.79888000       0.35432153       1.74791177       1.85132067
O        0.18771000       1.58337000       4.41625000      -0.68047761      -0.09770382       1.11078062
O        0.09797000       4.34458000       4.66729000      -0.22866001       0.30978675      -1.41286056
O        1.95028000       3.05887000       5.89173000       0.81928095      -0.93228287      -0.10201005
Zn       0.94279000       0.05249000       1.33411000       0.79774146      -0.80760101       0.38479887
Zn       3.17574000       2.95395000       7.40681000       0.06900915       0.34356189       0.43627482
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.39438721 magmom=11.9986343 free_energy=-97.39438721 stress="0.017377114263531265 -0.0012992800063207615 0.0014213830363239816 -0.0012992800063207615 -0.003662344708956073 0.02673729541042121 0.0014213830363239816 0.02673729541042121 0.002799481537659946" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.20195000      -1.55297000       4.50572000      -1.54924303       0.98079520       0.97072435
Cr       2.14290000       1.55399000       4.47334000      -0.81902268      -1.48807736       0.34733907
Cr       0.02234000       3.08614000       3.04508000      -1.94172283      -1.54574010       1.28309113
Cr       0.06133000       2.94808000       0.10299000      -0.82561312       0.65450569      -0.31596850
O        2.31644000      -0.09467000       3.28315000      -0.64065936       1.24877323      -1.51562201
O        4.15706000      -1.40578000       4.49101000       0.16999368       0.34814562       1.21069255
O        4.16496000       1.37737000       4.65797000      -0.35863640       0.22687169      -1.40649803
O        1.91588000       3.02424000       3.11438000       1.88243399      -0.24403044      -0.01343965
O        2.09938000       0.09651000       5.78576000       1.28747471      -0.92020289       0.60129047
O        0.02729000       1.70027000       4.60318000       0.82222865      -0.63195452      -1.07973396
O        0.09037000       4.27721000       4.64954000       0.23060417       1.31941753      -0.82244109
O        2.04095000       2.96209000       5.90472000       0.54699141       0.22287726      -0.18155531
Zn       0.89179000      -0.03333000       1.27946000       1.19722148       0.08414465       0.64315554
Zn       3.23369000       3.01220000       7.47588000      -0.00205066      -0.25552555       0.27896545
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.41724947 magmom=11.9988975 free_energy=-97.41724947 stress="0.01631599872986987 -0.009968905863839705 0.008078204139277378 -0.009968905863839705 0.011432645247846573 -0.01273635289336011 0.008078204139277378 -0.01273635289336011 0.03067461743104222" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.21248000      -1.54667000       4.49868000      -1.58705425       0.86505231      -0.28044019
Cr       2.08241000       1.52279000       4.48138000      -0.41023241      -0.87290305      -1.17032190
Cr       4.13803000       0.10412000       6.03035000       1.55420212      -0.54213586       1.40940277
Cr       0.10797000       2.94494000       0.09334000      -1.44830779       1.17769883      -0.03521791
O        2.27127000      -0.07693000       3.08360000       0.07349005       0.23156689       0.66231312
O        4.12448000      -1.35998000       4.73203000       0.82125871      -0.36197465      -1.76857843
O        4.02661000       1.38179000       4.52409000       1.03666963      -0.37559825      -0.51007279
O        1.97082000       2.98341000       3.14024000       0.42698089       0.37520495      -0.25907427
O        2.20552000       0.15110000       5.87102000      -0.71039297      -1.38131114      -0.12914444
O        0.05025000       1.73340000       4.62118000       0.52868179      -0.78084297      -1.00957769
O        0.14985000       4.38445000       4.48613000       0.27165684       0.16875053       1.14731619
O        2.16970000       2.91652000       5.85364000      -0.91794244       1.04931310       0.64035645
Zn       0.90341000      -0.10917000       1.26315000       0.86607838       0.94682196       1.42304380
Zn       3.28514000       3.05471000       7.55288000      -0.50508855      -0.49964264      -0.12000472
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.64229004 magmom=11.9996523 free_energy=-97.64229004 stress="-0.005688964894175543 -0.004559889855559176 0.00935893582850613 -0.004559889855559176 0.019440600178304637 -0.014824243302302469 0.00935893582850613 -0.014824243302302469 0.032492765918657456" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.14638000      -1.49511000       4.47786000       1.27002443      -0.20144491       0.21090798
Cr       2.03404000       1.45335000       4.43570000       2.11922150       0.69712730      -0.02183138
Cr       4.12481000       0.07753000       6.08977000       2.18139775      -0.31416906      -1.17368980
Cr       0.06127000       2.99416000       0.06633000       0.05154886      -0.66700539      -1.16380689
O        2.26123000      -0.01817000       3.06678000      -0.49292997      -0.25228724      -0.06705756
O        4.17937000      -1.31647000       4.62310000      -0.03025079      -0.42802458      -0.83411413
O        4.03592000       1.30147000       4.37281000       0.47353703       1.21661913       2.06548305
O        2.08383000       3.01555000       3.18083000      -0.67912041      -0.08035658      -0.56376604
O        2.21906000      -0.02843000       5.86013000      -0.76799268       0.49122518      -0.21796679
O        0.16960000       1.68455000       4.48415000      -1.64891109       0.07425908       0.52448665
O        0.23258000       4.45195000       4.52032000      -1.68398806      -0.48841001       0.14673924
O        2.08185000       3.03160000       5.85712000      -0.07647740      -0.50419052       0.42659249
Zn       0.95447000      -0.12445000       1.32093000       0.10987145       0.78610492       1.29322286
Zn       3.30058000       3.06418000       7.60706000      -0.82593063      -0.32944733      -0.62519968
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.91997178 magmom=11.9983431 free_energy=-97.91997178 stress="0.03532659740830491 -0.0058265150600804476 0.005957358406112626 -0.0058265150600804476 0.0005217229730781003 0.012745308791114275 0.005957358406112626 0.012745308791114275 0.015224715766867344" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.13211000      -1.47145000       4.46834000       0.21162489      -1.26723388       0.39127381
Cr       2.09013000       1.43657000       4.39185000       0.20156208       1.43545073       1.97853557
Cr       4.23077000       0.03151000       6.07724000      -0.44880311       0.12208746      -2.26075221
Cr       0.01052000       3.02249000       5.99154000       0.13201616      -0.06281720       0.22682097
O        2.19796000      -0.00272000       3.10851000      -0.15192323      -0.19577597      -0.84621625
O        4.18951000      -1.33044000       4.35461000      -0.38188932      -0.73628859       1.61897923
O        4.11618000       1.33835000       4.53857000      -0.37794078      -0.07136656      -0.13258425
O        2.04771000       3.02974000       3.17759000      -0.45320761      -0.39859149      -0.52209089
O        2.15521000      -0.09050000       5.78002000       0.62558250       1.38953587       0.87896223
O        0.09340000       1.68266000       4.44005000       0.09793270      -0.54788166       0.61858317
O        0.09281000       4.37747000       4.56830000      -0.10796789       0.40485090      -0.86198423
O        1.94683000       3.06756000       5.89115000       1.30248000      -0.57199093      -0.29058096
Zn       1.01189000      -0.09292000       1.43914000       0.18023498       0.75556338       0.05212628
Zn       3.26970000       3.05347000       7.62300000      -0.82970136      -0.25554206      -0.85107246
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.9766346 magmom=11.9981326 free_energy=-97.9766346 stress="0.021247427573248486 -0.002083231372040253 -0.00334994222254975 -0.002083231372040253 0.021866429290740032 0.025440172382273227 -0.00334994222254975 0.025440172382273227 0.020313538917918532" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.13543000      -1.50961000       4.48824000      -0.95310085       0.36529313       0.06284626
Cr       2.15874000       1.49513000       4.45302000      -1.33072071       0.15144130       1.16951307
Cr       0.05499000       2.98348000       2.95425000      -2.51289655      -0.72151318       0.54216842
Cr       4.22269000       0.02934000       8.93900000      -0.19240256      -0.60551008       0.58416203
O        2.15719000      -0.00540000       3.11075000       0.87379030       0.06404468       0.50876443
O        4.09562000      -1.40581000       4.35645000       0.53463177       0.24272225       0.82138152
O        4.11327000       1.36206000       4.65097000       0.63412594       0.59462591      -2.23532462
O        1.93836000       2.97454000       3.13228000       1.71164357       0.28225038      -0.18735816
O        2.22826000       0.05353000       5.78935000      -0.22022292      -0.97929810       0.55052390
O        0.05384000       1.66042000       4.49616000       0.51880099      -0.24325149      -0.28582851
O        4.20642000       1.31322000       7.45861000       1.08501686       0.68075512       0.17116484
O        1.98632000       3.01172000       5.84244000       0.30554979       0.08619776       0.08739943
Zn       1.06990000      -0.02606000       1.54935000      -0.23731477       0.25444028      -1.03356804
Zn       3.19899000       3.03010000       7.59281000      -0.21690085      -0.17219796      -0.75584457
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.08549424 magmom=11.9999462 free_energy=-98.08549424 stress="0.015440583590370663 0.00173028256311453 0.00013025939667986948 0.00173028256311453 0.02237689793032836 -0.015246861340295 0.00013025939667986948 -0.015246861340295 0.02003489712262315" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.09554000       4.46599000       4.50832000      -0.37790088       0.79039450      -0.68387845
Cr       2.15771000       1.55137000       4.57443000       0.01133805      -1.40844551      -1.76980447
Cr       4.23591000      -0.06777000       5.86378000       0.81858242       1.29459586       2.13584541
Cr       4.19681000      -0.00231000       8.91941000       0.71710228       0.25849700       0.33864065
O        2.28187000       0.00798000       3.21650000      -1.12452645       0.03341498      -0.73072283
O        4.06100000      -1.40528000       4.51623000       0.99158826      -0.44690390      -1.06742060
O        4.16511000       1.38973000       4.39861000       0.28346302      -0.19846534       0.53035427
O        2.02682000       2.96446000       3.11031000      -0.26117656       0.16631174       0.23830738
O        2.27590000       0.03686000       5.86225000      -0.81806908      -0.46874410       0.37942391
O        0.13354000       1.63675000       4.51105000      -0.46478066      -0.48783492      -0.56379037
O        0.07438000       4.31410000       4.38182000      -0.01094777       0.28887466       0.45188613
O        2.04972000       2.99480000       5.78902000      -0.43558390       0.59369502       1.62357111
Zn       1.11463000       0.04930000       1.60379000      -0.09483404      -0.34210668      -0.44204963
Zn       3.12476000       2.99895000       7.52396000       0.76574531      -0.07328330      -0.44036251
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.76917313 magmom=11.9990174 free_energy=-97.76917313 stress="0.011671912695032632 0.005486396684287456 -0.008090654651749617 0.005486396684287456 0.03445701763669126 -0.016928965838021545 -0.008090654651749617 -0.016928965838021545 0.02763738197471019" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.05120000       4.49199000       4.49491000       1.95757335       0.12748627       0.25707126
Cr       2.14857000       1.53019000       4.60198000       0.50021483      -0.52857008      -1.43795447
Cr       4.21179000      -0.05351000       5.90702000       1.55475027       0.50668483       0.81771890
Cr       4.20666000      -0.02485000       8.91617000       0.55365607      -0.16970277       0.39302237
O        2.25998000       0.02117000       3.22760000      -0.62065599      -0.02796968      -0.48028911
O        4.16248000      -1.39680000       4.50500000      -0.54615871       0.24725468      -0.61998091
O        4.22659000       1.35238000       4.26696000      -0.65167399       0.43799127       2.33885672
O        2.06197000       2.99246000       3.17673000      -0.32565373      -0.24316913      -0.46493969
O        2.22641000      -0.06449000       5.93069000       0.13149338       0.76539874      -0.50837319
O        0.16396000       1.58915000       4.43556000      -0.70080923       0.01859168       0.22892950
O        0.17665000       4.32971000       4.41494000      -2.18152774       0.16661479      -0.09359863
O        1.99656000       3.04802000       5.90384000      -0.26068409      -0.61022432      -0.89035232
Zn       1.14921000       0.10219000       1.62621000      -0.42885129      -0.84045182      -0.60028481
Zn       3.09357000       2.96540000       7.44001000       1.01832688       0.15006554       1.06017438
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.70051234 magmom=11.9991304 free_energy=-97.70051234 stress="0.021118160145855498 0.004783011735730853 -0.009554714212691625 0.004783011735730853 0.009630289557149929 0.02292087327529677 -0.009554714212691625 0.02292087327529677 -0.00022604564646509665" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.09476000      -1.45701000       4.48377000      -0.13508253      -1.02521742       0.52751882
Cr       2.15837000       1.45202000       4.51577000      -0.85746875       0.99584769       0.32790568
Cr       0.04399000       3.00463000       3.04362000      -1.05544767      -0.60992828      -1.46069139
Cr       0.00881000       2.95539000       5.95565000      -2.04128825       0.93150496       0.02078767
O        2.13283000       0.01169000       3.19429000       1.19597304      -0.19915027      -0.11246218
O        4.17116000      -1.29957000       4.35788000      -0.31241456      -1.36676684       1.74867056
O        4.13579000       1.31657000       4.59632000       0.49459871       0.92758168      -1.01166661
O        1.99753000       2.99266000       3.22979000       0.81410789       0.06604864      -1.11958855
O        2.23210000      -0.03537000       5.84889000      -0.16987622       0.17533914       0.66568853
O        0.09018000       1.58036000       4.38668000      -0.13204090      -0.25901814       1.01917682
O        4.20943000       1.34049000       7.48244000       0.99588097       0.07731371       0.26847670
O        1.86057000       2.99705000       5.84223000       2.43793056       0.06917715      -0.03988408
Zn       1.16306000       0.12109000       1.60758000      -1.10071899      -0.51638566      -1.48728082
Zn       3.11434000       2.93029000       7.38047000      -0.13415332       0.73365364       0.65334884
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.39197644 magmom=11.9994729 free_energy=-97.39197644 stress="0.028523840977769936 0.007683130892181847 -0.002974625399052634 0.007683130892181847 0.004195398224350373 0.024613590984937185 -0.002974625399052634 0.024613590984937185 0.007272368831709768" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.15510000      -1.46780000       4.50177000      -0.94780383      -1.36248671       0.30164441
Cr       2.12709000       1.42440000       4.42484000      -0.50241738       1.70039156       1.41136883
Cr       0.07265000       3.03983000       3.12731000      -2.10400617      -0.96460508      -1.61515151
Cr       4.22056000      -0.02277000       3.01932000       0.39060659      -0.27906449       0.38809969
O        2.21918000      -0.04059000       3.17148000      -0.03308455       0.09726804      -0.91460565
O        4.08785000      -1.34140000       4.47033000       1.12839981      -0.15128967       0.74126227
O        4.07190000       1.42879000       4.81228000       1.17095952       0.42379059      -2.42095810
O        2.01870000       2.99637000       3.12435000       0.39843122       0.01244898      -0.11915801
O        2.23296000       0.03191000       5.81936000      -0.44867612      -0.63291726       0.94456665
O        0.00616000       1.59951000       4.51815000       0.68459391      -0.07754910      -0.01560935
O        4.15524000       1.29537000       7.60002000       1.44395750       0.74185357      -0.14781597
O        2.00187000       2.93820000       5.70668000      -0.30652314       0.56721737       1.37656335
Zn       1.12368000       0.10953000       1.51095000      -0.54086559      -0.61843518      -0.27936515
Zn       3.13880000       2.92786000       7.35077000      -0.33357176       0.54337738       0.34915854
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.74106246 magmom=11.9998177 free_energy=-97.74106246 stress="0.013486043423359384 0.002018116491042983 4.190993622567783e-05 0.002018116491042983 0.03534490449731072 -0.0032239946039287508 4.190993622567783e-05 -0.0032239946039287508 0.03570255537834397" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.17578000       4.44476000       4.53369000      -0.51618740       0.78216386      -0.60087401
Cr       2.08074000       1.49130000       4.42382000       1.02576894      -0.24564671       0.65201103
Cr       4.22691000       0.03544000       6.10779000      -0.00063373       0.32916715      -0.50928725
Cr       4.20973000      -0.01366000       3.08756000       1.83326651       0.35119490       0.57840922
O        2.32390000      -0.05926000       3.09313000      -1.50961603       0.37853782       0.72114576
O        4.12682000      -1.38327000       4.72170000       0.42516272       0.64083274      -1.14078735
O        4.15186000       1.52061000       4.59148000      -0.76200718      -2.10005203      -0.24342164
O        2.04425000       2.99719000       3.06119000      -0.47931772      -0.11447762       0.72605923
O        2.19575000      -0.00123000       5.87684000       0.63003323       0.25187721      -0.71027760
O        0.07749000       1.64968000       4.64394000       0.03885441      -0.54731831      -1.12447572
O        0.15706000       4.30746000       4.65351000      -0.47059935       0.82811569      -0.97054790
O        2.10004000       2.97160000       5.77329000      -0.98860596      -0.48452614       0.66536139
Zn       1.05742000       0.06897000       1.40336000       0.05349470      -0.13755615       0.80612758
Zn       3.14963000       2.95537000       7.34604000       0.72038686       0.06768756       1.15055726
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.61375222 magmom=12.0006272 free_energy=-97.61375222 stress="-0.00396253950256119 0.0017832704789896283 0.00019976260160392925 0.0017832704789896283 0.012896514136926295 -0.029452557338177834 0.00019976260160392925 -0.029452557338177834 0.014682468296319306" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.16983000       4.41810000       4.53463000       0.29824982       1.56184576      -0.57010899
Cr       2.09450000       1.53000000       4.46323000       0.32711282      -1.45724355      -0.08801564
Cr       4.16408000       0.04418000       6.06607000       1.92526004       0.24995789       0.80882624
Cr       0.03099000       2.99309000       0.13929000      -0.34297830      -1.36322446      -2.81874014
O        2.24822000      -0.00850000       3.17058000      -0.23194250      -0.36820031      -0.53083728
O        4.19604000      -1.30993000       4.69970000      -0.18564456      -1.24989377      -1.49420994
O        4.10658000       1.29441000       4.40014000       0.44829099       2.61006349       2.44744375
O        1.97224000       2.98365000       3.16700000       0.67108768       0.33636605      -0.77609343
O        2.25642000       0.00120000       5.80467000      -1.14748404       0.10591199       0.90629031
O        0.15745000       1.66116000       4.57063000      -1.31612885      -0.28713730      -0.11010912
O        0.25917000       4.40500000       4.54640000      -2.08295289      -0.13228126       0.15728403
O        2.00606000       2.95234000       5.89026000       0.59045995       0.10281207       0.13479176
Zn       1.00645000       0.02444000       1.35469000       0.42359479      -0.25620076       0.82260280
Zn       3.18972000       2.98188000       7.39658000       0.62307505       0.14722415       1.11087563
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.19939655 magmom=11.999709 free_energy=-98.19939655 stress="0.029880535453135983 -0.0006423250886572918 0.004461363995207288 -0.0006423250886572918 0.013706774256283045 0.008631522542811031 0.004461363995207288 0.008631522542811031 0.02692766402898694" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.15728000      -1.50794000       4.50209000      -0.71827868       0.12519924       0.27373406
Cr       2.11910000       1.48566000       4.49096000      -0.54773818       0.27616479       0.12364093
Cr       4.20924000       0.05601000       6.06278000       0.30763107      -0.55775546      -0.84980723
Cr       0.06003000       2.96299000       0.05426000      -1.65141100       0.97014283      -0.75489110
O        2.16906000      -0.01314000       3.20214000       0.51121090      -0.01872355      -0.90700270
O        4.17473000      -1.37216000       4.42949000      -0.39703255      -0.00930704       1.15492991
O        4.10930000       1.37416000       4.56547000       0.24448678      -0.26075373      -0.55836943
O        1.99856000       3.01752000       3.20125000       0.30481432      -0.16397224      -0.66914458
O        2.20029000       0.01391000       5.84295000       0.26581230      -0.30564370       0.11799751
O        0.06482000       1.66297000       4.46598000       0.37973802       0.04540672       0.64546232
O        0.06388000       4.40105000       4.47713000       0.78758921      -0.63417555       0.90385958
O        1.98308000       2.95482000       5.93944000       0.82811606       0.38265148      -0.63921140
Zn       0.98428000      -0.02626000       1.35998000       0.47386748       0.01227730       0.96299091
Zn       3.25059000       3.01269000       7.49705000      -0.78880572       0.13848891       0.19581121
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.8507092 magmom=11.9965694 free_energy=-97.8507092 stress="0.036838363713314774 -0.005842949452929628 0.006606117910218354 -0.005842949452929628 0.0030773596343817025 0.02464991746058563 0.006606117910218354 0.02464991746058563 0.012546167519260808" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.10875000      -1.43488000       4.47466000      -0.19187046      -1.68824661       0.41993287
Cr       2.11960000       1.45383000       4.51665000       0.06639206       1.46094716      -0.02440486
Cr       0.04025000       3.03521000       3.02218000      -0.71890022      -0.96223360      -0.95435284
Cr       0.00491000       2.96570000       5.92462000      -0.23231780       0.31829670       2.16335502
O        2.19767000      -0.01253000       3.12374000      -0.18988231       0.54487980      -0.40446324
O        4.05453000      -1.38925000       4.33773000       1.11217530       0.10084859       1.20978352
O        4.10598000       1.39810000       4.66946000      -0.03507332      -0.48386454      -1.55814489
O        2.05273000       3.02586000       3.16513000      -0.33014030      -0.34159957      -0.13875725
O        2.21307000      -0.01678000       5.86441000       0.03541153       0.15524756       0.00397517
O        0.06750000       1.70229000       4.47365000       0.58851694      -1.21271337      -0.21034645
O        0.01724000       4.26644000       4.54033000       0.58224477       1.97378299      -0.63951889
O        2.04681000       3.02523000       5.83684000      -0.21144011      -0.19657818       0.35821164
Zn       0.98957000      -0.06907000       1.41559000       0.28650786       0.77369605       0.51000943
Zn       3.27307000       3.04496000       7.60334000      -0.76162392      -0.44246296      -0.73527922
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.91158336 magmom=12.0004512 free_energy=-97.91158336 stress="-0.014283263132733388 -0.0036429441137929256 0.0031287142034921397 -0.0036429441137929256 0.022911855854987145 -0.000918436314009657 0.0031287142034921397 -0.000918436314009657 0.02406405111613023" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.05781000      -1.45476000       4.46893000       1.24651902      -0.12407642      -0.12462659
Cr       2.12915000       1.51013000       4.54319000       0.56611693      -0.10110616      -0.62352420
Cr       0.06909000       2.96099000       2.91731000      -1.27094803      -0.03770255       0.79574112
Cr       4.16438000      -0.00771000       8.89869000       1.57130449       0.12023265       0.74620463
O        2.23271000       0.07477000       3.02484000      -0.78996172      -0.56146042       0.65564529
O        4.07666000      -1.34155000       4.47759000       0.65978878      -0.81779880      -0.77698847
O        4.07450000       1.26569000       4.46616000       1.22969147       1.18763801      -0.27228948
O        2.00702000       2.97556000       3.14031000       0.43136646       0.39804668      -0.17401325
O        2.27063000      -0.02167000       5.82063000      -0.67952010       0.19384377       0.73293585
O        0.21357000       1.60845000       4.48627000      -1.55256839       0.16613618      -0.24894488
O        0.13021000       4.38923000       4.49199000      -1.01718523      -0.05898771      -0.55870906
O        2.04123000       3.06635000       5.74874000      -0.19590281      -0.38823672       1.57138195
Zn       1.01278000      -0.07548000       1.51047000      -0.11467749       0.36889592      -0.50479783
Zn       3.25246000       3.05787000       7.68134000      -0.08402339      -0.34542444      -1.21801509
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.47439721 magmom=11.9989209 free_energy=-97.47439721 stress="0.009358809225735022 -0.0035433160591029893 0.0010309211160347998 -0.0035433160591029893 0.024759756324613073 -0.03250854867298785 0.0010309211160347998 -0.03250854867298785 0.028539966740475858" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.06789000       4.49381000       4.47470000       0.48507228       0.89658090       0.17207118
Cr       2.16644000       1.57828000       4.54291000      -0.26509987      -1.37481124      -0.45042531
Cr       0.02323000       2.87907000       2.84289000      -0.35279853       1.96315434       2.03291878
Cr       4.15916000       0.01278000       8.91510000       1.48686921      -0.86699944      -1.70300182
O        2.20562000       0.07003000       3.09663000       0.18519944      -0.49444509       0.63469578
O        4.20043000      -1.40912000       4.48800000      -1.03435550      -0.36823449      -1.42407186
O        4.20604000       1.32398000       4.23455000      -0.63655753       0.97381289       2.47470408
O        1.96635000       2.98683000       3.13384000       0.55522453       0.20855178       0.07378854
O        2.24265000       0.01085000       5.81847000       0.19937808      -0.13071532      -0.00021361
O        0.16973000       1.58014000       4.45063000      -0.51973257       0.98686947      -0.01592096
O        0.13948000       4.50891000       4.30983000      -0.70415977      -1.61644058       0.53339751
O        1.96913000       3.03722000       5.86429000       0.23515494       0.09678774      -0.07213704
Zn       1.03622000      -0.06000000       1.59443000       0.27540614       0.02067403      -0.95553212
Zn       3.21904000       3.05167000       7.70186000       0.09039915      -0.29478499      -1.30027317
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.27463911 magmom=11.9981135 free_energy=-97.27463911 stress="0.015884585787609568 -0.004146545913697557 0.0013161126698672647 -0.004146545913697557 0.010532326106203034 0.0037895089662264535 0.0013161126698672647 0.0037895089662264535 0.01583451346789244" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.10532000       4.49075000       4.49769000      -0.44540165      -0.36462886       0.20849645
Cr       2.19287000       1.57181000       4.51725000      -0.70198960      -0.55462267       0.14369937
Cr       4.18539000      -0.09891000       5.87352000       1.29494834       1.58989055      -0.73414709
Cr       0.00848000       3.00167000       5.86275000      -1.22595515       0.74472753       1.37486760
O        2.23853000      -0.02894000       3.30866000      -0.44815109       1.21996408      -2.61846698
O        4.12123000      -1.46535000       4.25555000       0.23863117       0.53856071       1.40966612
O        4.18440000       1.46281000       4.39883000      -0.62566329      -1.54421427       0.02553927
O        1.99392000       3.03537000       3.17947000       0.14185972      -0.67307386      -0.76174170
O        2.26090000       0.02193000       5.78235000      -0.77677129      -0.19400728       0.92577694
O        0.01935000       1.76242000       4.39870000       0.41010519      -2.46653900       0.34531368
O        0.04808000       4.30081000       4.25518000      -0.03174501       1.15470949       1.63610698
O        1.92127000       3.00372000       5.92553000       1.43128356       0.20678702      -0.61953959
Zn       1.08511000      -0.03134000       1.64239000       0.53943185       0.54676962      -0.40658744
Zn       3.18651000       3.02585000       7.64686000       0.19941725      -0.20432304      -0.92898361
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.57927104 magmom=11.9982114 free_energy=-97.57927104 stress="0.020838647597621968 0.0008134700713266083 -0.009830135726319545 0.0008134700713266083 0.008349755848590648 0.02983941591041846 -0.009830135726319545 0.02983941591041846 -0.0018977208383441667" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.11902000       4.49013000       4.51110000      -0.58144986       0.16182951      -1.04588004
Cr       2.16720000       1.51830000       4.49288000      -2.04774707      -0.29877461      -0.10534867
Cr       4.16876000       0.00610000       5.91084000       0.93234544      -1.58116413       1.27410932
Cr       0.04723000       3.00482000       5.87999000      -1.51528766      -1.07436916       1.70639777
O        2.22181000       0.03417000       3.15615000       0.50631342      -0.20651017       0.60129256
O        4.04375000      -1.36141000       4.28048000       1.41242227      -0.53861553       1.62606496
O        4.04083000       1.33118000       4.58917000       2.10347855       1.40031100      -1.71569553
O        2.02672000       2.97896000       3.16045000      -0.45040846       0.21760673      -0.51821126
O        2.20255000      -0.01376000       5.85193000      -0.64001213       0.03111938       0.21333438
O        4.21448000      -1.35736000       7.39951000       1.13492491      -0.00121174       0.23702135
O        4.23247000       1.24898000       7.47225000       0.69598938       1.91587284      -0.84019333
O        2.05292000       3.00174000       5.81337000      -0.21125342      -0.02304283       0.50810468
Zn       1.15674000       0.02190000       1.66179000      -1.39622370       0.09660198      -1.80177932
Zn       3.16349000       2.98714000       7.53833000       0.05690834      -0.09965329      -0.13921686
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.17716786 magmom=11.9983991 free_energy=-98.17716786 stress="0.02803535665597949 0.00468162384385231 -0.00673834336354835 0.00468162384385231 0.03414268737905179 -0.000739420151698671 -0.00673834336354835 -0.000739420151698671 0.02578823804042866" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.11246000       4.49231000       4.47834000       0.18011455       0.08735075       0.09031495
Cr       2.07131000       1.46391000       4.46915000       1.22067954       0.54033230       0.39340158
Cr       4.20230000       0.03976000       5.99233000      -0.03311139      -0.36446890       0.48069507
Cr       0.00434000       2.96827000       5.97680000       1.03193671       0.51038584       0.51313262
O        2.30403000       0.06722000       3.12962000      -0.65219569      -1.10865225       0.11800002
O        4.15053000      -1.31808000       4.56238000      -0.13583539      -0.45074652      -0.70867789
O        4.15914000       1.35043000       4.51213000      -0.13624995       0.25408108      -0.12218601
O        1.96416000       2.95563000       3.10726000       0.28096592       0.55469936      -0.11768668
O        2.11643000      -0.04133000       5.88763000       0.98628998       0.40135484      -0.57125848
O        0.12935000       1.55501000       4.46840000      -0.92660580       0.85283262       0.18514989
O        0.09353000       4.41321000       4.57147000       0.19472376      -1.01667915      -0.77706626
O        2.09123000       2.99787000       5.74068000      -0.79439278      -0.28189255       0.97842783
Zn       1.15297000       0.06904000       1.60010000      -1.05411774      -0.36756031      -0.68346483
Zn       3.14547000       2.95392000       7.44132000      -0.16220172       0.38896290       0.22121820
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.10279348 magmom=12.0006049 free_energy=-98.10279348 stress="0.005522186602362386 0.003594643096916672 -0.003974065516460195 0.003594643096916672 0.02325069496482819 -0.014938391141951184 -0.003974065516460195 -0.014938391141951184 0.02100210285380292" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.12025000       4.48868000       4.46853000       0.78069804      -0.59931445       0.83429838
Cr       2.06198000       1.45713000       4.46681000       1.42874993       0.79606711      -0.04531691
Cr       4.23005000       0.03593000       6.06353000      -0.16856592       0.15828818      -0.89340108
Cr       0.01712000       2.96757000       0.07570000       0.66119837       0.47337618      -0.49824130
O        2.30174000      -0.05634000       3.19418000      -0.98538794       0.55464878      -1.19863338
O        4.18537000      -1.32775000       4.65268000      -0.25871819      -0.52544517      -1.07378205
O        4.20807000       1.38226000       4.43913000      -0.64202268       0.17184560       0.89660043
O        1.94630000       3.01627000       3.09603000       1.10664121      -0.37915619      -0.00449061
O        2.22348000       0.00413000       5.79973000      -0.32150011       0.10774858       1.04540138
O        0.12555000       1.66219000       4.54646000      -1.10770420      -0.86191531      -0.27146783
O        0.19077000       4.36298000       4.51133000      -1.54916252       0.47439372       0.29378671
O        1.98004000       2.96105000       5.80143000       0.72118550       0.00465999       0.41494461
Zn       1.10044000       0.08346000       1.51690000      -0.00359612      -0.65796368      -0.15264516
Zn       3.12958000       2.94530000       7.38767000       0.33818464       0.28276666       0.65294682
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.07192271 magmom=11.9974943 free_energy=-98.07192271 stress="0.0273724981382527 0.00509708825105832 -0.0028948478337451474 0.00509708825105832 0.027773472938196552 0.000931587517020895 -0.0028948478337451474 0.000931587517020895 0.02637025137022896" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.15677000       4.46236000       4.50391000      -0.78232129       0.69981259      -0.08674497
Cr       2.13512000       1.49414000       4.46899000      -0.99686613      -0.46951864      -0.14061828
Cr       0.01134000       3.02776000       3.07656000      -0.00453077      -0.49009401      -0.53252495
Cr       0.05912000       2.99953000       0.12594000      -1.99154958      -0.18181192      -2.02998901
O        2.14993000      -0.08442000       3.12015000       0.76380218       0.78661176       0.59961314
O        4.13119000      -1.36498000       4.52298000       0.32198170       0.07462099       0.50822119
O        4.10981000       1.38044000       4.53135000       0.66926047       0.25781205       0.00113690
O        2.07622000       3.01227000       3.14857000      -0.49785891      -0.37929021      -0.01621447
O        2.29928000       0.06538000       5.84026000      -1.07938815      -0.71372635       0.30036646
O        4.20917000      -1.32444000       7.55468000       1.23169453      -0.28460973      -0.19944680
O        0.07883000       4.33346000       4.50500000       0.55079660       0.45715031       0.79827470
O        1.97041000       2.92886000       5.88212000       0.68216103       0.46997877      -0.59507528
Zn       1.04935000       0.05899000       1.43132000       0.36664450      -0.51598372       0.22390800
Zn       3.13542000       2.95530000       7.37832000       0.76617383       0.28904811       1.16909337
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.88627085 magmom=11.9986752 free_energy=-97.88627085 stress="0.03438346952815553 0.0002136690646684538 0.005839525460887315 0.0002136690646684538 0.006491081167322948 0.028143387666888616 0.005839525460887315 0.028143387666888616 0.00919086516357186" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.15772000      -1.52027000       4.54509000      -1.11235662       0.99764490      -0.46851603
Cr       2.17584000       1.51105000       4.47749000      -1.79488540      -0.97977416       1.59849571
Cr       0.02414000       2.99017000       3.06244000      -0.32119743      -0.02428892       0.10318376
Cr       4.23282000       0.03256000       3.04768000      -0.56947993      -0.58473807      -0.31066568
O        2.13004000       0.06191000       3.18365000       0.66433770      -0.85671275      -0.54937764
O        4.08284000      -1.33985000       4.42242000       1.05822702      -0.34855993       1.16077498
O        4.08231000       1.36169000       4.64523000       1.49174096       0.19917146      -1.00047039
O        2.11755000       2.94511000       3.26118000      -0.65950378       1.21134990      -1.94372638
O        2.23154000      -0.00445000       5.91799000       0.61233163      -0.12985953      -0.90958786
O        0.05717000       1.66508000       4.49877000       0.41351692      -0.24882982       0.47735931
O        0.05502000       4.33525000       4.63286000       0.64190989       0.51098999      -1.16699113
O        2.04683000       2.99023000       5.82592000      -0.20622342       0.03256008       1.12056830
Zn       0.99842000      -0.01099000       1.33246000      -0.25832712       0.13713609       1.46279132
Zn       3.19109000       2.98997000       7.44195000       0.03990958       0.08391076       0.42616172
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.19464112 magmom=11.9984684 free_energy=-97.19464112 stress="-0.010876888779776658 -0.007677244730895027 0.008105348100458315 -0.007677244730895027 0.0014264033754648581 -0.0007619794810077908 0.008105348100458315 -0.0007619794810077908 0.012376177927311821" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.10335000      -1.45198000       4.55748000       1.24138423      -1.61832202      -1.64831153
Cr       2.14194000       1.49546000       4.57126000       2.07562139       1.37518580       0.21565960
Cr       0.02531000       2.93865000       3.03947000       0.90516795       0.76154092      -0.98017185
Cr       4.10481000       0.03039000       2.91708000       3.31332085      -0.33478035       2.54738192
O        2.27175000       0.11493000       3.23552000      -1.85291985      -0.93450566      -1.23201846
O        4.16296000      -1.32128000       4.50591000      -0.08993905      -0.76522255      -0.54674163
O        0.01161000       4.30300000       1.59309000      -1.52538579      -0.32669066      -0.55240996
O        1.99935000       3.02856000       3.15909000       0.88571205      -0.16123726       0.15152402
O        2.25868000      -0.11334000       5.84646000      -0.16154603       1.99186807       1.53323000
O        0.27698000       1.65461000       4.50819000      -2.68742557      -0.65078707       0.39383712
O        0.17492000       4.39066000       4.58252000      -1.48255538       0.38451360      -0.91400642
O        2.08102000       3.09445000       5.87602000      -0.18653208      -0.92943009       0.48153007
Zn       0.91910000      -0.10108000       1.26784000       0.41614325       1.32170845       0.99851518
Zn       3.27661000       3.04685000       7.56455000      -0.85104597      -0.11384118      -0.44801807
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.57065466 magmom=11.9998917 free_energy=-97.57065466 stress="0.015902182424356096 -0.009729145905410031 0.011587391782517765 -0.009729145905410031 0.015715852187025 -0.01455627818258575 0.011587391782517765 -0.01455627818258575 0.03871740699163746" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.10574000      -1.45751000       4.50346000       0.38726713      -0.06615282       0.01060055
Cr       2.17899000       1.54002000       4.66053000      -0.49901508       0.06238728      -1.75084012
Cr       0.07181000       2.92829000       2.96740000      -0.27899538       0.39258197       0.58149077
Cr       4.14121000       0.00547000       2.93082000       1.16559665      -0.07570019       0.48454907
O        2.19216000       0.00029000       3.12136000      -0.28913571       0.20171142       0.17350873
O        4.18833000      -1.39422000       4.51721000      -0.73842168      -0.13847607      -0.74804613
O        4.14607000       1.20241000       4.44521000      -0.07609352       1.54136062       0.52743718
O        1.99911000       3.08737000       3.11928000       0.88176435      -0.76546953       0.92169133
O        2.29420000       0.05040000       5.89808000      -0.49524466      -0.79008187       0.06254043
O        0.15739000       1.62299000       4.58278000       0.58122148       0.81784598      -0.77427346
O        0.11956000       4.44045000       4.39358000      -0.11313984      -0.95059742       0.83631318
O        2.06284000       3.05574000       5.94637000      -0.36178606       0.07470955      -0.53064143
Zn       0.86642000      -0.12464000       1.26717000       0.99764598       0.55430822       1.09750872
Zn       3.30966000       3.08909000       7.65237000      -1.16166367      -0.85842714      -0.89183883
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.37231428 magmom=11.9998009 free_energy=-97.37231428 stress="0.01361173686276274 -0.005014824099722627 0.012062352152130468 -0.005014824099722627 -0.0014162596623504547 -0.0014346876431465155 0.012062352152130468 -0.0014346876431465155 0.018559114341059797" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.12346000      -1.47254000       4.45003000      -1.20764683       0.64034071       1.12342626
Cr       2.18272000       1.57771000       4.64643000      -1.93975174      -1.43803763      -1.61286975
Cr       0.10081000       2.94665000       2.92814000      -1.28160589       0.32518252       0.79667504
Cr       0.00059000       2.98146000       5.97533000      -1.54034194       0.52106583      -0.75051956
O        2.09750000      -0.09001000       3.08144000       0.68450886       0.76836446      -0.00088092
O        4.06478000      -1.41729000       4.41444000       1.09575008       0.34179503       0.43114375
O        4.02642000       1.30519000       4.41718000       2.00489596       0.02425387       0.58611350
O        2.10593000       3.00058000       3.25951000      -0.20682541      -0.32715555      -1.49959464
O        2.26267000       0.09491000       5.90251000      -0.05385601      -1.18614645      -0.31868501
O        0.12647000       1.74272000       4.51405000       0.15128255      -1.51784165      -0.49288888
O        0.07417000       4.29606000       4.39759000       0.26024891       0.96785253       0.72515661
O        1.98334000       3.02155000       5.88551000       0.79657224       0.82791495       1.21107257
Zn       0.87525000      -0.10972000       1.32392000       1.33829335       0.63191000       0.85449792
Zn       3.28428000       3.08610000       7.67989000      -0.10152413      -0.57949861      -1.05264691
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.91352563 magmom=11.9995317 free_energy=-97.91352563 stress="0.02639659300413629 -0.0072758642390995006 0.008251339695244666 -0.0072758642390995006 0.007605631664950582 0.03618698668256089 0.008251339695244666 0.03618698668256089 0.019498995850033566" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.08305000      -1.45860000       4.44907000       0.47835832      -1.20711178       0.58107390
Cr       2.09612000       1.52969000       4.54045000       1.32384403      -1.17417391       0.09536627
Cr       0.04746000       2.99115000       2.94575000      -0.47768475      -0.13613998       0.04948280
Cr       0.02233000       2.98756000       5.97792000      -0.77655090       0.38442986      -0.01368973
O        2.17286000      -0.05754000       3.09920000       0.15987305       0.92211817      -0.35405647
O        4.07845000      -1.32259000       4.38876000       0.90755407      -0.89344913       0.84531320
O        4.15729000       1.37655000       4.52711000      -0.70073874      -0.76851957      -0.38475365
O        2.12841000       2.89681000       3.20083000      -0.95492911       1.27175610      -0.62876003
O        2.23591000      -0.06683000       5.78632000      -0.25654321       1.05373081       0.99550740
O        0.16112000       1.65919000       4.37279000      -0.75732670      -0.58220898       1.19274747
O        0.11217000       4.27543000       4.53754000      -0.40474876       1.21354975      -1.03147549
O        2.00074000       3.07380000       5.93714000       0.50362468      -0.65213829      -0.35680184
Zn       0.96556000      -0.05190000       1.43360000       0.88963109       0.92017725       0.15553795
Zn       3.24530000       3.04424000       7.64468000       0.06563693      -0.35202030      -1.14549178
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.09453875 magmom=11.9971356 free_energy=-98.09453875 stress="0.01742500883333324 0.0019451277028645557 0.0007789415310384736 0.0019451277028645557 0.024853479481005795 0.0004015433764591854 0.0007789415310384736 0.0004015433764591854 0.02870928962690304" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.06922000       4.49874000       4.48166000       1.57598672      -0.74642800      -0.15352391
Cr       2.06874000       1.43435000       4.43701000       0.97125652       1.81848757       1.27084868
Cr       4.20373000       0.01977000       5.97650000       0.37096547      -0.97189055       0.46472454
Cr       0.00838000       3.01567000       5.97811000       1.21221097      -0.50899953       0.41699416
O        2.29315000       0.08321000       3.11295000      -0.79499416      -1.36813914      -0.62941358
O        4.21917000      -1.31834000       4.48943000      -0.92042239      -0.42247027      -0.26612285
O        4.17140000       1.29550000       4.55228000      -0.27696001       1.40295857      -0.97958342
O        1.95472000       2.98694000       3.09286000       0.41251319       0.11099595       0.61555272
O        2.19744000      -0.06360000       5.78845000      -0.25723399       0.67606626       0.85732399
O        0.12362000       1.53853000       4.42958000      -0.35353290       1.31160067       0.46005399
O        0.12346000       4.40069000       4.52522000      -0.50110051      -0.64911099      -0.36197977
O        2.05014000       3.02061000       5.87979000      -0.48721239      -0.35405599      -0.78606837
Zn       1.09228000       0.04184000       1.54514000      -0.30006909      -0.33766639      -0.51113636
Zn       3.20772000       2.98663000       7.55742000      -0.65140742       0.03865184      -0.39766982
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.1495616 magmom=12.0005017 free_energy=-98.1495616 stress="0.015263155704886941 0.004195593271510556 -0.005532350425619193 0.004195593271510556 0.02598075038020178 -0.0160078833862859 -0.005532350425619193 -0.0160078833862859 0.017617982233385492" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.12659000       4.44042000       4.50251000      -0.03580921       1.28975756      -0.57535045
Cr       2.09385000       1.44685000       4.42092000      -0.08486008       0.83363222       0.49442536
Cr       4.16265000       0.00080000       6.00706000       0.19016799       0.48355694      -0.19763163
Cr       0.04435000       3.01426000       6.00068000      -0.39907440      -0.23225860      -0.00082103
O        2.29664000      -0.00140000       3.10934000      -0.30601941      -0.49997843       0.53717204
O        4.15550000      -1.34357000       4.53343000      -0.18513873      -0.26010505      -0.20447736
O        4.11149000       1.37436000       4.44554000       0.32817159       0.26518726       0.49086264
O        1.88167000       3.05579000       3.12979000       1.43484891      -0.85149426      -0.90396148
O        2.16829000       0.04363000       5.86613000       0.08631193      -0.60184873      -0.37012176
O        0.07484000       1.66479000       4.54319000      -0.41401703      -0.88064603      -0.70706840
O        0.09910000       4.36064000       4.45905000      -0.24341169       0.27886266       0.47465815
O        2.00238000       2.93660000       5.71545000       0.74988552       0.22161918       1.80247560
Zn       1.16521000       0.09373000       1.59713000      -0.97405303      -0.51749929      -0.93252515
Zn       3.15724000       2.95135000       7.47619000      -0.14700237       0.47121458       0.09236346
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.99800445 magmom=11.9980459 free_energy=-97.99800445 stress="0.023221187456488445 0.0032102895918127736 -0.007262130016720813 0.0032102895918127736 0.028468316206752133 0.004844543984248356 -0.007262130016720813 0.004844543984248356 0.01371357248305692" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.16875000       4.44187000       4.48824000      -1.77234817      -0.28690043       0.34889131
Cr       2.11605000       1.51332000       4.44962000      -0.37476697      -0.86806891      -0.08343283
Cr       4.15226000       0.00759000       6.02203000       0.98407913       0.39143800      -0.51185435
Cr       0.05360000       2.99564000       6.02415000      -1.12886477       0.04099216      -0.09168239
O        2.25824000      -0.15023000       3.21648000      -0.22039550       1.84633528      -1.26976773
O        4.05477000      -1.35722000       4.53679000       2.04655669      -0.21439076       0.06396360
O        4.08663000       1.44790000       4.42847000       0.75553352      -0.51833707       0.62016181
O        2.03582000       2.96988000       3.08174000      -0.68486075       0.02946750       0.28959950
O        2.19523000       0.04080000       5.83127000      -0.37792269      -0.25618510       0.47185082
O        0.00537000       1.68728000       4.51031000       0.56861917      -0.84066636      -0.24566843
O        0.07161000       4.30268000       4.48852000       0.25529854       0.60032767       0.25511671
O        2.03762000       2.92971000       5.82468000      -0.28300263       0.41869328      -0.15572033
Zn       1.17929000       0.10991000       1.59385000      -0.71649174      -0.57714116      -0.51528638
Zn       3.10381000       2.94440000       7.40897000       0.94856616       0.23443590       0.82382870
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.97013413 magmom=11.9991216 free_energy=-97.97013413 stress="0.03948566045634312 0.005470502313049356 -0.00907710878513401 0.005470502313049356 0.026147448843113215 0.027364781941524134 -0.00907710878513401 0.027364781941524134 0.0127324803115739" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.12384000       4.45603000       4.47155000       0.27267621       0.38338624       0.52129583
Cr       2.13212000       1.54790000       4.49957000      -0.38088569      -1.89093653       0.54665008
Cr       4.20952000       0.04182000       6.01772000       0.81434694      -1.22620856       0.10729064
Cr       4.21711000      -0.02885000       3.05187000       0.07473375       0.08362986      -0.51246532
O        2.20020000       0.01435000       3.20333000       0.46377535      -0.46745704      -0.34902431
O        0.00652000       1.64144000       1.54059000      -1.29967949       0.30224444      -0.28913042
O        4.16562000       1.36521000       4.56022000       0.02467554       0.46683520      -0.41611717
O        2.10783000       2.85102000       3.13751000      -0.67748246       2.03011921      -0.49816001
O        2.23553000      -0.03674000       5.81965000      -0.32526084       0.34056297       0.55012154
O        0.06924000       1.57795000       4.37233000       0.14119171       0.42894948       1.25619970
O        0.11762000       4.29801000       4.58789000      -0.37288810       0.66299899      -0.89743476
O        1.94821000       3.02058000       5.87806000       0.25493566      -0.35557502      -0.76462365
Zn       1.14440000       0.09025000       1.54313000      -0.08269644      -0.81595815      -0.38575750
Zn       3.09225000       2.95285000       7.37307000       1.09255786       0.05740891       1.13115535
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.98294457 magmom=11.999619 free_energy=-96.98294457 stress="-0.0009893841599114665 0.004722262659295447 0.0013190579256766046 0.004722262659295447 0.006827112559249748 0.00379217198723463 0.0013190579256766046 0.00379217198723463 0.0044809209089664934" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.04787000       4.50764000       4.49216000       1.31551843       1.13451149       0.21024233
Cr       2.13414000       1.48728000       4.59306000       0.64523884       0.44910651      -0.55052909
Cr       0.10820000       3.00458000       3.02857000      -1.02189333      -1.21764629       0.52874269
Cr       4.10699000      -0.04735000       3.04775000       2.32514165       1.30272900      -1.52944524
O        2.23067000       0.23081000       3.10806000      -0.82833930      -1.89973708       0.27807843
O        0.07215000       1.73200000       1.48779000      -1.23170346      -1.50821726       0.45478631
O        0.01540000       4.28269000       1.64731000      -0.81814018       1.65823742      -1.50241078
O        2.03481000       3.04073000       3.23464000       1.18018622      -0.38404920      -1.35273384
O        2.28416000      -0.09202000       5.88293000      -0.10623200       0.72022650       0.01937763
O        0.22351000       1.53632000       4.41438000      -1.94887406       0.24355549       0.85814047
O        0.13033000       4.37745000       4.54571000      -1.44258296       0.17003795      -0.45407583
O        1.81466000       3.06664000       5.73394000       2.16729354      -0.79080981       2.48779830
Zn       1.07652000       0.01085000       1.43959000      -0.07990118      -0.10320519       0.35837078
Zn       3.14880000       2.97295000       7.39329000      -0.15571220       0.22526048       0.19365783
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.65570788 magmom=11.9996902 free_energy=-97.65570788 stress="0.025211581804152613 -0.006100008540331836 0.0009476445856773796 -0.006100008540331836 0.02472724272447454 -0.023911564756743706 0.0009476445856773796 -0.023911564756743706 0.031518407811234495" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.03366000      -1.40418000       4.53541000       1.14081883      -1.06554189      -0.41800670
Cr       2.15298000       1.44747000       4.64806000       0.34756374       1.89446940      -1.10419762
Cr       0.18051000       2.91530000       3.04559000      -1.96987581       0.98836149      -1.22206960
Cr       4.12830000      -0.00130000       2.98202000       1.41229493       0.68445154       0.57432775
O        2.18873000       0.11030000       3.13075000      -0.62519467      -0.48200085       0.33266041
O        4.11609000      -1.32960000       4.48346000       0.19105373      -0.42706221       0.15051796
O        4.16350000       1.37959000       4.49923000      -0.43146161      -0.94929406       0.20206519
O        2.08307000       3.19816000       3.14585000       0.12387132      -1.35017315       0.25492208
O        2.32337000      -0.01991000       5.89909000      -0.33340942      -0.01099374       0.53246993
O        0.13717000       1.60936000       4.60410000       0.21089410       0.04550047      -0.77325451
O        0.01374000       4.40711000       4.41806000       1.04921275      -1.05343270       0.83639186
O        2.01911000       3.00204000       5.91120000      -0.88503485       0.40436919      -0.79350592
Zn       1.01364000      -0.06533000       1.35984000       0.10090153       0.88322499       0.77647803
Zn       3.19238000       3.00533000       7.42473000      -0.33163455       0.43812150       0.65120115
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.74160468 magmom=12.0000839 free_energy=-97.74160468 stress="0.012884076700415675 -0.004655843908317253 0.003812662480962848 -0.004655843908317253 0.01340539572926466 -0.009905050475693473 0.003812662480962848 -0.009905050475693473 0.01695290424749656" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.08077000      -1.40921000       4.54426000       0.14643071      -1.69295532      -0.25518047
Cr       2.17197000       1.50542000       4.63211000      -1.32740284       0.52280157      -1.57459160
Cr       0.13027000       2.90046000       3.00139000      -1.15742314       0.80109853      -0.33751047
Cr       4.20590000       0.05203000       8.96234000      -0.71294220      -1.26208352       0.95530091
O        2.11469000      -0.03554000       3.21441000       0.29154047       1.18553398      -0.99517565
O        4.02241000      -1.40135000       4.51241000       1.65904334       0.08753335      -0.19664908
O        4.05029000       1.30793000       4.43298000       1.80898581       0.60809172       0.89126526
O        2.08716000       3.08877000       3.14645000      -0.05429151      -0.85906038       0.28595716
O        2.30176000       0.04072000       5.91976000      -0.38376743      -0.44356901       0.35322028
O        0.12319000       1.69716000       4.59593000       0.24336412      -1.18099995      -0.88443812
O        0.10422000       4.27266000       4.45859000      -0.40815795       1.48164941       0.08769170
O        2.02732000       3.00817000       5.89698000      -0.16429136       0.44716244       0.29588849
Zn       0.97455000      -0.08069000       1.34521000      -0.01744456       0.51766500       1.07483790
Zn       3.20945000       3.04062000       7.47106000       0.07635655      -0.21286782       0.29938369
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.07322562 magmom=11.9983956 free_energy=-98.07322562 stress="0.024602878277126337 -0.0043152932892927655 0.004230509353341827 -0.0043152932892927655 0.011879218659735919 0.024473429833485688 0.004230509353341827 0.024473429833485688 0.022363838302739015" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.13990000      -1.49702000       4.51944000      -0.39201024       0.59679216      -0.33475429
Cr       2.13461000       1.57127000       4.54147000       0.27835239      -2.66198091       0.53173006
Cr       0.02128000       2.93946000       2.95624000       0.20266398       0.53857233       1.35627027
Cr       4.23220000       0.03286000       3.00164000      -0.70511007      -0.76174845      -0.33363486
O        2.15719000       0.00352000       3.18527000       0.64972231      -0.00131837      -0.33589029
O        4.17015000      -1.39170000       4.50816000      -0.41944498       0.14392335      -0.51266489
O        4.17652000       1.29324000       4.52141000      -0.40671635       0.54234263      -0.16035830
O        2.03219000       2.87967000       3.21350000       0.54054187       1.98548810      -1.71524282
O        2.24383000       0.01781000       5.90939000       0.07388152      -0.18508063      -0.51060407
O        0.17036000       1.63417000       4.43801000      -0.91936013       0.00881108       0.91651111
O        0.15402000       4.34410000       4.53197000      -0.72011143       0.44246217      -0.51553687
O        1.96495000       3.06238000       5.86471000       1.04750582      -0.38891336       0.93629470
Zn       0.94757000      -0.06371000       1.38994000       0.97060655       0.32576330       0.79475360
Zn       3.22659000       3.05844000       7.52780000      -0.20052126      -0.58511342      -0.11687336
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.07294592 magmom=11.9975851 free_energy=-98.07294592 stress="0.024785242759423 -0.003250472489980301 0.004292056182024649 -0.003250472489980301 0.02120232747063688 0.01607857259029104 0.004292056182024649 0.01607857259029104 0.033125626925887545" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.16658000       4.43963000       4.47484000      -0.61376176       0.75987966       0.01336506
Cr       2.10010000       1.50225000       4.45793000       0.71652294      -0.03325054       0.55233236
Cr       4.16712000       0.01169000       5.98683000       1.49499347       0.05199661       0.75276616
Cr       4.23187000      -0.02154000       3.01523000       1.70750253       1.31984992      -1.03973011
O        2.32658000       0.04774000       3.12025000      -1.63898981      -0.60097164      -0.39994098
O        4.22062000      -1.31053000       4.44147000      -0.60056843      -1.12549556       0.76450711
O        4.20674000       1.32990000       4.57522000      -0.94823088       0.41472675      -0.94047333
O        2.02736000       2.97923000       3.09723000      -0.38756360       0.13813157       0.77618046
O        2.22185000      -0.04779000       5.76966000      -0.58577384       0.42876235       0.81109662
O        0.11701000       1.62761000       4.43339000      -0.03523465       0.53717100       0.55175809
O        0.12177000       4.43811000       4.52247000       0.26715708      -1.22943293      -0.26048455
O        2.04093000       3.04185000       5.92023000      -0.07665211      -0.55570973      -0.96659035
Zn       0.97236000      -0.02613000       1.47779000       1.00420947       0.24492363       0.04402575
Zn       3.23067000       3.04570000       7.57591000      -0.30361039      -0.35058108      -0.65881228
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.76912013 magmom=11.9995561 free_energy=-97.76912013 stress="0.015851029324918733 -0.0017307962517986084 -0.0019412185208688324 -0.0017307962517986084 0.011486263918150916 -0.02960135424789741 -0.0019412185208688324 -0.02960135424789741 0.006048191294391406" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.15301000       4.43340000       4.43857000       0.17803659       1.05375870       0.78449777
Cr       2.09636000       1.40246000       4.40370000      -0.52160209       1.85758428       0.30798423
Cr       4.14701000       0.08919000       6.05670000       0.21062529      -1.40979862      -2.36104840
Cr       0.07375000       2.98567000       5.98000000      -0.15281623       0.52759202       1.13544232
O        2.28484000      -0.01264000       3.03033000      -0.19584103      -0.22683481       0.47922376
O        4.11191000      -1.34213000       4.48225000       0.75071918      -0.11728629       0.25465989
O        4.03298000       1.38289000       4.46268000       1.28040908       0.02984208       0.09244179
O        1.94152000       3.14187000       3.08985000       0.28687611      -2.05913133      -0.93025422
O        2.15314000      -0.04205000       5.72908000      -0.14459203       0.18039908       1.31778970
O        0.08183000       1.74445000       4.53869000      -0.13975787      -1.86124442      -1.10411473
O        0.14520000       4.30327000       4.46872000      -0.68972836       1.93601151       1.06924317
O        2.10124000       2.92032000       5.77415000      -0.14482721       0.20816285       0.70882692
Zn       1.05469000       0.02789000       1.57792000      -0.59852163      -0.16457702      -1.04781111
Zn       3.21846000       3.00925000       7.59224000      -0.11897978       0.04552197      -0.70688107
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.75576936 magmom=12.0004552 free_energy=-97.75576936 stress="0.015014336533002543 0.0028514592528000025 -0.0037732201877851796 0.0028514592528000025 0.03134285749028451 -0.0034808003921661026 -0.0037732201877851796 -0.0034808003921661026 0.027212597265481208" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.14169000       4.47502000       4.44305000      -0.47967008      -0.84223903       0.77137794
Cr       2.06881000       1.39985000       4.37635000      -0.49243620       0.94033446       0.39501471
Cr       4.14805000       0.09466000       6.01050000      -0.43611219      -0.99282643      -0.44329757
Cr       0.15945000       3.01967000       5.99041000      -1.97154383      -1.17484465       0.23776234
O        2.22296000      -0.12246000       3.12169000       0.66432881       0.61782330      -0.17249874
O        4.08218000      -1.37059000       4.57598000       0.86143498       0.54628892      -0.51492885
O        4.03763000       1.39558000       4.35741000       1.10754142      -0.04129276       1.08118902
O        1.87224000       2.97534000       3.03994000       0.85201359       0.14699845       0.17323024
O        2.10568000       0.02531000       5.87020000       0.69615237      -0.30694525      -0.50189675
O        0.05773000       1.62884000       4.48341000      -0.00428721       0.28314117      -0.15069756
O        0.08983000       4.38684000       4.55066000       0.34235965      -0.32270413      -0.56812933
O        2.08311000       2.86199000       5.68553000       0.19282506       1.03876248       1.34907203
Zn       1.11110000       0.08057000       1.62302000      -1.00300023      -0.32250023      -1.16699441
Zn       3.19772000       2.97127000       7.56710000      -0.32960614       0.43000368      -0.48920308
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.41929474 magmom=11.9981784 free_energy=-97.41929474 stress="0.008634964522882645 0.003957459369762887 0.0014938789949418291 0.003957459369762887 0.013717337804508801 0.02555843508036789 0.0014938789949418291 0.02555843508036789 0.008858697752631694" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.11076000       4.47851000       4.51021000       0.20776118      -0.38576818       0.32196573
Cr       2.01214000       1.47147000       4.38903000       1.62289751      -0.81407099       1.65286641
Cr       4.14185000       0.02254000       5.91307000       1.69984744       0.63485348       2.41654904
Cr       0.13381000       3.00254000       6.02755000      -2.05599010      -0.20309846      -0.52874811
O        2.31400000      -0.09906000       3.25984000      -0.60270887       0.78035657      -2.05210113
O        4.16941000      -1.28366000       4.55790000      -0.23255627      -1.68570951      -1.18988587
O        0.01298000       4.34053000       1.45338000      -0.63438307       0.94872914       0.27551689
O        1.92240000       2.78361000       3.04086000       0.39653575       2.10337384      -0.14310461
O        2.21984000       0.05721000       5.90035000      -0.95920041      -0.24640930      -0.48988442
O        0.06530000       1.55034000       4.35568000      -0.30614374       0.73620236       0.93861195
O        0.12522000       4.39475000       4.58261000       0.06497866      -0.73774042      -0.82213309
O        2.03005000       2.99019000       5.81015000       0.72396395      -0.48283301      -0.10816471
Zn       1.11876000       0.12502000       1.60432000       0.01499292      -0.77957026      -0.14398861
Zn       3.15105000       2.94897000       7.50317000       0.06000504       0.13168475      -0.12749948
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.4688627 magmom=11.9982233 free_energy=-97.4688627 stress="0.010304879215973142 0.008318164681085828 -0.008979919244368991 0.008318164681085828 0.013866639440105355 0.032547184507012876 -0.008979919244368991 0.032547184507012876 0.005046149160485866" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.09000000       4.46151000       4.59583000       1.24374119       0.64823114      -2.42863141
Cr       2.03492000       1.51730000       4.48040000       1.81694852      -0.30069059      -0.02446833
Cr       4.22910000      -0.03942000       5.92616000       1.23511416       0.39584983       0.71383498
Cr       4.23160000      -0.01483000       3.03951000       0.72412487       0.85251048      -1.17213890
O        2.30393000       0.09242000       3.10513000      -0.81143007      -0.57144174       0.78663292
O        4.18934000      -1.37589000       4.38218000      -0.92047932      -0.10126653       1.20413703
O        0.10961000       4.36258000       1.60450000      -1.34258801       0.21678316      -1.24702346
O        2.03874000       2.93074000       3.11855000       0.03932268       0.45472154       0.17924291
O        2.25324000       0.02675000       5.78645000      -0.68254663      -0.05522927       0.87599894
O        0.08352000       1.63492000       4.39388000      -0.47307327      -0.86354712       0.91091192
O        0.20405000       4.21201000       4.46856000      -1.75903446       1.60954442       0.25831006
O        2.01496000       3.05626000       5.89712000      -0.29519041      -1.19897552      -0.55230106
Zn       1.12494000       0.13013000       1.56991000       0.12839432      -1.08089693      -0.56397161
Zn       3.10401000       2.93552000       7.42932000       1.09669643      -0.00559287       1.05946601
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.92452965 magmom=11.9989828 free_energy=-97.92452965 stress="0.03233164200968973 0.004452831508949204 -0.003973331246602098 0.004452831508949204 0.021842472949409303 -0.023749242971103028 -0.003973331246602098 -0.023749242971103028 0.011473309678443164" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.11646000       4.47945000       4.55683000      -0.83210137       0.86512541      -0.69365518
Cr       2.13798000       1.52499000       4.55506000       0.10053284      -0.38167977      -0.60211431
Cr       0.11805000       2.94077000       2.98799000      -1.56695059       0.36102850      -0.43618543
Cr       4.13737000       0.00689000       2.99051000       1.07432334       0.12844706      -0.19828042
O        2.20706000       0.16623000       3.12534000      -0.36464011      -1.00033908       0.28760402
O        4.05315000      -1.41651000       4.40745000       1.09631385       0.55037033       0.90677905
O        4.18771000       1.35859000       4.53952000      -0.03849803      -0.00966782      -0.20081834
O        2.10463000       3.10868000       3.21204000      -0.37947303      -1.52889485      -1.14259050
O        2.20408000      -0.01623000       5.79548000       0.45680909       0.20125846       1.19954614
O        0.08428000       1.62604000       4.55697000      -0.05144153      -0.35411350      -0.87922425
O        0.05008000       4.28925000       4.42018000       0.21785926       0.63028551       0.61461158
O        1.94629000       2.95547000       5.83390000       0.23081996       0.72301083       1.06912257
Zn       1.13250000       0.08462000       1.51484000      -0.49003827      -0.59552587      -0.54348482
Zn       3.11282000       2.92560000       7.41386000       0.54648461       0.41069479       0.61868989
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.99425824 magmom=11.9987209 free_energy=-97.99425824 stress="0.01375025730246881 0.004258835175483295 0.003645765275917825 0.004258835175483295 0.027161358426432983 -0.01782627220945153 0.003645765275917825 -0.01782627220945153 0.024249225575767433" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.10503000      -1.46688000       4.49290000      -0.49971177      -0.23496526       1.10987805
Cr       2.20426000       1.50866000       4.58593000      -2.45701329       0.14270863      -0.15339099
Cr       0.12915000       2.95702000       3.01624000      -2.27421932       0.26726590      -0.14935282
Cr       4.12446000       0.02542000       2.94120000       0.75299090      -0.57626812       0.86466196
O        2.12914000       0.04847000       3.22540000       0.13683696      -0.26943864      -0.98339945
O        4.07547000      -1.31916000       4.56654000       0.83224388      -0.89526151      -0.95859946
O        4.07024000       1.31898000       4.45571000       2.06268488       0.75526704       0.53181133
O        2.05501000       3.01654000       3.16520000       0.53006878      -0.10256809      -0.03595727
O        2.26216000      -0.01578000       5.92551000       0.28048565       0.06636752      -0.52047241
O        0.10519000       1.60996000       4.55096000      -0.02019301       0.08875695      -0.47288352
O        0.00624000       4.38266000       4.48357000       1.09245853      -0.68696138      -0.15799106
O        1.91158000       2.99303000       5.86575000       0.57731708       0.52652975       0.19145894
Zn       1.11380000       0.02224000       1.45330000      -0.85149333      -0.00419115       0.57880845
Zn       3.14373000       2.94341000       7.43433000      -0.16245594       0.92275836       0.15542825
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.92418573 magmom=12.0001526 free_energy=-97.92418573 stress="0.017236023869959594 -0.004224123222207987 0.0012895677188001571 -0.004224123222207987 0.023840338146319806 0.02417402344858882 0.0012895677188001571 0.02417402344858882 0.0236351915565288" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.07730000      -1.44301000       4.49881000       1.75722236      -1.76142634       0.67352919
Cr       2.14688000       1.50069000       4.59424000       0.08228166       0.62298821      -1.17284958
Cr       0.01889000       2.98435000       3.02050000       1.78567140       0.02079809      -0.82241650
Cr       4.17331000       0.01053000       2.95343000       0.75932989      -0.50566281       1.50684065
O        2.14210000      -0.09525000       3.17664000       0.57573723       1.52062184      -0.67739775
O        4.22219000      -1.33086000       4.55242000      -0.86683639      -0.30764075      -0.96336050
O        4.21367000       1.36601000       4.47221000      -1.15333157      -0.44605453       0.20671852
O        2.02775000       2.89188000       3.15174000       0.47112313       0.88709289       0.20504950
O        2.35674000       0.01597000       5.91078000      -1.84522321       0.05739416      -0.10266573
O        0.13556000       1.65462000       4.45773000      -0.38946653      -0.76369622       0.93894050
O        0.17124000       4.32094000       4.52612000      -1.64879984       1.15782886      -0.50889818
O        1.96606000       3.11311000       5.89326000       0.40438547      -1.04083396      -0.15497480
Zn       1.05279000      -0.03832000       1.42078000       0.09068739       0.60934003       0.55151432
Zn       3.16948000       3.00547000       7.46634000      -0.02278098      -0.05074946       0.31997037
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.0345705 magmom=11.9983393 free_energy=-98.0345705 stress="0.031922433404665496 -0.005896728217943049 0.0031414473502221264 -0.005896728217943049 0.008632987456210422 0.027475390770600367 0.0031414473502221264 0.027475390770600367 0.02024216824098099" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.13589000       4.48366000       4.53817000       0.11557397       0.71406445      -1.73371592
Cr       2.06784000       1.52792000       4.52345000       1.52218273      -1.11965908      -0.89938650
Cr       4.20889000       0.01187000       5.98115000       0.92914457      -0.32556323       0.99286190
Cr       0.04583000       2.96867000       0.05491000      -0.39818019       1.26596811      -1.90698818
O        2.31391000      -0.00485000       3.05881000      -1.05746989      -0.08026661       0.63185682
O        4.20190000      -1.37987000       4.36324000      -0.47829812      -0.59126497       1.99614567
O        4.15560000       1.29691000       4.54019000      -0.20293848       0.67273401      -0.40508756
O        2.05425000       2.94457000       3.21582000      -0.34293089       0.88924754      -1.08504672
O        2.19861000       0.04635000       5.79330000       0.09072858      -0.72707669       0.88806059
O        0.12459000       1.65215000       4.50410000      -0.49227212       0.18631060      -0.13003330
O        0.14027000       4.38360000       4.48739000      -0.28666998      -0.13762147       0.13590166
O        2.08570000       3.03734000       5.85069000      -0.18445358      -0.34649209       0.80021794
Zn       0.98141000      -0.07786000       1.41828000       0.84947180       0.34895419       0.50327160
Zn       3.19774000       3.07958000       7.52355000      -0.06388841      -0.74933476       0.21194199
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.56820143 magmom=11.9996937 free_energy=-97.56820143 stress="0.020782619686070508 -0.006387299837698393 0.006300253529451578 -0.006387299837698393 0.016351296061803078 -0.024122855057454103 0.006300253529451578 -0.024122855057454103 0.02221669454409255" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.19908000      -1.55023000       4.50224000      -2.34431136       1.35697270       0.01374799
Cr       2.06450000       1.49937000       4.39611000       0.51611722      -0.63384185       1.03145367
Cr       4.21639000       0.02878000       5.99898000      -1.04345593      -0.11744542       0.89088868
Cr       0.12957000       2.98320000       6.06763000      -1.43914882       0.47968428      -1.25716679
O        2.34774000       0.08874000       3.07550000      -1.14360990      -1.14582016      -0.41939896
O        4.08091000      -1.43829000       4.46782000       1.79481295       0.44495996       0.61022424
O        4.02485000       1.27557000       4.53882000       1.40909029       1.11297070      -0.39477233
O        1.99865000       3.12034000       3.13935000      -0.10061509      -1.42681846      -0.80995804
O        2.05538000      -0.04257000       5.76416000       1.07238817       0.26105055       0.60338691
O        0.09167000       1.72046000       4.54789000       0.16027137      -0.27705767      -0.71736617
O        0.06500000       4.38899000       4.45322000       0.76298369      -0.23474540       0.63552752
O        2.13407000       2.89790000       5.86035000      -0.47565587       0.87210200       0.08414369
Zn       0.95124000      -0.09665000       1.44313000       0.79766046       0.21286183       0.37276332
Zn       3.22437000       3.11823000       7.59325000       0.03347281      -0.90487305      -0.64347372
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.57752951 magmom=11.9977092 free_energy=-97.57752951 stress="0.01316644046364055 -0.010862089887012786 0.0050042586665611155 -0.010862089887012786 0.014100813921950348 -0.022124371214642054 0.0050042586665611155 -0.022124371214642054 0.027348787219302312" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.14955000      -1.51651000       4.45095000       0.22202731      -0.51951031       0.58640793
Cr       2.10597000       1.42644000       4.32824000      -0.34697153       1.47978114       1.77749646
Cr       4.17019000       0.04950000       6.06684000      -0.51474420      -0.01579311      -1.79396189
Cr       0.12019000       3.03289000       5.99881000      -1.04636632      -0.93061320       1.08792912
O        2.18149000      -0.03286000       3.08378000       0.78490783      -0.42159550      -0.31934407
O        4.16465000      -1.38164000       4.70999000      -0.28715635       0.06482965      -1.94747471
O        4.09516000       1.38750000       4.45218000      -0.45954236      -1.02296086       0.10316404
O        1.89330000       3.06585000       2.99638000       1.23886562      -0.48491156       1.07670364
O        2.15604000      -0.09217000       5.80789000      -0.03869928       1.01659338       0.16403767
O        0.12820000       1.75771000       4.48142000      -0.31439310      -1.68593615       0.61155275
O        0.14745000       4.32043000       4.53557000      -0.60833183       1.62620809       0.07118086
O        2.04465000       2.93497000       5.83135000       0.77280219       0.21441519      -0.18022313
Zn       0.96906000      -0.09737000       1.49010000       0.71437965       1.16394223      -0.06476771
Zn       3.25405000       3.10671000       7.62920000      -0.11677764      -0.48444897      -1.17270096
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.42606041 magmom=12.0044068 free_energy=-97.42606041 stress="-0.00570530348610115 -0.004697173509024406 -0.0017133143027822666 -0.004697173509024406 0.010717563817293722 0.026732928944259382 -0.0017133143027822666 0.026732928944259382 0.014978249188293238" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.09684000       4.49106000       4.44169000       1.29536905      -1.15818029       1.23349582
Cr       2.12996000       1.42751000       4.36700000      -0.82056179       0.77107036       0.99959196
Cr       4.11426000       0.05758000       6.04943000       2.78750162      -0.57453673      -0.45714941
Cr       0.05257000       3.03080000       5.97019000       0.03877146      -1.79649514       0.39618603
O        2.16383000      -0.20851000       3.08786000       0.83875454       2.00963060      -0.68511571
O        4.19785000      -1.26067000       4.59872000      -0.50913209      -1.13363439      -1.13790036
O        4.09555000       1.31212000       4.38138000       0.38792582       1.08687640       1.17564867
O        1.95627000       2.89265000       3.09762000       0.20474387       1.17816713      -0.24856937
O        2.26677000       0.03689000       5.83660000      -2.09845470      -0.22804677       0.13661649
O        0.14954000       1.58387000       4.47939000      -0.32429766       1.22066074       0.06278046
O        0.15465000       4.45398000       4.62378000      -0.94477949      -0.63985323      -1.29425252
O        2.01309000       3.03818000       5.74598000       0.67033931      -0.84207758       0.93433019
Zn       1.02359000      -0.04023000       1.53732000      -0.32864828       0.49004903      -0.65485596
Zn       3.27495000       3.06139000       7.60569000      -1.19753167      -0.38363012      -0.46080628
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.96491654 magmom=11.9985948 free_energy=-97.96491654 stress="0.026270860261949965 0.0025125419618156498 8.767560216292479e-05 0.0025125419618156498 0.011981394929115171 0.033449739569436615 8.767560216292479e-05 0.033449739569436615 0.0166773007813946" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.10617000       4.45126000       4.49503000       0.01395938       1.12521725      -0.32736387
Cr       2.11080000       1.48458000       4.47628000       0.38704178      -0.12924711       0.06968484
Cr       4.18454000       0.02419000       5.98068000       0.36363901      -0.11124222      -0.02159535
Cr       4.23166000      -0.04833000       8.96679000       0.93378033       1.76805572      -0.93504325
O        2.30737000      -0.06066000       3.07970000      -1.58387490       0.31468499       0.30953779
O        4.10363000      -1.33020000       4.31210000       0.31371433      -1.39154314       2.71049916
O        4.10815000       1.32685000       4.49003000       0.59129300       0.46480573      -0.02627747
O        2.05924000       2.93728000       3.21125000      -0.62439321       0.80986556      -1.55390204
O        2.13363000       0.11967000       5.85502000       0.80078260      -1.54356731       0.09069569
O        0.12713000       1.63620000       4.48250000      -0.62883508      -0.03131602      -0.55235601
O        0.07120000       4.40594000       4.47721000       0.55503797      -1.08401853      -0.14176495
O        2.05951000       3.00552000       5.80009000      -0.16796319      -0.18105108       0.97706942
Zn       1.06974000       0.05117000       1.55439000      -0.32607564      -0.30584316      -0.37153049
Zn       3.23573000       3.00061000       7.55041000      -0.62810639       0.29519930      -0.22765346
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.91959998 magmom=11.9973621 free_energy=-97.91959998 stress="0.026592881931285266 0.00697688997260395 -0.002439131428624077 0.00697688997260395 0.021446684843549058 -0.013281661718028736 -0.002439131428624077 -0.013281661718028736 0.017678448082619782" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.11640000       4.45970000       4.52484000      -0.71509030       0.54502902      -0.52118205
Cr       2.11260000       1.52453000       4.56349000       0.55546889      -0.32837735      -1.04226296
Cr       0.02435000       2.98637000       2.92156000      -0.40610780      -0.65626489      -0.16932085
Cr       4.21676000      -0.05302000       8.94444000      -0.11141575       0.90997057       0.76739532
O        2.25151000       0.12014000       3.14983000      -0.37475096      -0.84398798       0.02895646
O        4.04974000      -1.47609000       4.42481000       0.69272449       1.39787297       0.20228973
O        4.16509000       1.38115000       4.57480000      -0.25657657      -0.00567718      -1.14890169
O        2.02902000       3.08360000       3.11832000       0.22055075      -1.10275540       0.01449865
O        2.16377000      -0.02724000       5.83147000       0.35489354       0.20431117       0.33587989
O        0.06621000       1.70726000       4.42956000       0.22627456      -1.61956286       0.37308861
O        0.10576000       4.20429000       4.37157000      -0.32741874       2.14658421       1.66331991
O        2.02958000       2.95284000       5.92136000      -0.53372151       0.36158356      -0.52232228
Zn       1.09208000       0.10447000       1.54989000       0.14561878      -1.03095984      -0.17262295
Zn       3.17913000       2.96393000       7.50017000       0.52955061       0.02223400       0.19118420
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.14640187 magmom=11.9982048 free_energy=-98.14640187 stress="0.013079147241292713 0.004111001299414292 -0.0028025814143748614 0.004111001299414292 0.02779907789302327 -0.020827761538136657 -0.0028025814143748614 -0.020827761538136657 0.02485755258375569" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.09057000       4.49485000       4.51527000      -0.20293947      -0.07612218      -0.40502873
Cr       2.14294000       1.52650000       4.57026000      -0.55379195      -0.51970611      -0.84474870
Cr       0.06284000       2.94905000       2.89839000      -0.72304717       0.99978595       2.23419197
Cr       4.19553000      -0.00366000       8.95640000      -0.62638147      -0.17932788       0.33744760
O        2.16766000       0.09435000       3.23160000       0.29671659      -0.91212993      -0.94348988
O        4.09542000      -1.34361000       4.55205000       0.46960678      -1.14111737      -1.66341893
O        4.14342000       1.36959000       4.46977000       0.35230746       0.34645182       0.13011053
O        1.99886000       3.01759000       3.09658000       0.67575912      -0.21407486       0.52949726
O        2.28452000      -0.08673000       5.83769000      -0.67064153       1.12968332       1.01399011
O        0.09228000       1.56698000       4.46564000       0.11567605       0.61027454       0.20231376
O        0.10180000       4.32780000       4.52135000      -0.32298600       0.11014629      -0.71633908
O        1.90718000       2.97977000       5.87164000       1.12892215       0.21759989       0.30746479
Zn       1.11162000       0.09544000       1.53683000      -0.10529764      -0.62477880      -0.24881104
Zn       3.15929000       2.93880000       7.46941000       0.16609707       0.25331531       0.06682035
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.80771594 magmom=11.9988987 free_energy=-97.80771594 stress="0.013670344858149113 0.005552412876651558 0.001410908722954198 0.005552412876651558 0.024164349221790865 0.024316839675607382 0.001410908722954198 0.024316839675607382 0.019332733200496843" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.04847000       4.53096000       4.49081000       1.31759306      -0.95949185       1.19006975
Cr       2.14661000       1.48833000       4.52146000      -0.33618275      -0.08804904       0.78062352
Cr       0.05999000       2.95180000       2.99668000      -0.33547990       0.30349289       0.07636085
Cr       4.15012000       0.04743000       2.98898000       1.44751062      -1.12884886      -0.62417306
O        2.17110000      -0.10444000       3.17991000      -0.11590111       1.43314340      -0.72180358
O        4.20579000      -1.28900000       4.43192000      -0.61594782      -0.80710026       0.87157959
O        4.13370000       1.36636000       4.39201000       0.40186748       0.53408807       1.49653859
O        2.03426000       2.89658000       3.21312000       0.03447889       1.30296251      -1.25418821
O        2.32414000       0.06378000       5.95832000      -0.33171950      -0.56640610      -0.88566859
O        0.17234000       1.56330000       4.55076000      -1.11404558       0.53018357      -0.61421755
O        0.08588000       4.45111000       4.59417000       0.08302555      -1.15669912      -1.18776750
O        1.93803000       3.04978000       5.79977000       0.74055669      -0.27273918       0.95736735
Zn       1.12715000       0.04349000       1.50661000      -0.70321180      -0.13990389      -0.16342017
Zn       3.14563000       2.93204000       7.43957000      -0.47254384       1.01536786       0.07869899
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.51494582 magmom=12.0022444 free_energy=-97.51494582 stress="0.022971396132108635 -0.0009266919518889537 -0.007620263328960443 -0.0009266919518889537 0.01380360357459037 0.02957118759874492 -0.007620263328960443 0.02957118759874492 -0.0047545413290304836" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.08239000       4.52117000       4.51882000       2.07055122      -0.14881131      -0.50119785
Cr       2.12170000       1.44920000       4.49052000       0.52804233       1.75852319       0.00523104
Cr       0.02417000       2.98568000       3.14159000       0.18970354       0.26127830      -4.29100660
Cr       4.18808000       0.04464000       3.01119000       1.40432893      -0.41962945       0.76028537
O        2.22496000      -0.11275000       3.05104000      -0.18555329       1.10290049       1.15265589
O        4.19479000      -1.35365000       4.40226000      -0.59707900       0.15534130       1.12366886
O        4.15084000       1.38572000       4.57025000      -0.19694323      -0.50887606      -0.63958851
O        2.05622000       2.98630000       3.20146000      -0.02349001      -0.07095241      -0.58295505
O        2.31255000       0.15820000       5.89789000      -0.93283253      -1.75763867       0.02837394
O        0.10278000       1.73647000       4.53298000      -0.08477892      -2.14285095       0.66243472
O        0.12616000       4.32830000       4.44856000      -0.64670719       1.74365979       1.53144400
O        2.12032000       3.07693000       5.84179000      -1.50366409      -0.54539802      -0.58355590
Zn       1.10418000      -0.04241000       1.44891000      -0.73457691       0.42121002      -0.06704736
Zn       3.10507000       2.98120000       7.40920000       0.71299916       0.15124378       1.40125746
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.68448169 magmom=11.9993166 free_energy=-97.68448169 stress="0.017442077550754883 -0.006347568075810485 0.0023150071170979854 -0.006347568075810485 0.014346949887786054 -0.013907408877851477 0.0023150071170979854 -0.013907408877851477 0.01125667806898509" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.23317000      -1.50992000       4.52569000      -2.88678996       0.45404692      -1.71766094
Cr       2.11778000       1.49752000       4.46904000      -0.36781942       0.24766318      -0.23118742
Cr       4.21993000       0.04073000       6.09777000       0.08404872      -0.68787805      -0.00566744
Cr       0.07661000       2.99456000       0.07840000      -1.23733151       0.46032925      -0.53452320
O        2.30959000       0.11875000       3.13127000      -0.43593416      -1.11518094      -0.52786498
O        4.07736000      -1.37284000       4.58213000       2.70393433      -0.22735391      -0.29219364
O        4.11638000       1.30810000       4.67161000       0.42379544       1.04476715      -1.65599725
O        2.02927000       3.11905000       3.09536000      -0.26108948      -1.14539715       0.51826594
O        2.17944000      -0.03843000       5.75927000      -0.01108490       0.79917962       1.71628171
O        0.01431000       1.67593000       4.56633000       0.97657887      -0.09872801      -0.16433612
O        0.11648000       4.38474000       4.51332000       0.01422737       0.23809673       0.67291181
O        2.05720000       2.99523000       5.77890000      -0.01965646      -0.25487026       1.02390818
Zn       1.03406000      -0.12994000       1.37743000       0.21200765       0.79161148       0.84098446
Zn       3.08648000       3.05850000       7.43752000       0.80511350      -0.50628600       0.35707890
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.64007317 magmom=11.9993894 free_energy=-97.64007317 stress="0.013660168957572147 -0.012559803999606585 0.005375649331157686 -0.012559803999606585 0.024617468878247662 -0.02407032114271131 0.005375649331157686 -0.02407032114271131 0.02340963332199436" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.23646000      -1.51243000       4.46442000      -1.70738857       0.78492253       0.60883878
Cr       2.10324000       1.53905000       4.44366000      -0.08967524      -1.29136651       0.41826545
Cr       4.19444000       0.05580000       6.04153000      -0.11757845      -0.32996869       1.52635144
Cr       0.10400000       2.97800000       0.09880000      -1.59661520       0.38313972      -1.00717404
O        2.32701000       0.11160000       3.16431000      -0.49769105      -1.67619794      -0.64191891
O        0.01425000       1.61606000       1.65416000      -0.51883558      -0.09262930      -0.89044026
O        4.11474000       1.33113000       4.52619000      -0.01780385       0.10858084       0.55363373
O        1.94587000       3.05143000       3.13157000       0.61785971      -0.04991446      -0.33506656
O        2.13636000      -0.09647000       5.83909000       1.41603763       0.95667633      -0.24830396
O        0.12063000       1.63683000       4.58277000      -0.41968369       0.42454688      -0.54014539
O        0.12223000       4.44441000       4.67103000       0.13449265      -0.59907888      -1.22385554
O        1.99850000       2.93552000       5.81507000       1.61033638       0.78605260       0.70660510
Zn       0.98994000      -0.15602000       1.36149000       0.65434619       1.25616240       1.01377469
Zn       3.10885000       3.09333000       7.48130000       0.53219910      -0.66092552       0.05943546
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.84926212 magmom=12.0007277 free_energy=-97.84926212 stress="0.006279817130882953 -0.006358466843008374 0.0015534986203688337 -0.006358466843008374 0.019280257050921012 0.018072274051497632 0.0015534986203688337 0.018072274051497632 0.019897842582474914" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.13075000      -1.48072000       4.44829000       1.02218634      -1.18961517       1.89998500
Cr       2.09293000       1.50094000       4.44507000       1.04588924      -0.38630221       0.82557368
Cr       4.18826000       0.04259000       6.06946000       1.72122949      -0.21552939      -0.84050915
Cr       0.04400000       2.99087000       0.05275000       0.68788262      -0.35452722      -0.13508697
O        2.26613000      -0.16390000       3.11093000      -0.39463439       1.71609653      -0.83306611
O        0.05892000       1.65368000       1.54741000      -1.09366482      -0.21350312      -0.18469978
O        4.08545000       1.32825000       4.47522000       0.31104117       0.34316835       0.32742575
O        1.95685000       2.97962000       3.17460000       0.91140745       0.51491429      -0.71391942
O        2.32706000       0.03080000       5.85388000      -2.31855699      -0.33186635      -0.10851046
O        0.17183000       1.71588000       4.51391000      -1.14056717      -1.13915199       0.38618426
O        0.16437000       4.34953000       4.58679000      -0.79135561       0.94462477      -0.28273635
O        2.14125000       3.01527000       5.90888000      -1.01576852      -0.05901550      -1.08161124
Zn       0.98960000      -0.11398000       1.39717000       0.62561291       0.74367119       0.33728058
Zn       3.15808000       3.08635000       7.52375000       0.42929829      -0.37296417       0.40369021
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.06520183 magmom=11.9981112 free_energy=-98.06520183 stress="0.036691159274716584 -0.0038270202176201923 0.003904387468140991 -0.0038270202176201923 0.015068443551463914 0.026090353090489935 0.003904387468140991 0.026090353090489935 0.017172028222620286" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.07416000       4.49957000       4.51866000       1.31166983       0.38369049      -1.11760226
Cr       2.13352000       1.45005000       4.48625000      -0.45005447       1.23464867      -0.76511360
Cr       0.01788000       3.00612000       3.04828000      -0.22287229      -0.25307621      -1.87455335
Cr       0.00638000       2.99084000       5.98593000      -0.27128910       0.17426100      -0.29824304
O        2.17697000      -0.16477000       3.01903000       0.44651531       1.37410764       0.92699735
O        4.10290000      -1.30692000       4.40922000       0.51575549      -0.86698430       1.18667822
O        4.08686000       1.32430000       4.48956000       0.73509152       0.28249709      -0.14680394
O        2.09476000       2.98805000       3.15822000      -0.94816765      -0.26861910       0.12112074
O        2.22598000       0.08139000       5.81766000      -0.27848122      -1.12748455       0.84672469
O        0.07598000       1.65894000       4.49339000       0.75840466      -0.06581814      -0.00950743
O        0.10923000       4.35988000       4.44119000      -0.47644495       0.32891101       0.83550572
O        2.08359000       3.06770000       5.80431000      -0.48349720      -1.07931435       1.07300256
Zn       1.02101000      -0.02811000       1.45313000      -0.27788357       0.31904125      -0.08729036
Zn       3.22557000       3.05624000       7.57716000      -0.35874635      -0.43586049      -0.69091529
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.02994885 magmom=11.999811 free_energy=-98.02994885 stress="0.018344324238937244 0.002016194780315197 0.00245269223691321 0.002016194780315197 0.015815513521441595 -0.014088709894374213 0.00245269223691321 -0.014088709894374213 0.02179894943951987" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.08508000       4.48588000       4.54554000      -1.24247719      -0.03782945      -0.89102322
Cr       2.16031000       1.46416000       4.50576000      -0.77524698       0.57905174       0.39281436
Cr       0.08132000       2.96380000       2.92757000      -1.39409724       0.25139323       0.51821613
Cr       4.19410000      -0.00787000       8.91821000      -0.39329247       0.19427109       0.42388914
O        2.19932000       0.10714000       3.12071000      -0.19048849      -1.18111954      -0.28292381
O        3.99195000      -1.36685000       4.45310000       1.70733735      -0.12574252       0.11166278
O        4.17035000       1.32740000       4.47680000       0.00374014       0.17403258       0.00470152
O        2.04557000       2.96962000       3.18401000       0.15021457       0.28076891      -0.69783755
O        2.06864000      -0.04781000       5.83736000       1.22755629       0.45590461       0.13403710
O        0.11884000       1.63341000       4.46931000      -0.28066680      -0.12542985      -0.38346036
O        0.02173000       4.35883000       4.41936000       0.71192928      -0.62033124       0.05722503
O        1.89753000       2.95315000       5.80426000       1.36171503       0.35072349       1.05103717
Zn       1.04146000       0.07407000       1.50844000      -0.19389555      -0.34064938       0.06496417
Zn       3.27428000       3.00626000       7.60103000      -0.69232795       0.14495634      -0.50330246
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.71897424 magmom=11.9991412 free_energy=-97.71897424 stress="0.016069733065474528 0.010213875166789602 0.0005101391378385541 0.010213875166789602 0.010018747222753133 -0.021949723559466384 0.0005101391378385541 -0.021949723559466384 0.023108013479508638" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.05378000       4.47082000       4.52162000       0.46672425      -0.18057219       0.03776027
Cr       2.14153000       1.52393000       4.54741000       0.01383946      -0.25289448       0.31585923
Cr       0.06374000       2.94176000       2.83897000      -1.15459735       0.49254083       2.01975669
Cr       4.13835000      -0.00472000       8.88369000       1.31089467      -0.66677885       1.42435350
O        2.22353000       0.14194000       3.20191000      -0.86695285      -1.57845611      -1.05860747
O        4.10430000      -1.40405000       4.51650000      -0.90710701       0.18442301      -1.41017534
O        4.20258000       1.32277000       4.46353000      -0.45599029       0.73602636      -0.30875036
O        1.97953000       2.99252000       3.13850000       1.41460791       0.05126167      -0.19452588
O        2.16429000      -0.09893000       5.83580000       0.37597507       0.97998959       0.45173176
O        0.14615000       1.63614000       4.40043000      -0.73884876      -0.65141388       0.46744310
O        0.08239000       4.23310000       4.42777000      -0.34719879       1.46869073      -0.30391992
O        1.91898000       2.90594000       5.94832000       0.69482805       0.75249634      -0.49225638
Zn       1.05409000       0.14910000       1.55977000       0.67996693      -1.48861511      -0.38064643
Zn       3.28447000       2.96097000       7.59243000      -0.48614127       0.15330210      -0.56802275
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.53903305 magmom=11.9995661 free_energy=-97.53903305 stress="0.0026523865626488113 0.007253284899512123 -0.003129940360442938 0.007253284899512123 0.024576903169600914 0.01548437837497123 -0.003129940360442938 0.01548437837497123 0.027852195906914585" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.04241000       4.44747000       4.49296000       1.64076688       0.53348424       0.08586380
Cr       2.11104000       1.58160000       4.61575000       0.53135513      -1.21502976      -1.81548170
Cr       4.22010000      -0.04658000       5.85796000       2.28668118       0.51485175       1.00466123
Cr       4.14840000      -0.02976000       8.92533000       0.38158320       0.40854272      -0.15742113
O        2.14906000      -0.16979000       3.12153000       0.48473201       1.52981201       0.28494968
O        4.07866000      -1.33640000       4.35106000       0.43270755      -0.86017142       0.88242451
O        4.09606000       1.38706000       4.41052000       0.28777601       0.00931111       0.13824811
O        2.09183000       3.02026000       3.10196000      -1.02220970      -0.80553559       0.72382587
O        2.36819000       0.04388000       5.85444000      -2.82801742      -0.29384166       0.37017113
O        0.08170000       1.57928000       4.42313000       0.52771140       0.66916536       0.25812845
O        0.13453000       4.28026000       4.42323000      -1.03880565       0.02072179       0.14394736
O        2.07772000       3.01633000       5.94398000      -1.04996534      -0.05101882      -0.68633179
Zn       1.10105000       0.15819000       1.59860000      -0.53576420      -0.75394247      -1.11120197
Zn       3.26646000       2.91474000       7.54658000      -0.09855105       0.29365073      -0.12178353
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.26570543 magmom=11.9992116 free_energy=-97.26570543 stress="0.01409609676411526 0.010708208325642296 -0.0026022296767245403 0.010708208325642296 -0.0036330381772101813 0.04067999719497592 -0.0026022296767245403 0.04067999719497592 -0.005370417011642366" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.11625000       4.45581000       4.45407000      -0.40619325       0.77637774       0.27334340
Cr       2.10530000       1.57317000       4.59356000      -0.36318884      -1.28261893      -1.28762481
Cr       4.21428000       0.00361000       5.96605000      -0.00534477       0.01443269      -0.33511529
Cr       4.18943000      -0.02891000       2.97865000      -0.04078876       1.12662134      -0.61096309
O        2.19063000      -0.26612000       3.08393000       0.31768353       2.24634378      -0.17963497
O        4.08523000      -1.36120000       4.34865000       0.78597630      -0.31020237       1.85661788
O        3.99920000       1.41431000       4.38865000       1.80098973      -0.46037532       0.78116528
O        2.02867000       2.91727000       3.21203000      -0.28408057       0.62177328      -1.95789571
O        2.20031000       0.17008000       5.90815000       0.32237870      -1.51644924      -0.03587433
O        0.11112000       1.66872000       4.50997000      -0.65884086      -0.78940883      -0.56756059
O        0.07359000       4.32274000       4.44568000       0.29850760      -0.21029089       0.14478397
O        2.05308000       3.10423000       5.76119000      -0.26317716      -0.96351897       2.62017152
Zn       1.13786000       0.11379000       1.58342000      -0.98461781      -0.48542870      -0.91585309
Zn       3.22970000       2.88212000       7.47880000      -0.51930385       1.23274442       0.21443982
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.87117048 magmom=11.9983298 free_energy=-97.87117048 stress="0.011617666447227191 0.004395575761480991 -0.00171087077692552 0.004395575761480991 0.028551296633675113 -0.0015331439668452313 -0.00171087077692552 -0.0015331439668452313 0.018982699394785727" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.18824000      -1.49925000       4.42948000      -0.95652176      -0.27549541       1.26465026
Cr       2.09535000       1.49862000       4.49784000      -0.21205242       0.15979547       0.11075716
Cr       4.22157000       0.05174000       6.06736000      -1.28938930      -1.24762701      -1.40352233
Cr       4.23576000       0.03168000       3.00222000       0.83566684      -0.51433260       0.87914470
O        2.32588000       0.02247000       3.10399000      -1.39653293      -0.36697168       0.48188595
O        4.16683000      -1.39871000       4.68344000      -0.65125197       0.44766741      -1.27912089
O        4.13793000       1.33379000       4.51974000      -0.08768984       0.75964611       0.18619137
O        1.89899000       2.91915000       3.09962000       1.90003078       0.89350984       0.05821590
O        2.05819000       0.05879000       5.85678000       1.49056483      -0.61138229      -0.81905794
O        0.07327000       1.68895000       4.52002000      -0.31160237      -1.00988191       0.12843423
O        0.07746000       4.31086000       4.50504000       0.38762855       1.44905551       0.23400377
O        1.94640000       3.01973000       5.86618000       1.07687763      -0.02952284      -0.50612888
Zn       1.12428000       0.03414000       1.52322000      -0.69371686      -0.37871892       0.24768226
Zn       3.16522000       2.90630000       7.41486000      -0.09201119       0.72425831       0.41686442
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.88139322 magmom=11.9984242 free_energy=-97.88139322 stress="0.02304290937759763 0.0019252687687202584 -0.004640836355661794 0.0019252687687202584 0.02138785767756973 -0.026597148252433173 -0.004640836355661794 -0.026597148252433173 0.018488743722404968" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.19038000      -1.48864000       4.46167000      -0.99543672      -0.95437021      -0.27792342
Cr       2.07659000       1.46677000       4.45033000       0.10896980       1.68115677       0.97914254
Cr       4.19248000       0.03117000       6.07786000       0.64939373      -0.19103093       0.10805993
Cr       0.05266000       3.05577000       0.05066000      -0.47843623      -0.61244816       0.30012218
O        2.28561000       0.12302000       3.17410000      -0.18399215      -1.70369654      -1.59176611
O        4.12159000      -1.34413000       4.70039000       0.99421906      -0.61120645      -1.74872291
O        4.20103000       1.34621000       4.61541000      -0.55857517       0.56867332      -0.84346811
O        2.00234000       3.05308000       3.07390000      -0.03607857      -0.56057719       0.72282683
O        2.19295000      -0.06955000       5.72684000      -0.37055877       1.25547377       2.25653912
O        0.03962000       1.61395000       4.53806000       0.35946704       0.52479288       0.10945071
O        0.15191000       4.40920000       4.56987000      -0.34256585      -0.27389731      -0.34066947
O        1.98581000       2.94400000       5.84511000       0.45505374       0.28500212      -0.51459368
Zn       1.08681000      -0.03031000       1.48912000      -0.01549819       0.37176305       0.07309182
Zn       3.12161000       2.95341000       7.39390000       0.41403829       0.22036488       0.76791057
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.15805965 magmom=11.9964459 free_energy=-98.15805965 stress="0.02489626319106004 -0.0018350941599259668 -0.0005393195224435021 -0.0018350941599259668 0.02482785276827827 0.005094335046484783 -0.0005393195224435021 0.005094335046484783 0.023658111925933305" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.14547000      -1.51017000       4.48741000       0.52045792       1.19597311      -0.13316468
Cr       2.07166000       1.50699000       4.45681000       1.03098137      -1.18517892      -0.01292569
Cr       4.20616000       0.00114000       6.07018000       0.85898815       0.46173192      -0.47048974
Cr       0.07006000       3.04441000       0.08994000      -0.92027541      -0.31493830      -1.42390628
O        2.23543000      -0.04835000       3.08372000       0.19461003       0.61647440       0.75628747
O        4.18373000      -1.34508000       4.43455000       0.00691329      -0.24169039       1.26649460
O        4.11575000       1.38082000       4.54536000       0.04567554      -0.27091729       0.06038222
O        2.05502000       3.05064000       3.19809000      -0.42068454      -0.77493847      -1.47734944
O        2.27285000       0.01008000       5.90451000      -0.68993890      -0.15984459      -0.62128608
O        0.11096000       1.67211000       4.55572000      -0.54988473      -0.42014212      -0.32843393
O        0.16459000       4.39377000       4.56483000      -0.78566294       0.09663865      -0.27364874
O        2.06595000       2.95942000       5.73893000       0.08336298       0.53118067       1.83664949
Zn       1.05774000      -0.05856000       1.46821000       0.02881679       0.46365585       0.18200502
Zn       3.11092000       3.00031000       7.41739000       0.59664045       0.00199549       0.63938576
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.04660508 magmom=11.9985098 free_energy=-98.04660508 stress="0.01843313648856859 0.00013200563362009084 5.335993478503766e-05 0.00013200563362009084 0.024661667432315088 0.029692053780092213 5.335993478503766e-05 0.029692053780092213 0.017219661017288015" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.11799000      -1.48319000       4.49768000       0.49117690      -0.51880195       0.52382766
Cr       2.12334000       1.49754000       4.48254000      -0.53017314      -0.34144511       0.68870862
Cr       0.02307000       2.99532000       3.03452000      -0.54022555       0.07091366      -0.92541685
Cr       0.02773000       3.00643000       0.03894000       0.00449984      -0.10066943      -1.30367466
O        2.24271000      -0.12584000       3.15693000      -0.52079882       1.26866483      -0.67398938
O        4.22358000      -1.35993000       4.38900000      -0.71021147      -0.39398670       1.50297643
O        4.02683000       1.32345000       4.46036000       1.84838972       0.71052118       0.59921415
O        2.00211000       2.92013000       3.13839000       0.51754245       0.98625951      -0.19916644
O        2.27945000       0.08694000       5.95214000      -0.44538474      -0.89344068      -1.06077948
O        0.14000000       1.70740000       4.49734000      -0.41994398      -1.07781965       0.33668695
O        0.07800000       4.33535000       4.49033000       0.40268991       0.77849826       0.32341467
O        2.10184000       3.07215000       5.87718000      -0.85099154      -0.40658402      -0.65299434
Zn       1.02794000      -0.06241000       1.45899000       0.06403341       0.11893930       0.38412994
Zn       3.13694000       3.05102000       7.48395000       0.68939699      -0.20104920       0.45706273
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.69179278 magmom=11.9977254 free_energy=-97.69179278 stress="0.01682048016438014 -0.008573413275211363 0.0055883817700006725 -0.008573413275211363 0.008807829253527454 -0.0013912340444008058 0.0055883817700006725 -0.0013912340444008058 0.0220931676760615" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.11072000      -1.46632000       4.53137000      -0.57568805      -1.36789963      -0.76575088
Cr       2.18150000       1.46432000       4.54942000      -0.70222734       1.79626891      -1.06653722
Cr       0.06785000       2.99981000       2.93578000      -0.74289620      -0.27536454       0.64004787
Cr       4.19617000      -0.04938000       8.87741000       0.24296522       0.89818952       1.71923199
O        2.19997000       0.02964000       3.20939000      -0.02120994      -0.52072731      -1.41132832
O        4.09055000      -1.40880000       4.63580000       0.56106910      -0.43960048      -1.89324701
O        4.20651000       1.31498000       4.45202000      -0.69669669      -0.03025909      -0.16380738
O        1.98905000       2.91770000       3.07172000       0.83069302       0.54736495       1.29091520
O        2.23422000      -0.01071000       5.75019000      -0.25016264       0.35473174       2.46287430
O        0.12548000       1.60534000       4.45680000       0.48767748       0.53595354       0.13911108
O        0.07152000       4.34655000       4.43238000       0.00292888       0.23204028       0.23610368
O        1.93430000       3.13337000       5.93277000       0.68206240      -1.32445465      -0.56750852
Zn       0.99170000      -0.05488000       1.46966000       0.64477720       0.64320264       0.25486412
Zn       3.21326000       3.10688000       7.60016000      -0.46329242      -1.04944590      -0.87496889
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.45315471 magmom=12.0042188 free_energy=-97.45315471 stress="0.004362535109587339 -0.00334048859565034 0.0023775468263280254 -0.00334048859565034 0.005320705638397991 -0.02050239385193256 0.0023775468263280254 -0.02050239385193256 0.014080144178321543" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.07363000       4.47694000       4.54161000      -0.29415931       0.79293158      -0.05434185
Cr       2.19397000       1.50381000       4.56049000      -0.29596300      -0.42843224      -0.75693516
Cr       0.07790000       2.98401000       2.86462000      -0.54119521      -0.60053848       1.70512809
Cr       4.13776000      -0.05294000       8.80405000       0.34707687       0.87069879       2.26776041
O        2.18555000       0.12890000       3.07065000       0.08643483      -1.03301513       0.49897804
O        4.01344000      -1.46695000       4.58696000       0.94775024       0.44836671      -1.23358907
O        0.01579000       4.26057000       1.44065000      -1.02481293       0.49783178      -0.44132242
O        2.07048000       3.02885000       3.24131000       0.14632180      -0.46059103      -1.42909347
O        2.16630000      -0.04875000       5.85563000       0.73261588       0.63325794       0.08392474
O        0.21103000       1.62311000       4.44871000      -0.91371749      -0.35644861      -0.72590335
O        0.09965000       4.35535000       4.42812000      -0.76682995       0.27912122      -0.29841975
O        1.85553000       2.96877000       5.82145000       1.55408588       0.19210132       1.14747918
Zn       0.98594000      -0.01677000       1.49469000       0.41466668       0.09877266       0.02649630
Zn       3.27560000       3.11268000       7.68418000      -0.39227428      -0.93405652      -0.79016170
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.54798582 magmom=11.9989218 free_energy=-97.54798582 stress="0.009073511004511595 -3.621473391056488e-05 0.004721882457767044 -3.621473391056488e-05 0.019053264848389432 -0.002320492517325341 0.004721882457767044 -0.002320492517325341 0.026793466271256183" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.02683000       4.45484000       4.55096000       1.37320109       1.17263097       0.05254441
Cr       2.17385000       1.52138000       4.51448000      -0.79587106      -1.10238366      -0.19493789
Cr       0.05198000       2.93899000       2.88018000      -0.61343235       0.50502267      -0.06373837
Cr       4.11648000      -0.00235000       8.85947000       1.71441327      -0.78918044       0.22729185
O        2.21651000       0.01984000       3.05104000      -1.27678621      -0.29084306       0.78693983
O        4.06614000      -1.39113000       4.29951000       0.02287884      -0.04829187       1.27068348
O        4.07201000       1.24660000       4.38503000       1.52029520       1.21100664       0.42049962
O        2.11986000       3.05536000       3.21055000      -0.98723034      -0.61040232      -0.78353370
O        2.25825000       0.03846000       5.94813000      -0.14227480      -0.80824445      -1.27420174
O        0.17733000       1.66354000       4.35427000      -0.60028098      -0.58180021       0.58228191
O        0.04171000       4.34600000       4.40483000       0.41124334       0.06660133       0.14616904
O        2.03974000       2.86932000       5.85683000      -0.42509981       1.74893278       0.57704862
Zn       1.00372000       0.03106000       1.52376000      -0.00941367      -0.27545429      -0.35685428
Zn       3.31575000       3.06505000       7.72120000      -0.19164252      -0.19759410      -1.39019277
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.53866422 magmom=11.9984967 free_energy=-97.53866422 stress="0.020045829057200537 0.0011010498949355285 0.004481794183474332 0.0011010498949355285 0.009022422086512574 0.03153099400163211 0.004481794183474332 0.03153099400163211 0.022231031097067925" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.05650000       4.49144000       4.55845000       0.84667319      -1.21176637      -1.15345465
Cr       2.11282000       1.48736000       4.46261000      -0.22936997       0.77647155       0.30758176
Cr       4.23119000      -0.07417000       5.90187000       0.84045296       1.34007397      -0.45257295
Cr       4.18052000       0.02416000       8.93957000       0.66404258       0.06017916      -0.89624647
O        2.11438000      -0.13105000       3.19545000       0.23350526       1.59261115      -1.41386336
O        4.11732000      -1.30445000       4.27687000       0.21104834      -1.49597264       1.81904098
O        4.08015000       1.40928000       4.38737000       0.54785588      -0.20771894       0.16853956
O        1.96181000       2.95272000       3.07800000       0.55060734       0.04899132       0.64388697
O        2.33245000      -0.00046000       5.76351000      -2.03331770       0.23688859       1.38811407
O        0.05611000       1.64541000       4.36599000       0.67261258      -0.10685763       1.16368480
O        0.08708000       4.29491000       4.42649000      -0.25631648       0.37367287       0.32868528
O        2.13677000       3.06298000       5.91499000      -1.21918916      -0.82327632      -0.65496324
Zn       1.02415000       0.06538000       1.53605000       0.12408309      -0.33371289      -0.32390168
Zn       3.34327000       3.00003000       7.68671000      -0.95268791      -0.24958382      -0.92453107
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.87667153 magmom=11.9974271 free_energy=-97.87667153 stress="0.026571258516269573 0.006717734268663722 -0.0022008226772397554 0.006717734268663722 0.007210656865178495 0.003930303393676882 -0.0022008226772397554 0.003930303393676882 0.01655803204565148" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.12734000       4.47803000       4.49773000      -0.38536869      -0.03135703      -0.93319056
Cr       2.04736000       1.48899000       4.43994000       0.69321530       0.05984530       0.93313877
Cr       4.19964000      -0.01635000       5.91485000      -0.38634436       0.76510226       1.20343905
Cr       0.03739000       3.03517000       5.98165000      -0.90469903      -0.34419187       0.77053573
O        2.09677000      -0.01518000       3.16383000       1.21519525      -0.04019724      -0.33565779
O        4.15396000      -1.37605000       4.55021000      -0.64643061       0.58536491      -1.13390151
O        4.14808000       1.45589000       4.42355000      -0.72235219      -1.09532158       0.33104699
O        1.88903000       2.87340000       3.09812000       1.49244332       1.14963467      -0.59493243
O        2.13204000      -0.01374000       5.76554000       0.57834036       0.36270011       0.87915111
O        0.07571000       1.65727000       4.55541000      -0.50235117      -0.42347387      -0.58632485
O        0.13735000       4.28265000       4.49771000      -0.71385881       0.81606932      -0.64043922
O        1.98883000       3.09983000       5.82050000       0.80284086      -1.46661313       0.91312123
Zn       1.05278000       0.07747000       1.52787000       0.35786857      -0.66892715      -0.46388422
Zn       3.32331000       2.93220000       7.60472000      -0.87849879       0.33136531      -0.34210230
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.9870985 magmom=11.9993186 free_energy=-97.9870985 stress="0.015885684180868557 0.0075358499077157436 0.0012232312496367693 0.0075358499077157436 0.016326326617435563 -0.024130813050246204 0.0012232312496367693 -0.024130813050246204 0.019864014451857866" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.15844000       4.45964000       4.41591000      -0.99797591       0.69052964       0.90000530
Cr       2.02871000       1.49385000       4.46346000       0.72093597      -0.23933228       0.31306330
Cr       4.16793000       0.06413000       5.98567000      -0.00573887      -1.13916915       1.17630998
Cr       0.06723000       3.02915000       6.03706000      -1.31998986      -0.44125065      -0.27037434
O        2.28714000       0.09484000       3.10386000      -0.76270542      -1.13026496      -0.12192044
O        4.07032000      -1.32008000       4.60833000       0.99499922      -0.65605403      -0.89503337
O        4.07574000       1.29621000       4.51350000       0.58890015       1.83257596       0.01466773
O        2.02306000       2.98152000       3.09167000      -0.44648605       0.12836051       0.00736654
O        2.08622000       0.02522000       5.85703000       0.93007612      -0.37949991      -0.63693803
O        0.06615000       1.64551000       4.60832000      -0.40218933      -0.11251728      -1.10626356
O        0.11569000       4.34343000       4.48046000       0.49168259      -0.12605532       0.06504526
O        1.97838000       2.92580000       5.82205000       1.31756576       0.83547528       0.45252639
Zn       1.08597000       0.05780000       1.50613000      -0.47770103      -0.25910152       0.35667806
Zn       3.26190000       2.89648000       7.52098000      -0.63137333       0.99630371      -0.25513282
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.98748248 magmom=11.9968148 free_energy=-97.98748248 stress="0.014388670200722981 0.0015748665766575141 -0.005749683318559632 0.0015748665766575141 0.022843186003878555 -0.007217020701641736 -0.005749683318559632 -0.007217020701641736 0.019501178256114523" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.14174000      -1.51192000       4.40165000       0.70609172       0.40630588       1.56437434
Cr       2.05876000       1.48594000       4.50218000       0.79422214       0.39279983      -0.77617976
Cr       4.14692000       0.07251000       6.09153000       1.42208579      -1.26452377      -1.74230484
Cr       0.02813000       3.00404000       0.07523000       0.99130188       0.23649540      -0.73870731
O        2.33090000       0.00144000       3.09567000      -1.36818866       0.31483263      -0.07664910
O        4.11688000      -1.32888000       4.48780000       0.67017558      -0.39563480       0.51847631
O        4.09214000       1.38394000       4.58986000       0.47020465       0.27600257      -0.70435386
O        2.03970000       3.09162000       3.12517000      -0.44214519      -1.55998579      -0.59197298
O        2.23429000       0.00350000       5.80844000      -1.24706888      -0.17763877       0.66413317
O        0.04499000       1.64907000       4.47019000       0.31045278      -0.12004889       0.65262129
O        0.17992000       4.34732000       4.49254000      -0.79933117       0.65928089       1.01200732
O        2.12732000       2.90817000       5.85109000      -1.43109931       0.79551837      -0.46552365
Zn       1.09303000       0.02451000       1.49788000      -0.36019946      -0.10111064      -0.07210082
Zn       3.17864000       2.91492000       7.44024000       0.28349812       0.53770709       0.75617988
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.94044706 magmom=11.9975561 free_energy=-97.94044706 stress="0.027162818621251476 -0.0019521407935900897 -0.005472155595194165 -0.0019521407935900897 0.019599397265153255 0.033655212758675654 -0.005472155595194165 0.033655212758675654 0.020330039682975757" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.15248000      -1.47115000       4.47353000      -0.18645091      -0.92620456      -0.12822143
Cr       2.14645000       1.50067000       4.50348000      -0.42111944       0.01957587      -0.73802798
Cr       4.20724000       0.00787000       6.11073000       0.76852772       0.76738101      -1.80594400
Cr       0.02299000       2.98854000       0.06427000      -0.16252550       0.76177545      -0.82896076
O        2.17481000      -0.06653000       3.14504000       0.95675540       0.96123549      -0.06825933
O        0.02218000       1.63378000       1.42805000      -1.05380541       0.23336966       1.11525066
O        4.15570000       1.47528000       4.53245000      -0.62716250      -1.79680313       0.13046864
O        1.94465000       2.95811000       3.13871000       0.90412006       0.52932906      -0.34632165
O        2.25478000      -0.02937000       5.82179000      -0.25012507       0.45026881       0.62470231
O        0.11974000       1.66252000       4.44556000      -0.54643795      -1.01865133       1.27983135
O        0.14088000       4.39139000       4.64731000      -0.74556526       0.16855487      -1.14138697
O        2.00117000       3.04560000       5.76146000       0.57071355      -0.58805349       1.21367938
Zn       1.08232000      -0.01673000       1.48624000       0.32299091       0.33702309      -0.13278858
Zn       3.09471000       2.97161000       7.38766000       0.47008440       0.10119921       0.82597835
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.58447714 magmom=11.9980837 free_energy=-97.58447714 stress="0.013602737399274875 -0.0010435520518113405 -0.0019420486290995566 -0.0010435520518113405 0.019214390267802365 0.002358961877818958 -0.0019420486290995566 0.002358961877818958 0.006363102767602188" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.15085000      -1.45788000       4.56454000      -0.97218608       0.36357253      -0.88876207
Cr       2.22026000       1.52149000       4.46712000      -2.12398880      -0.76498339       1.46795688
Cr       0.08764000       2.95074000       3.02927000      -1.93251809       0.41913395       0.98756643
Cr       0.00616000       3.00763000       5.99368000      -1.34610789      -0.75692994      -0.19283657
O        2.18112000       0.01820000       3.24231000       0.22318334      -0.61179107      -1.22652020
O        4.19956000      -1.31930000       4.55695000      -0.27279886      -1.26786785      -0.40410874
O        4.12305000       1.23468000       4.47678000       1.48390603       1.93965275       0.91967103
O        1.98726000       2.88171000       3.12222000       1.17814306       1.57336436      -0.11171373
O        2.25041000       0.00435000       5.90508000       0.41760984      -0.00080034      -0.11418887
O        0.14432000       1.57997000       4.62361000      -0.27257733       0.29968519      -1.14701090
O        4.22918000       1.42341000       7.60152000       1.03680228      -0.47168551      -1.09926301
O        1.91257000       3.08849000       5.81111000       1.66717489      -0.78273234       0.41836792
Zn       1.07864000      -0.05331000       1.46761000      -0.18930998       0.23048509       0.46280425
Zn       3.02393000       3.04957000       7.37792000       1.10266760      -0.16910342       0.92803757
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.69610713 magmom=11.9989518 free_energy=-97.69610713 stress="0.029406727053896603 -0.007480121944368345 -0.0041150913041709015 -0.007480121944368345 0.026531876971700223 -0.02570002710402801 -0.0041150913041709015 -0.02570002710402801 0.011965632397274339" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.09422000      -1.43203000       4.61019000      -0.16313494      -0.95351663      -1.29235084
Cr       2.18809000       1.50375000       4.49778000       0.26770831       0.26522339       0.88473834
Cr       0.12422000       2.92186000       2.98302000      -0.59384930       0.37889098       0.74251781
Cr       4.17398000       0.00142000       8.91421000       1.27684233      -0.16873392       1.23634331
O        2.26737000       0.03274000       3.18387000      -1.08159349      -0.22158601      -0.39633056
O        4.04010000      -1.44023000       4.63118000       1.44301092      -0.28131904      -1.11520444
O        0.01865000       4.24242000       1.54360000      -0.50417226       0.80561358      -0.90658638
O        2.16543000       3.05592000       3.17384000      -0.91630431      -0.53734366       0.42298274
O        2.32593000       0.02866000       5.92191000      -0.70460241       0.02548034      -0.01273872
O        0.13728000       1.58963000       4.60924000       0.26037518      -0.10149399      -1.26243164
O        0.04836000       4.31378000       4.36995000       0.49171790       0.61425972       1.33366502
O        2.02515000       2.98625000       5.86172000      -0.98344657       0.15860589      -0.78867899
Zn       1.06747000      -0.07827000       1.47024000      -0.14167749       0.57023358       0.38191383
Zn       3.01628000       3.12175000       7.42489000       1.34912613      -0.55431424       0.77216053
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.46485855 magmom=11.9980245 free_energy=-97.46485855 stress="0.008790057611106543 -0.004383692508565657 -0.0013018853620261242 -0.004383692508565657 0.009721235079702396 -0.008136818457312494 -0.0013018853620261242 -0.008136818457312494 0.018919105426007724" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.05367000       4.53886000       4.57652000       2.08276944      -0.18173655      -0.78233297
Cr       2.16237000       1.49092000       4.57038000       0.99436389      -0.12022663      -1.59910598
Cr       0.11157000       2.93139000       2.96751000      -0.22672053       0.49959305      -1.29582159
Cr       4.16459000      -0.02463000       8.89859000       1.06915242      -0.38831171       1.14003760
O        2.23091000       0.00062000       3.09968000      -0.25735282       0.15478581       0.65686954
O        4.08462000      -1.53789000       4.51093000       0.35052317       1.91401668      -0.17685609
O        0.02048000       4.32514000       1.48536000      -1.05542154      -1.11990416      -0.34492377
O        2.13672000       3.10709000       3.28444000      -0.29386479      -1.52225852      -1.98022456
O        2.31265000       0.03239000       5.87031000      -0.39523006      -0.29777939       0.57301086
O        0.18244000       1.63726000       4.39083000      -0.79885309      -0.97028104       1.02320855
O        0.19068000       4.26658000       4.40097000      -2.29065910       1.34418213       0.76827200
O        1.96573000       2.94324000       5.78503000       0.30738508       0.80895852       2.23041394
Zn       1.05427000      -0.06731000       1.49213000       0.33339478       0.57041552      -0.03515327
Zn       3.07623000       3.16202000       7.51026000       0.18051314      -0.69145369      -0.17739425
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.63167262 magmom=11.9983866 free_energy=-97.63167262 stress="0.010944394839093636 -0.00560132690958812 0.0032643176364591728 -0.00560132690958812 0.02122675219353694 0.026401733242667477 0.0032643176364591728 0.026401733242667477 0.021731181586344118" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.10757000       4.48290000       4.48947000      -0.67407401      -0.06447842       0.64762798
Cr       2.17541000       1.47899000       4.57019000      -1.65925392       0.09449177      -0.91307283
Cr       0.07103000       2.97009000       2.90002000      -1.14240163       0.14446647       1.12122560
Cr       4.21581000      -0.06124000       8.93986000      -0.31048755       0.95904173      -1.57534605
O        2.17522000      -0.02509000       3.16407000      -0.12624427      -0.27492498      -0.52300388
O        4.18728000      -1.29955000       4.37264000      -0.38161118      -2.28926842       1.28142672
O        4.05787000       1.21675000       4.37486000       1.72222819       2.12320603       1.24714980
O        1.99767000       2.91976000       3.13333000       0.69589759       0.84608649       0.58840644
O        2.24845000      -0.02121000       5.84458000      -0.00014679      -0.28106656       0.43211662
O        0.14792000       1.60007000       4.33272000       0.07211424       0.54280154       1.09057023
O        0.04649000       4.40772000       4.59499000       0.69416079      -0.46487708      -1.32564321
O        1.94475000       3.02150000       5.97374000       0.93411748      -0.22884120      -1.27840812
Zn       1.05342000      -0.02453000       1.51340000      -0.00210786      -0.00612570      -0.27267911
Zn       3.15196000       3.16099000       7.58775000       0.17780889      -1.10051166      -0.52037018
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.22942501 magmom=11.9976049 free_energy=-98.22942501 stress="0.029966597113386118 -0.002184942736370754 0.002714739319956004 -0.002184942736370754 0.027383688758417315 0.012864287265475494 0.002714739319956004 0.012864287265475494 0.030590649578651" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.12481000       4.43579000       4.45219000      -0.53405379       0.14262128       0.92862009
Cr       2.11556000       1.46750000       4.51213000      -0.02490671      -0.12340018       0.06706462
Cr       4.22388000       0.00818000       5.89679000      -0.11873541       0.01795057       1.39882519
Cr       0.01340000       2.96741000       5.92694000      -0.41647619       1.26946641       1.19493632
O        2.15692000      -0.08303000       3.18243000       0.51599756       0.64271172      -0.84776072
O        4.17348000      -1.35811000       4.44919000      -0.29876185      -0.29160932      -0.14862810
O        4.10602000       1.38508000       4.46724000       0.12318824      -0.38515657      -0.15098647
O        1.94749000       2.89778000       3.11629000       0.69513337       0.74352301       0.04539676
O        2.21784000      -0.09697000       5.83913000      -0.00606835       0.66559837       0.02726494
O        0.13535000       1.68801000       4.48466000      -0.46929648      -0.65976706      -0.41969880
O        0.05026000       4.39952000       4.54737000       0.48263054      -0.51469954      -0.87275486
O        2.03028000       3.04037000       5.88983000       0.05951766      -0.66154182      -0.32630183
Zn       1.05397000       0.00979000       1.51854000       0.21236508      -0.22342346      -0.15318300
Zn       3.22177000       3.10731000       7.62595000      -0.22053366      -0.62227342      -0.74279413
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.82663925 magmom=12.0005425 free_energy=-97.82663925 stress="0.015487082496317002 -0.0016301064664742862 -0.0002614580967926205 -0.0016301064664742862 0.010701201426493816 -0.015787762848124567 -0.0002614580967926205 -0.015787762848124567 0.014679341918156643" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.11516000       4.41657000       4.46680000       0.86507743       1.10513077      -0.35696409
Cr       2.05094000       1.45230000       4.45050000       1.01679141       0.29904880       0.10522994
Cr       4.14307000       0.02984000       5.96587000       1.32201234      -1.21037999      -0.47389604
Cr       0.02830000       3.06832000       5.96017000      -0.06197410      -0.79692035       1.29226401
O        2.25895000      -0.03322000       3.10763000      -0.14840005       0.28209294      -0.09589233
O        4.07244000      -1.43575000       4.54496000       0.81619469       1.08781058      -0.58409577
O        4.15390000       1.42896000       4.55617000      -0.56061294      -0.92599724      -1.07040206
O        1.99318000       2.99932000       3.15205000       0.06501755      -0.86715057      -1.24855122
O        2.20599000      -0.04761000       5.79996000      -0.89352154       0.27057479       0.46004291
O        0.07899000       1.70602000       4.56788000      -0.39087579      -0.96388430      -0.87828193
O        0.15929000       4.28197000       4.37696000      -1.30488224       1.89121408       1.51432808
O        2.07500000       2.94024000       5.71907000      -0.42512342       0.15093408       2.06763978
Zn       1.06763000       0.03292000       1.51404000       0.12955758      -0.05698010      -0.08372177
Zn       3.27551000       3.02208000       7.62353000      -0.42926093      -0.26549348      -0.64769953
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.76508535 magmom=11.9995756 free_energy=-97.76508535 stress="0.017548124922682682 0.0077947914405118255 0.003947059729808286 0.0077947914405118255 0.01281859156685555 -0.017986485881694377 0.003947059729808286 -0.017986485881694377 0.02201989956162516" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.14663000       4.44963000       4.46634000      -0.59855049       0.24505304      -0.18730217
Cr       2.04175000       1.46488000       4.40825000       0.05180420       0.78364873       0.77030184
Cr       4.13469000      -0.00344000       6.02035000       0.54515510       0.10689342      -0.06019148
Cr       0.03689000       3.11219000       0.05872000       0.47693470      -2.47395882      -2.03378623
O        2.33981000       0.07363000       3.05126000      -1.72986000      -0.89763611       0.01837899
O        4.08078000      -1.28407000       4.52344000       0.76441261      -1.10803300      -0.16940765
O        4.07021000       1.27180000       4.48266000       0.58052804       2.61839432       1.29268966
O        2.01636000       2.98015000       3.06281000      -0.65896376       0.15710604       0.76022386
O        2.10639000       0.04965000       5.79504000       0.28995783      -0.91175578       0.27531368
O        0.01719000       1.60604000       4.47388000       0.59049926       0.86347766       0.00338804
O        0.10149000       4.39141000       4.45916000       0.96238010      -1.20471591       0.18569625
O        2.00879000       2.89350000       5.84125000       0.33610765       0.98900396      -0.20554751
Zn       1.08718000       0.05122000       1.50540000      -0.39750239      -0.09001311      -0.02780012
Zn       3.30090000       2.92429000       7.58131000      -1.21290285       0.92253558      -0.62195715
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.74205815 magmom=11.9989472 free_energy=-97.74205815 stress="0.013299595015536007 0.005650005069653305 -0.001493251330059603 0.005650005069653305 0.01707538329097556 0.03126737565611593 -0.001493251330059603 0.03126737565611593 0.018539981107181566" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.15796000      -1.48781000       4.45496000      -0.52542322      -0.21074705       0.40749044
Cr       2.04790000       1.52538000       4.41819000       0.81482854      -0.42240166       1.17279215
Cr       4.16760000      -0.03622000       6.05562000      -0.23898954       2.04818156      -1.56406647
Cr       0.05747000       3.02716000       0.07591000      -1.09606185       0.44965907      -0.34738202
O        2.16730000       0.03686000       3.08319000       0.85738185      -0.32350314       0.58218551
O        4.19273000      -1.26589000       4.47605000      -0.69984321      -1.05339073       0.67756186
O        4.05447000       1.45914000       4.53693000       0.31554272      -0.57806847      -0.02887992
O        1.90812000       2.97864000       3.13158000       1.24082107       0.58540813      -0.68048256
O        2.09663000       0.00243000       5.78615000       0.86091763       0.18134977       0.21727394
O        0.09411000       1.64896000       4.37011000      -0.79975057      -1.37860529       1.98312386
O        0.20159000       4.29413000       4.63924000      -1.14641499       0.96514341      -1.54603533
O        1.96571000       3.05150000       5.92920000       1.48345060      -0.52058322      -0.53784637
Zn       1.08455000       0.06470000       1.49053000      -0.53291850      -0.43492889      -0.33549881
Zn       3.26186000       2.85566000       7.49225000      -0.53354055       0.69248650      -0.00023627
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.61435207 magmom=12.0037412 free_energy=-97.61435207 stress="0.00989118448881563 0.006066702705439953 -0.005202698236751103 0.006066702705439953 0.013981232430426439 0.016104310932409282 -0.005202698236751103 0.016104310932409282 0.0127709288691176" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.13000000      -1.44183000       4.47119000      -0.07207844      -1.58413112       1.05667165
Cr       2.10347000       1.57644000       4.49750000       0.14909233      -0.60633960       0.21460659
Cr       4.21121000       0.02075000       6.02231000       0.79750772      -0.21915628       0.15446117
Cr       0.03984000       2.93482000       0.05865000      -0.46052848       1.04970904      -0.14346782
O        2.11749000      -0.03911000       3.24893000       1.05436270       1.71515448      -1.98934406
O        4.16320000      -1.36476000       4.52955000       0.00924026       0.69009268      -0.09655921
O        4.06691000       1.55739000       4.61803000       0.49494812      -1.79553085      -0.61910482
O        1.95939000       3.05647000       3.16953000       0.69807217      -0.58840990      -0.92567095
O        2.28604000      -0.02073000       5.80329000      -1.18112158       1.00562778       1.24877245
O        0.10246000       1.58600000       4.55589000      -0.21999924       0.28407287      -0.05275967
O        0.16544000       4.24881000       4.57218000      -1.28686841       1.12593983      -0.10023676
O        2.08535000       3.13699000       5.87224000      -1.03227357      -1.27641522      -0.04962169
Zn       1.06021000       0.05724000       1.45799000       0.55097878      -0.41921207       0.14174025
Zn       3.17860000       2.82503000       7.38695000       0.49866763       0.61859836       1.16051288
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.48104631 magmom=11.9987103 free_energy=-97.48104631 stress="0.020397010501677644 0.010791076698751938 -0.0023578329448558136 0.010791076698751938 0.006775617125519848 -0.018802279685593077 -0.0023578329448558136 -0.018802279685593077 0.005979751954697853" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.09365000      -1.45704000       4.52809000       0.04811570       0.85890624      -0.60412419
Cr       2.17033000       1.57773000       4.57220000      -0.59485026      -1.63843185      -1.70309977
Cr       0.04965000       3.06725000       2.99771000       0.09298562      -1.62625871       1.20667151
Cr       4.22970000      -0.08770000       3.03233000      -0.45947249       1.94070548       0.37185477
O        2.28279000       0.09705000       3.19568000      -1.08995095      -0.70085262      -0.11377758
O        4.08956000      -1.31918000       4.57007000       0.58376716      -0.84899464      -0.00987932
O        4.14153000       1.32635000       4.57429000       0.88067637       1.41159638      -0.95290458
O        2.10357000       3.04335000       3.11672000      -0.77174136       0.01302867       0.50746323
O        2.30906000       0.09638000       5.96641000      -0.72967578      -0.59210262      -0.80070226
O        0.10152000       1.58129000       4.73006000       0.34003105      -0.66797254      -2.30867543
O        4.22450000       1.35439000       7.45064000       2.01895322      -0.69846487       0.91889063
O        2.01576000       3.01532000       5.77835000      -0.21084204       1.01134721       1.39330059
Zn       1.05616000       0.02930000       1.43553000      -0.13307222      -0.09516267       0.90564065
Zn       3.11576000       2.83727000       7.34176000       0.02507597       1.63265655       1.18934176
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.98672919 magmom=11.9997693 free_energy=-97.98672919 stress="0.008105942054949753 0.0013707546480758136 -0.002679264236084402 0.0013707546480758136 0.03225545240086929 -0.010047140940030874 -0.002679264236084402 -0.010047140940030874 0.0225520890898772" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.07743000      -1.44110000       4.55296000       1.04494617       0.07764822      -0.16091666
Cr       2.19123000       1.50499000       4.55003000      -0.62487233       0.78814946      -0.56345232
Cr       0.11576000       3.02763000       3.02502000      -1.13896267      -1.21145921      -0.24375369
Cr       4.17025000      -0.02881000       3.01160000       1.33391452      -0.58585737      -0.64182467
O        2.26534000       0.10831000       3.14150000      -1.20648294      -0.82571426       0.14762890
O        4.09046000      -1.34829000       4.57209000       0.33512872      -0.22250597      -0.28265308
O        0.05915000       4.29407000       1.44778000      -0.96092714       0.83015733       0.95836256
O        2.06589000       3.02131000       3.19283000       0.54485408       0.02683464      -0.43164256
O        2.23674000       0.10247000       5.91346000       0.60207640      -0.67249226      -0.21038215
O        0.17440000       1.56906000       4.53025000      -0.64481999       0.21417439      -0.35879949
O        0.15559000       4.31823000       4.49425000      -1.29975188       0.98010271       0.13523343
O        1.90016000       3.03024000       5.84960000       1.25422317      -0.22295577       0.23279074
Zn       1.04800000       0.00167000       1.46094000      -0.06108547       0.39679765       0.43317034
Zn       3.07601000       2.91794000       7.36865000       0.82175936       0.42712043       0.98623865
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.82714126 magmom=11.9986709 free_energy=-97.82714126 stress="0.027038958206972732 -0.0005795236292590396 -0.005455464264380309 -0.0005795236292590396 0.01158745530235614 0.018856975153534836 -0.005455464264380309 0.018856975153534836 0.010077279402528153" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.11894000      -1.43535000       4.56120000       0.00722242      -1.82609352      -0.61769421
Cr       2.16618000       1.46763000       4.48692000       0.04204661       0.98989712       0.38528965
Cr       0.11503000       2.93400000       3.03056000      -1.15751558       2.13884000      -2.06776263
Cr       4.18668000       0.01327000       2.96964000       0.68796187      -0.53618378       0.33943312
O        2.11170000      -0.02962000       3.16814000       1.23845418       0.37535222      -0.55778169
O        4.13381000      -1.37348000       4.50675000       0.34821364       0.19062886      -0.44692993
O        4.22907000       1.35272000       4.46474000      -0.79339404      -0.48914684       0.15292841
O        2.06121000       3.01027000       3.22856000       0.65221908       0.02624128      -0.87053722
O        2.29196000       0.00241000       5.77751000      -0.23733419       0.65060680       2.05932274
O        0.16936000       1.60066000       4.30021000      -0.64163551      -1.03148736       2.68526698
O        0.15362000       4.37493000       4.55501000      -1.09010906       0.06834536      -0.52708578
O        1.95981000       3.03351000       5.91304000      -0.00199392      -0.54845199      -0.78387997
Zn       1.03662000      -0.00416000       1.50751000       0.14904087       0.18104891      -0.46558309
Zn       3.08064000       3.02081000       7.44998000       0.79682364      -0.18959706       0.71501361
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.97208846 magmom=11.9980506 free_energy=-97.97208846 stress="0.022870907779008333 -0.004747695442092923 0.0032534620542629253 -0.004747695442092923 0.023115814866595263 0.014524817306583932 0.0032534620542629253 0.014524817306583932 0.02105174192540558" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.16578000      -1.51784000       4.53823000      -0.79147886       0.13190976      -0.42238932
Cr       2.12673000       1.48157000       4.44885000      -0.88209311      -0.88267196       0.89478380
Cr       0.04295000       2.93389000       2.94331000      -0.32766903       1.09807009       1.06588058
Cr       0.01364000       3.02556000       5.94126000      -0.76176011      -0.44537455      -0.07175491
O        2.20568000      -0.10206000       3.16382000      -0.09200872       0.68540930      -0.51309245
O        4.20280000      -1.32604000       4.38973000      -0.12377467      -0.90669181       0.86235013
O        4.00932000       1.29485000       4.50334000       2.39500157       0.89514688      -0.36166002
O        2.10003000       2.99508000       3.15383000      -1.09840576       0.02409332       0.27451366
O        2.31430000      -0.03342000       5.91456000      -0.96967920      -0.25310937      -0.40263160
O        0.09396000       1.59925000       4.47534000       0.53462872       0.77331460      -0.31360070
O        4.22643000       1.38778000       7.51927000       1.29713791      -0.38246585      -0.56333857
O        2.01077000       2.94693000       5.79520000       0.29338539       0.51930370       0.77852279
Zn       1.03394000      -0.00031000       1.53278000       0.22027604      -0.34682782      -0.21614728
Zn       3.12749000       3.11164000       7.56211000       0.30643984      -0.91010629      -1.01143610
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.91472778 magmom=11.9992609 free_energy=-97.91472778 stress="0.01950888255652669 -0.0037907952726006977 0.003374118745597914 -0.0037907952726006977 0.01354602569294962 -0.015167661838596715 0.003374118745597914 -0.015167661838596715 0.016656178353591913" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.16649000       4.40115000       4.48089000      -0.47306683       1.44104426      -0.18775443
Cr       2.06775000       1.45377000       4.46700000       1.03833707      -0.50808795       0.42158994
Cr       4.18242000       0.01235000       5.90326000       0.51403950      -0.35044525       1.35395060
Cr       0.04490000       3.02022000       5.92983000      -0.23314155       0.69173319       1.43554386
O        2.31506000      -0.04247000       3.12238000      -1.16643147      -0.04935426       0.03723787
O        4.19440000      -1.36946000       4.43829000      -0.35809095      -0.14249258       0.24502410
O        4.11995000       1.34704000       4.46763000      -0.10611967       0.29716318      -0.19436276
O        1.93336000       2.96731000       3.14961000       0.89271729      -0.24154524      -0.88858034
O        2.21102000      -0.09836000       5.93126000      -0.12231243       0.24464216      -1.32869491
O        0.12078000       1.70956000       4.59740000      -0.52163556      -1.65358800      -1.95935993
O        0.07837000       4.29691000       4.40403000       0.16265615       1.33885426       0.52049417
O        2.06688000       2.95168000       5.77064000       0.20790063       0.11692484       1.23933695
Zn       1.04271000      -0.01387000       1.54608000       0.28052519      -0.09807035       0.05238130
Zn       3.19147000       3.15115000       7.62725000      -0.11537738      -1.08677825      -0.74680641
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.55522041 magmom=11.9973082 free_energy=-97.55522041 stress="0.010576560455325302 -0.007957402844658961 0.0011917826694079296 -0.007957402844658961 0.02289771669597939 -0.008742543848259355 0.0011917826694079296 -0.008742543848259355 0.03140321967429373" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.13990000       4.39583000       4.40809000       0.41862789       0.09241757       0.20367228
Cr       2.05538000       1.40422000       4.50629000       0.56455042       1.99943437      -1.19100103
Cr       4.11221000       0.07993000       5.94573000       1.48686350      -1.54325445       0.03725717
Cr       0.05449000       3.03560000       5.97993000       0.29559613      -0.49370325      -0.19001010
O        2.26225000       0.02610000       3.11210000       0.10300227      -0.62121685      -0.53609320
O        4.08300000      -1.39952000       4.54814000       0.93567451       0.35078259      -0.98617421
O        4.21694000       1.37882000       4.41324000      -1.21651713      -0.34671621       0.49690112
O        1.88365000       2.90061000       3.07181000       1.07107854       0.26569290       0.16325989
O        2.11401000      -0.10567000       5.67489000       0.22690176       0.60267864       2.19234550
O        0.11411000       1.65625000       4.42324000      -0.43314206       0.58438174       0.79255902
O        0.22446000       4.37671000       4.39824000      -2.02626282       0.21730796       0.79565257
O        2.10668000       2.99890000       5.90664000      -0.76572482      -0.58496360      -0.72969013
Zn       1.06985000      -0.02879000       1.55888000       0.00953887       0.62062306      -0.42297386
Zn       3.25200000       3.12661000       7.64895000      -0.67018704      -1.14346448      -0.62570501
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.78373896 magmom=11.9997086 free_energy=-97.78373896 stress="0.015552102937039687 0.0023019511158254447 0.0014530347215012864 0.0023019511158254447 0.01718840935043059 0.019016636427254003 0.0014530347215012864 0.019016636427254003 0.019594319809962367" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.11844000       4.42101000       4.35002000      -0.18271232       0.92622498       1.66791541
Cr       2.07128000       1.46442000       4.47003000      -0.28358179       0.51586878      -0.67711777
Cr       4.13135000       0.05610000       6.00782000       0.28372972      -0.41278862      -0.78194024
Cr       0.07327000       3.03262000       6.03633000      -1.49989289      -0.53951113      -1.18014202
O        2.23128000      -0.01381000       3.07664000       0.11495773      -0.21204853       0.22280242
O        4.08305000      -1.32319000       4.47911000       0.65100437      -0.80250329       0.10144593
O        4.05969000       1.30093000       4.46605000       0.79237989       1.52662236       0.67200324
O        2.02260000       2.90558000       3.06663000      -0.84052118       0.72607223       0.51188835
O        2.10908000       0.00299000       5.72933000       0.24174245      -0.65021001       1.25040858
O        0.06983000       1.69974000       4.35402000      -0.08689890      -0.53215532       1.51989289
O        0.08111000       4.44792000       4.56127000       0.70863260      -1.51696121      -0.92869407
O        1.96595000       2.95567000       5.86594000       1.34504708       0.24405774      -0.46681898
Zn       1.10133000      -0.01415000       1.54608000      -0.70607847       0.17939647      -0.89108112
Zn       3.28839000       3.03025000       7.63015000      -0.53780828       0.54793555      -1.02056261
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.30460879 magmom=11.9989741 free_energy=-97.30460879 stress="0.018867263189064756 0.005065903923842851 0.0025711779503704516 0.005065903923842851 -0.005693337320978588 0.023328441230990656 0.0025711779503704516 0.023328441230990656 -0.0051776219627133885" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.09487000       4.50448000       4.38893000       0.27688038       0.07941183       2.77065654
Cr       2.07492000       1.56991000       4.38946000      -0.03922345      -2.04141174       1.69636577
Cr       4.17491000      -0.01540000       6.03727000      -0.38363573       0.35866919      -0.68535716
Cr       0.02441000       3.00382000       0.05105000      -0.42065589       0.03164977      -0.05132545
O        2.23413000      -0.09322000       3.11868000      -0.45355323       1.53321375      -0.27056314
O        4.17147000      -1.32832000       4.41769000      -0.47277505      -0.65052071       1.47771065
O        3.99051000       1.39974000       4.61839000       1.63286120       0.04426665      -0.93084395
O        2.03166000       3.05800000       3.16856000      -0.29684310      -0.57453946      -2.12220038
O        2.22303000       0.03669000       5.98951000      -0.09510261      -0.46121688      -2.29485900
O        0.03902000       1.70393000       4.53509000       0.11168901      -1.45041073      -0.49523480
O        0.01419000       4.24340000       4.58093000       0.58741658       1.75022474      -1.04414954
O        1.95885000       2.95558000       5.69540000       1.08612083       1.03375982       1.90287983
Zn       1.09985000       0.01439000       1.49326000      -0.86991536      -0.25259086       0.52849718
Zn       3.30007000       2.93122000       7.55620000      -0.66326358       0.59949465      -0.48157654
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.97690352 magmom=11.9989975 free_energy=-97.97690352 stress="0.021205872791375088 0.0036395983216184506 -0.0007888084394646537 0.0036395983216184506 0.0245840555458441 -0.01671394875093661 -0.0007888084394646537 -0.01671394875093661 0.034761410094843896" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.09202000      -1.42684000       4.53708000       0.16692299      -1.36793715      -1.11565286
Cr       2.09011000       1.57659000       4.41586000       0.87804594       0.11978307       1.32348155
Cr       4.19440000      -0.05037000       6.02008000       1.27057830       0.64859483      -0.16905003
Cr       4.20274000      -0.02004000       3.04315000       1.04055273       0.34358874       0.08336369
O        2.20173000       0.05034000       3.17747000       0.00392561      -0.07446822      -0.67460517
O        4.13187000      -1.37000000       4.56333000      -0.08741768       0.20428267      -0.73861815
O        4.14064000       1.44221000       4.57595000      -0.42114675      -0.94294517      -0.86172755
O        1.96147000       3.09139000       3.05375000       0.44386721      -0.74619469       0.59670786
O        2.29349000      -0.00679000       5.84446000      -1.72817387       0.78291593       0.57320244
O        0.07309000       1.55235000       4.62260000       0.38532279       0.78972635      -0.73733883
O        0.10187000       4.26016000       4.45951000      -0.30790507       0.65855981       1.06213053
O        2.09920000       3.07217000       5.80427000      -0.93068239      -0.72138611       0.53193284
Zn       1.06610000       0.02664000       1.46436000       0.18714785      -0.15707265       0.16121395
Zn       3.27403000       2.88308000       7.47147000      -0.90103767       0.46255257      -0.03504026
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.03573988 magmom=11.9981787 free_energy=-98.03573988 stress="0.010322691378271298 0.006189725908650583 -0.0032142867291550985 0.006189725908650583 0.021005235929104877 -0.013201507920792648 -0.0032142867291550985 -0.013201507920792648 0.024068589217551516" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.09501000      -1.45399000       4.59859000      -0.14744955      -0.19673191      -1.83748190
Cr       2.14431000       1.57630000       4.50212000       0.08234511      -0.29321025      -0.27598894
Cr       0.01919000       2.96699000       3.00050000      -0.33559476       0.62610048       0.47203581
Cr       4.20424000      -0.02703000       3.03401000       0.38771633       0.02600227      -0.82475096
O        2.21322000       0.14897000       3.14686000      -0.27983239      -1.29243855      -0.42725988
O        4.06083000      -1.33612000       4.56326000       0.66758763      -0.73872160      -0.51701592
O        4.17694000       1.30483000       4.42302000      -0.02090280       1.18146974       1.23858222
O        1.96091000       2.97618000       3.09230000       0.99062576       0.60854717       0.33613334
O        2.14983000       0.06591000       5.78808000       0.64844281       0.05374568       1.46273962
O        0.17621000       1.60678000       4.55334000      -1.05771240       0.15288942      -0.39260289
O        0.15474000       4.34439000       4.51009000      -0.70326831      -0.38409732      -0.00623936
O        2.03018000       3.06561000       5.91976000      -0.29405181      -0.43721659      -0.52992627
Zn       1.04413000       0.02636000       1.45481000       0.02535159      -0.11908909       0.36858548
Zn       3.21771000       2.87432000       7.41333000       0.03674279       0.81275056       0.93318966
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.02172647 magmom=11.9999514 free_energy=-98.02172647 stress="0.016677135056844292 0.003188942269953263 0.0010976457196846896 0.003188942269953263 0.019247734026103698 0.022979338496161888 0.0010976457196846896 0.022979338496161888 0.01850054064276607" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.09214000       4.50168000       4.54964000       0.40784999       1.07430479      -0.40998107
Cr       2.18881000       1.54418000       4.56431000      -1.14701691      -1.02102650      -1.19042750
Cr       0.07713000       3.02144000       3.00051000      -0.87400223      -0.23581029      -0.30412531
Cr       4.21819000      -0.02638000       2.98659000      -1.16807032      -0.15930233       0.17825850
O        2.22203000       0.00940000       3.10397000      -0.32999685      -0.08802992       0.80932673
O        4.07835000      -1.36202000       4.47232000       0.36192498       0.00675053       0.67370575
O        4.16050000       1.31700000       4.48945000       0.33603745       0.67478223       0.25168988
O        2.08824000       2.96830000       3.22601000       0.04602658       0.79273133      -1.14695477
O        2.16218000       0.13174000       5.92274000       1.10389497      -1.11463412      -0.73218810
O        0.13410000       1.72756000       4.41732000      -0.40613014      -1.66984146       0.75780906
O        0.11236000       4.33013000       4.56157000      -0.23518811       0.74530498      -0.83048976
O        1.90656000       2.98861000       5.87601000       1.77671665       0.40565841       0.64563233
Zn       1.02414000       0.01923000       1.46976000      -0.08141407      -0.07251501       0.59055057
Zn       3.16176000       2.91077000       7.40679000       0.20936801       0.66162737       0.70719366
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.57235085 magmom=11.9985223 free_energy=-97.57235085 stress="0.035742466814555084 -0.001373443883422319 -0.0022884679581513467 -0.001373443883422319 0.007261193484517984 0.017686640706222945 -0.0022884679581513467 0.017686640706222945 0.010990727408821769" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.12121000      -1.48366000       4.47198000       0.54385049      -1.20202856       2.89709007
Cr       2.17141000       1.44750000       4.56380000      -0.71960977       0.82506828      -0.48234619
Cr       0.09463000       3.06054000       2.99424000       0.18072472      -1.20984159       0.02296614
Cr       4.17976000      -0.03833000       8.92437000       0.85491236       0.04013573       0.54532322
O        2.20863000      -0.15711000       3.21669000      -0.06038331       2.84061170      -1.87545300
O        4.15756000      -1.33492000       4.47889000       0.44220843       0.10204461      -0.07127860
O        4.14442000       1.44320000       4.64195000       0.02394274      -0.67440086      -1.58327017
O        2.19701000       3.09131000       3.21256000      -1.16304388      -1.67130584      -0.80325734
O        2.41021000      -0.00983000       5.90813000      -2.20893846       0.10546823       0.10728686
O        0.02322000       1.62570000       4.40051000       1.30535525       0.22037731       0.78010102
O        0.05390000       4.37206000       4.47473000       0.52440065      -0.04260624       0.55178507
O        2.01230000       2.95755000       5.84313000      -0.77687470       0.18170233      -0.13776902
Zn       1.00234000       0.00878000       1.51915000       0.74252705       0.42671848      -0.17818075
Zn       3.10702000       2.99865000       7.44501000       0.31092843       0.05805642       0.22700271
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.79634949 magmom=11.9992977 free_energy=-97.79634949 stress="0.015751757891335722 -0.00048502418516878663 0.0020683168740443527 -0.00048502418516878663 0.019791661673459367 -0.025200571014348937 0.0020683168740443527 -0.025200571014348937 0.009563722863680924" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.19920000      -1.52526000       4.50431000      -0.48370025      -0.46981453      -0.56750730
Cr       2.10643000       1.38283000       4.53177000       0.76249278       1.58269330       0.28037425
Cr       0.09875000       3.03617000       2.98281000      -0.79182409      -0.23616430      -0.17628279
Cr       4.18084000      -0.04870000       8.88935000       1.43752727       1.85585521       1.21872434
O        2.21948000       0.07219000       3.14047000      -0.06630348      -1.52896605      -0.55015733
O        0.04834000       1.75137000       1.47437000      -0.72334898      -1.27604611      -0.24556572
O        4.09089000       1.40117000       4.52917000       0.70847896      -0.30498178      -0.51834451
O        2.04147000       2.98175000       3.11940000       0.37941830       0.00796395       0.54458450
O        2.34821000      -0.15315000       5.84408000      -0.96948883       1.08136126       0.99757104
O        0.16304000       1.57575000       4.56046000      -0.99116616      -0.16588232      -1.08950268
O        0.13626000       4.36432000       4.44651000      -0.08463135       0.20911638       0.32573207
O        2.01653000       2.95745000       5.75920000       0.12374176       0.15872973       1.12637058
Zn       1.01317000       0.01658000       1.57397000       0.12390326      -0.12318126      -0.59862290
Zn       3.05803000       3.11149000       7.50145000       0.57490080      -0.79068348      -0.74737356
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.38883713 magmom=12.0070756 free_energy=-97.38883713 stress="-0.0031649170410863107 0.002548751278096293 -0.005645253614725571 0.002548751278096293 0.012142240816300394 -0.01329413053060573 -0.005645253614725571 -0.01329413053060573 0.010252883618909438" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.24608000       4.39752000       4.53899000      -1.35128237       1.07099775      -1.29403698
Cr       2.08917000       1.39676000       4.50751000       0.74437136      -0.00445139      -0.14058635
Cr       0.05114000       2.99625000       2.95711000      -1.37572683      -0.04549728       0.36367414
Cr       0.02099000       3.02369000       5.91770000       0.00645955      -0.34339498      -0.12074420
O        2.27753000       0.12524000       3.00799000      -0.02631392      -1.54717304       1.15489568
O        0.00688000       1.67554000       1.43034000      -0.81882690      -0.46304505       0.48199645
O        4.11959000       1.26505000       4.35935000       0.33909983       1.54446153       1.94765455
O        1.93445000       2.86018000       3.13521000       1.85795929       0.95363894      -0.20430205
O        2.10787000      -0.11231000       5.85547000       1.51665668       0.30375166      -0.19629773
O        0.16739000       1.58702000       4.56154000      -1.28992329       0.07630248      -1.02505387
O        0.24052000       4.32999000       4.46432000      -0.80212618       0.49391910      -0.59204952
O        2.01990000       2.97995000       5.82004000       0.85829807      -0.56714982       0.79660663
Zn       1.03220000       0.01946000       1.59549000      -0.25901748      -0.54143264      -1.07231702
Zn       3.03631000       3.18624000       7.52849000       0.60037218      -0.93092727      -0.09943972
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.70606528 magmom=11.9993225 free_energy=-97.70606528 stress="0.01603864983198237 -0.006600049403242423 0.0011214170252358735 -0.006600049403242423 0.01870962634883057 0.017027381591910945 0.0011214170252358735 0.017027381591910945 0.015197417066192157" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.19580000       4.38313000       4.50993000      -1.33984313       0.93173923      -0.70842746
Cr       2.12007000       1.41732000       4.47528000      -0.06048530       0.21236079      -0.17084402
Cr       4.18631000      -0.03419000       5.95025000       0.91417071       0.37270243       0.34529969
Cr       0.09649000       3.08997000       5.95098000      -1.03254229      -1.62577612       0.06907955
O        2.34885000      -0.10035000       3.12034000      -0.89630322       0.68235671      -0.23603909
O        4.06295000      -1.43930000       4.47341000       2.24986805       0.51958661       0.06447996
O        4.18914000       1.32663000       4.51185000      -0.30984764       0.23049386      -0.40484746
O        2.08747000       2.90928000       3.17235000      -0.70456311      -0.07328355      -0.18573129
O        2.17094000      -0.01063000       5.79700000       0.16489503      -0.52660215       0.75970660
O        0.00932000       1.67099000       4.38042000       1.38373913      -0.09081180       1.16937549
O        0.20567000       4.31891000       4.41113000      -0.68723246       0.43805939       0.48606171
O        2.10445000       2.93429000       5.91894000      -0.84758187      -0.15842066      -1.18306554
Zn       1.04130000      -0.00212000       1.56394000       0.37878348       0.05661885      -0.12006698
Zn       3.04986000       3.20154000       7.54897000       0.78694262      -0.96902360       0.11501885
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.69914869 magmom=11.9995321 free_energy=-97.69914869 stress="0.018720269725958045 -0.002907472515529544 0.003810648308518871 -0.002907472515529544 0.006655303267798128 0.017900775212709934 0.003810648308518871 0.017900775212709934 0.004694397760119906" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.09099000       4.42506000       4.44687000       0.99100968       0.24043430       1.37400367
Cr       2.14870000       1.44190000       4.44085000      -0.18789552       0.01781592       0.56549894
Cr       4.15131000      -0.03367000       5.96933000       2.30148770       0.56442840       0.44093118
Cr       0.09622000       3.05769000       5.97978000      -1.37767129      -1.29189583       0.64778443
O        2.29201000      -0.15585000       3.20688000      -0.23594955       1.63937079      -1.76994000
O        4.17297000      -1.41812000       4.54010000      -0.10022970       0.37312416      -0.61683219
O        4.16428000       1.38085000       4.59439000       0.04414211      -0.40872985      -1.33710656
O        2.09629000       2.96342000       3.19780000      -0.67795260      -0.24853575      -1.25325210
O        2.28226000      -0.00716000       5.81749000      -2.04569398      -0.51135492       0.46891732
O        0.12168000       1.73322000       4.43187000      -0.37483469      -1.58451604       0.92930925
O        0.07139000       4.33750000       4.46673000      -0.01241826       0.69591414       0.24969271
O        2.02181000       2.89044000       5.78728000       0.64883137       0.95254619       1.04149965
Zn       1.06756000      -0.02018000       1.52462000       0.41942735       0.21285793       0.07235801
Zn       3.10148000       3.16396000       7.56484000       0.60774738      -0.65145942      -0.81286430
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.9287343 magmom=12.0005136 free_energy=-97.9287343 stress="0.023571466378745954 -0.0041872934187806125 0.0010442112487976708 -0.0041872934187806125 0.026519960807307272 -0.015595978336972124 0.0010442112487976708 -0.015595978336972124 0.022194395404574366" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.03246000       4.49523000       4.43804000       0.61349467       0.33186510       0.74428480
Cr       2.16227000       1.47744000       4.44339000      -0.82958161       0.32106776       0.83089342
Cr       4.22120000       0.00016000       6.01206000      -0.71038540      -0.23212786       0.30746536
Cr       0.01909000       2.95203000       0.03677000       0.11211162       0.66800033      -0.83220074
O        2.19925000       0.04527000       3.07575000       0.34861366      -0.94496131       0.79023172
O        0.02616000       1.71065000       1.52081000      -1.15445379      -1.28358763       0.21937433
O        4.10857000       1.30609000       4.44352000       0.68786217       0.78986983       0.96393308
O        1.94456000       2.99279000       3.09716000       0.49535887       0.30087356       0.22905014
O        2.16493000      -0.09230000       5.87188000       0.94221339       0.49718540      -0.93431651
O        0.20286000       1.56607000       4.64469000      -0.92525318       0.52220484      -1.38687696
O        4.23687000       1.39871000       7.57559000       0.73234347      -0.66963999      -0.93560233
O        1.99809000       3.01441000       5.77418000       0.81673249       0.00612489       0.68714052
Zn       1.11005000      -0.02654000       1.48831000      -0.78751797       0.17178685      -0.13838730
Zn       3.18402000       3.09018000       7.54015000      -0.34153839      -0.47866177      -0.54498952
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.03444722 magmom=11.9992143 free_energy=-98.03444722 stress="0.012440328245488777 -0.0029516505475149675 0.0009159117359154016 -0.0029516505475149675 0.022661934956877888 -0.016678073093250822 0.0009159117359154016 -0.016678073093250822 0.022961556305590554" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.02349000       4.56040000       4.47958000       1.35740877      -1.24056031      -0.39190890
Cr       2.13253000       1.52804000       4.48922000       0.25178794       0.55135897       0.11741537
Cr       0.00701000       3.00964000       3.04992000      -1.34724182      -0.79922308      -1.31150291
Cr       4.20280000      -0.09948000       3.04163000       1.04480729       1.60643102      -0.22992226
O        2.20398000       0.08031000       3.12055000      -0.25952658      -0.62141434      -0.28335103
O        4.11966000      -1.33459000       4.52663000       0.05579675      -0.90095109       0.11104963
O        4.12924000       1.32003000       4.46253000       0.23069406       0.55861701       0.48424141
O        1.89933000       3.05334000       3.09558000       1.73752991      -0.30613641       0.29377113
O        2.20762000      -0.05395000       5.76317000      -0.11921725       1.43957455       1.59633492
O        0.14552000       1.56631000       4.59711000      -0.21388575       0.55804915      -0.68460063
O        0.09123000       4.30873000       4.51641000      -0.92844067       0.53061980       0.28282749
O        2.07206000       3.11677000       5.85353000      -0.56039052      -1.18965545       0.00901950
Zn       1.11398000      -0.02358000       1.45047000      -0.56722117       0.09939532       0.01056051
Zn       3.23821000       3.00038000       7.49121000      -0.68210098      -0.28610513      -0.00393424
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.90004505 magmom=11.9975344 free_energy=-97.90004505 stress="0.01662883971349983 0.0033308045572000397 -0.0010168167971309845 0.0033308045572000397 0.01891477004880285 0.017697652500909593 -0.0010168167971309845 0.017697652500909593 0.021074499216659645" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.08239000      -1.43769000       4.52592000      -0.61807910      -0.77488277       0.02562595
Cr       2.11502000       1.60621000       4.53578000       0.71399155      -0.63611235      -1.09363342
Cr       4.21107000      -0.01362000       6.00269000       1.00263044       0.46975521      -0.72473035
Cr       4.20290000      -0.05811000       3.03087000       0.08752714       0.61000497       0.25282691
O        2.22201000      -0.00130000       3.19372000      -0.37100596       0.64504189      -0.71066342
O        3.97940000      -1.48200000       4.54246000       2.04356301       1.18525135      -0.17535794
O        4.16034000       1.38997000       4.58624000      -0.10870339      -0.39942711      -0.95591110
O        2.09890000       3.05280000       3.19163000      -0.62687304      -0.14892663      -0.80384944
O        2.25545000       0.18282000       5.84773000      -0.87622606      -1.42442104       0.68800723
O        0.07774000       1.71598000       4.43384000      -0.05485749      -1.57024244       1.13668545
O        0.09481000       4.26943000       4.48115000      -0.25791792       0.90210422       0.74126037
O        2.01104000       3.01097000       5.88937000      -0.38294470       0.40097639       0.43933618
Zn       1.08465000      -0.01443000       1.41544000      -0.15185936       0.04734483       0.76083618
Zn       3.25531000       2.89881000       7.44165000      -0.39924511       0.69353348       0.41956740
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.72860481 magmom=11.9995472 free_energy=-97.72860481 stress="0.02034455330132352 0.009336149483027084 0.003878079706903685 0.009336149483027084 0.015465668121924951 0.016950568162977905 0.003878079706903685 0.016950568162977905 0.02244421444125469" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.13028000      -1.49163000       4.55605000      -0.51586885       0.75437040      -0.20106859
Cr       2.13540000       1.63295000       4.52821000      -0.80011201      -2.47833758      -0.05323809
Cr       4.21976000      -0.01835000       5.93238000       0.85994482       0.50654854       2.36964038
Cr       4.19989000       0.02559000       3.02670000      -1.07889629      -0.93683439      -0.42087503
O        2.20887000       0.00025000       3.19665000      -0.37585582       0.28506577       0.06153831
O        4.13404000      -1.35158000       4.51833000      -0.27148752      -0.24174398      -0.03807819
O        4.13390000       1.35502000       4.53646000       0.19752853       0.74510944      -0.29079584
O        2.16591000       3.02964000       3.20746000      -0.96389954       0.42122370      -0.76528483
O        2.22653000       0.18854000       5.98587000       0.55220274      -1.08406677      -1.69270160
O        0.04769000       1.66658000       4.44925000       0.36957716      -0.23598726       0.17288294
O        0.09367000       4.32870000       4.57244000       0.82962245      -0.22194303      -0.83964605
O        1.87437000       2.96138000       5.93949000       1.93912935       0.98647392       0.00015635
Zn       1.04053000      -0.00432000       1.42681000      -0.11649856      -0.08805101       1.26235091
Zn       3.24422000       2.83776000       7.41288000      -0.62538644       1.58817224       0.43511931
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.62639019 magmom=11.999629 free_energy=-97.62639019 stress="0.010886033695393193 0.001743548510029538 -0.0033718526845701435 0.001743548510029538 0.01412961104044591 -0.0121304305640758 -0.0033718526845701435 -0.0121304305640758 0.011628691174320749" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.16020000      -1.51918000       4.56089000       1.15904930       0.64136371      -0.92007337
Cr       2.11367000       1.51047000       4.50344000      -0.71977632       0.47390428       0.76465725
Cr       0.05020000       3.01509000       2.99019000       0.01400589       0.17900251       0.57594362
Cr       4.14856000       0.07786000       2.98724000       1.45870978      -1.30314036      -0.37340498
O        2.15271000       0.05444000       3.22466000       0.02009659      -0.61990317      -1.34142368
O        0.05310000       1.83612000       1.48701000      -0.81169372      -2.33271943      -0.14261355
O        4.09026000       1.39850000       4.40626000       0.46367498       0.77950885       1.12192242
O        2.00130000       3.05314000       3.14818000       1.01257928      -0.62246151      -0.14205597
O        2.31074000      -0.06623000       5.81552000      -0.79894652       1.21214056       1.44913209
O        0.12752000       1.57263000       4.54149000      -0.42276811       0.75168960      -0.30110524
O        0.25737000       4.33818000       4.53872000      -2.19415814       0.68213708      -0.70239119
O        2.00706000       3.08829000       5.93085000      -0.07533356      -1.02278143      -0.68872729
Zn       0.98102000       0.00773000       1.51242000       0.62806925       0.37443910      -0.23813499
Zn       3.19542000       2.85080000       7.40697000       0.26649130       0.80682020       0.93827487
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.63175046 magmom=12.0037675 free_energy=-97.63175046 stress="0.00898275061760282 0.00640374482238856 -0.0037224343574693113 0.00640374482238856 0.011361875172607687 -0.014353745942514757 -0.0037224343574693113 -0.014353745942514757 0.017791400417369017" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.22865000      -1.51154000       4.50789000      -0.19929393      -0.06129935      -1.15094506
Cr       2.05881000       1.39150000       4.51323000       1.49304793       1.70249003       0.25456181
Cr       0.10811000       3.05129000       3.07025000      -2.02004974      -0.83808870      -2.68380114
Cr       4.17117000       0.06246000       8.93354000       1.46127471       0.35034541       0.86890489
O        2.16342000       0.02228000       3.10195000       0.73054064      -0.47646296       0.25691839
O        0.01570000       1.71372000       1.44054000      -0.67244708       0.45460467       0.21071090
O        4.07719000       1.48074000       4.43850000       0.07484552      -1.53881593       0.14941723
O        1.99573000       2.97368000       3.10338000       1.40718781       0.00268190       0.18132885
O        2.30739000      -0.11282000       5.82106000      -0.38582095       1.11899346       1.03998726
O        0.15602000       1.65157000       4.56714000      -1.33823974      -0.25258840      -0.57332321
O        0.15537000       4.41259000       4.40841000       0.10367062      -0.00487966       1.17758395
O        2.13982000       3.05082000       5.76094000      -1.02020568      -1.00586633       0.93748778
Zn       0.94906000       0.03748000       1.59412000       0.51566211      -0.19878738      -0.91011469
Zn       3.14996000       2.91322000       7.44521000      -0.15017222       0.74767324       0.24128305
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.70462335 magmom=11.9988423 free_energy=-97.70462335 stress="0.0213724436840815 0.003263576500941038 -0.002088922517374434 0.003263576500941038 0.018478690311444595 0.009235104543350482 -0.002088922517374434 0.009235104543350482 0.015472463589951793" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.26606000      -1.51813000       4.41859000      -2.83284328      -0.71323326       0.93680041
Cr       2.07824000       1.38031000       4.53468000       0.22779515       0.74921023      -0.98542481
Cr       0.05639000       3.04440000       3.01147000      -0.73131833      -0.44066114      -0.17866493
Cr       0.03040000       3.05194000       5.93616000       0.25320735      -0.06485829       0.04732348
O        2.31648000      -0.07067000       3.07104000      -1.21141771       0.44734908       0.36604672
O        4.10801000      -1.32219000       4.43667000       2.07930259      -0.09376880       0.52688119
O        4.08162000       1.29261000       4.51287000       0.91908047       1.14504195      -0.26421641
O        2.14885000       2.90750000       3.14041000      -1.14630587       0.42726511       0.12896900
O        2.24524000       0.05002000       5.95299000      -0.15091823      -1.02340528      -0.50358988
O        0.03007000       1.72200000       4.47901000       0.55385179      -1.23507239      -0.18284542
O        0.08834000       4.39999000       4.45499000       1.01058768       0.05841253       0.01566805
O        2.05953000       2.89625000       5.71641000       0.04298618       1.32341888       1.47559633
Zn       0.94771000       0.05316000       1.62165000       0.52685513      -0.65151579      -0.65650662
Zn       3.11070000       3.00181000       7.48728000       0.45913707       0.07181717      -0.72603713
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.94135265 magmom=11.9987185 free_energy=-97.94135265 stress="0.022417680756111558 0.0011132990500818574 -0.0033030738879197613 0.0011132990500818574 0.008772286692700691 0.015082258401657486 -0.0033030738879197613 0.015082258401657486 0.015069234350670162" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.17419000       4.43700000       4.39704000       0.19720732       0.82186433       2.10953108
Cr       2.12012000       1.42804000       4.51520000      -0.17570176       0.12340852      -0.17708044
Cr       4.20496000       0.00833000       5.95411000       0.64863096      -0.39712735       1.43022361
Cr       0.11082000       3.03613000       5.94702000      -2.10922999      -0.93807150       0.57119156
O        2.29994000      -0.07078000       3.16337000      -0.42767005       0.68544067      -0.78311743
O        4.19851000      -1.32500000       4.51040000      -0.34455802      -0.37310302      -0.53312370
O        4.19371000       1.29078000       4.50975000      -0.25026723       1.24734778      -0.43009860
O        2.06212000       2.94194000       3.21180000       0.01143940      -0.36063304      -1.51936930
O        2.20250000       0.04099000       5.91039000       0.04096054      -0.65745728      -0.35783846
O        0.05210000       1.62788000       4.38454000       0.70151840       0.00593901       0.91626512
O        0.21336000       4.33452000       4.49998000      -1.03379354       0.77799560      -0.60946210
O        1.99050000       2.94921000       5.87283000       1.54770597       0.04989547      -0.49458256
Zn       0.97602000       0.03318000       1.60917000       0.75651280      -0.38395912      -0.33609551
Zn       3.09775000       3.07990000       7.49391000       0.43724522      -0.60154007       0.21355672
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.97558377 magmom=11.9992895 free_energy=-97.97558377 stress="0.012759486485199372 -0.0040068147585342676 -0.003528993118859022 -0.0040068147585342676 0.027191056157246356 -0.008542243322191412 -0.003528993118859022 -0.008542243322191412 0.024309891509059777" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.07963000       4.43935000       4.47666000       1.28122797       0.79620854      -0.66183424
Cr       2.15823000       1.48530000       4.47577000       0.60742873       0.15375676      -0.05118021
Cr       4.15424000      -0.05514000       5.97847000       1.78205294       0.80530469       0.19067759
Cr       0.08562000       2.98036000       5.98833000      -0.76046715       0.38131950       0.14412079
O        2.21277000       0.02669000       3.18184000       0.72273710      -0.72696155      -0.86386167
O        4.22295000      -1.34120000       4.50508000      -0.75769446      -0.36109275      -0.55270969
O        4.20593000       1.42745000       4.42112000      -0.82746165      -1.36598198       0.42364604
O        1.94059000       2.96269000       3.09814000       0.67622949       0.17504128       0.14767400
O        2.21467000      -0.07545000       5.76152000      -0.39282793       0.62772542       1.21859269
O        0.22642000       1.57725000       4.46229000      -1.53958957       0.45808126       0.49749060
O        0.16683000       4.33466000       4.46352000      -1.48174979      -0.05153743       0.24162366
O        2.08924000       3.02869000       5.89229000      -0.49718384      -0.56300484      -0.85123655
Zn       1.04835000      -0.00294000       1.57537000       0.51289696       0.37519141      -0.35808767
Zn       3.11436000       3.12643000       7.51138000       0.67440120      -0.70405030       0.47508466
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.757257 magmom=12.0001467 free_energy=-97.757257 stress="0.013333837763362775 -0.0032035326026896922 0.0027322291457568624 -0.0032035326026896922 0.016346009940479092 -0.014990526155604231 0.0027322291457568624 -0.014990526155604231 0.010947031926631396" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.03988000       4.49789000       4.52421000      -0.10869163       0.04101345      -2.03071102
Cr       2.20757000       1.53979000       4.42383000      -1.61087130      -0.52698360       0.30046978
Cr       4.20116000      -0.08172000       6.02035000      -0.39438310       0.68770585      -0.57638416
Cr       0.00319000       2.94434000       0.04220000       0.36360602       0.88518881      -1.24228966
O        2.26119000       0.01694000       3.10278000      -0.72642058      -0.42733113       0.27308795
O        4.07923000      -1.38533000       4.42561000       0.48715579      -0.97237209       1.15155254
O        4.07634000       1.30730000       4.41814000       1.93507411       0.70351411       1.03948943
O        1.91943000       3.00633000       3.04044000       0.55757527       0.14211099       0.69831397
O        2.21489000      -0.06963000       5.79341000      -0.32687582       0.77739991       0.91946530
O        0.19275000       1.65648000       4.61673000      -0.69312107      -0.96308035      -1.51642207
O        4.15549000       1.30476000       7.46332000       1.14738629       0.42923820       0.27718270
O        2.08122000       3.01294000       5.72584000      -0.13737777      -0.09245968       1.81135879
Zn       1.14811000      -0.02746000       1.51698000      -0.70608174       0.09439230      -0.44701614
Zn       3.16699000       3.13369000       7.54929000       0.21302552      -0.77833677      -0.65809740
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.72611694 magmom=11.9991068 free_energy=-97.72611694 stress="0.028658486195531435 -0.008856033982642422 0.006839176847137278 -0.008856033982642422 0.02385100589654042 0.01281769058004719 0.006839176847137278 0.01281769058004719 0.011595527377452043" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.00688000       4.55536000       4.47794000       0.14751497      -1.03565559       1.28214817
Cr       2.18630000       1.56719000       4.40322000      -0.53931736      -0.78147754       1.97004083
Cr       4.23433000      -0.05961000       6.03296000      -1.32902911       0.13859985      -0.74514745
Cr       4.17761000      -0.05110000       3.02805000       1.36977716      -0.36266639       0.08577259
O        2.22985000      -0.06103000       3.11469000      -0.73999566       1.01595721       0.14984427
O        3.98918000      -1.51415000       4.51543000       1.10075612       0.87962671      -0.00334510
O        4.18368000       1.24391000       4.57925000      -0.13624181       1.05620390      -1.07067675
O        1.97296000       3.06090000       3.16258000       0.30426678      -0.31174124      -0.80835969
O        2.20991000       0.06593000       5.88984000       0.38066505      -0.32763903      -1.82630513
O        0.03077000       1.65463000       4.51605000       1.12628538      -0.07735589      -0.06955376
O        4.14989000       1.30252000       7.51605000       0.96372700       0.61227312       0.17062950
O        1.98476000       2.99050000       5.79118000      -0.09643393       0.25175730       0.61181267
Zn       1.20956000      -0.04657000       1.44095000      -1.61760391       0.03235233       0.87574242
Zn       3.23042000       3.09206000       7.55631000      -0.93437067      -1.09023474      -0.62260257
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.51656132 magmom=11.9997557 free_energy=-97.51656132 stress="0.01950875504873676 0.0005551351882515249 0.0016583846346935785 0.0005551351882515249 0.010904917287630914 0.021888703838712262 0.0016583846346935785 0.021888703838712262 0.015125647519372416" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.00494000       4.55035000       4.48829000       2.04803229      -0.80202795       0.87875024
Cr       2.11935000       1.56373000       4.49773000       0.22797757       0.97365372      -0.49881609
Cr       4.19879000      -0.00795000       5.99211000       1.35694502       0.35455400      -0.38891818
Cr       4.18191000      -0.05931000       3.01248000      -0.27491138       0.17374088       1.02179488
O        2.10694000       0.02923000       3.20416000       0.80215123       0.13377375      -1.25994129
O        4.06634000      -1.43991000       4.61854000       0.24829936       0.37100643      -1.28269241
O        0.02522000       4.33721000       1.56846000      -1.12388777       0.17611099      -0.97148690
O        2.04423000       3.05023000       3.22368000      -0.28900164      -0.11769535      -1.03155190
O        2.26682000       0.12613000       5.69490000      -1.14821574      -1.25192568       2.62162123
O        0.07107000       1.65625000       4.37943000      -0.08918357      -0.45553669       1.64527121
O        0.12576000       4.35579000       4.59817000      -1.88483263       0.04114774      -0.60130279
O        1.85578000       3.00346000       5.96671000       1.64819937      -0.16108255      -0.53117164
Zn       1.19421000      -0.06280000       1.39088000      -0.66558073       0.47327439       0.51410139
Zn       3.25428000       2.98753000       7.52735000      -0.85599139       0.09100632      -0.11565772
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.82291137 magmom=11.9993162 free_energy=-97.82291137 stress="0.01821293675189796 0.004787774668793869 0.007949372050904416 0.004787774668793869 0.023179813684621207 -0.010924418814238137 0.007949372050904416 -0.010924418814238137 0.019411685881716743" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.10513000       4.49612000       4.54638000       0.17221467       0.44404131      -0.67230088
Cr       2.06125000       1.58772000       4.58132000       0.99584361      -0.93499716      -1.57822953
Cr       4.22333000       0.05982000       5.92934000       0.96422779       0.17705274       1.54804616
Cr       4.19395000      -0.04475000       3.04318000      -0.40377782       1.69033321      -1.35922971
O        2.15121000       0.13643000       3.15362000       0.13660959      -1.21302236       0.01371998
O        4.17611000      -1.23926000       4.50484000      -0.58260869      -1.98973458       0.44765638
O        4.09920000       1.42738000       4.37798000       0.03879589      -0.05213020       1.42031207
O        2.03030000       3.02537000       3.16038000      -0.28009052       0.39291248       0.14827822
O        2.19523000      -0.00064000       5.83676000       0.80334804       0.43963983      -0.30332257
O        0.14146000       1.66134000       4.51230000      -1.36150810      -0.16431376      -0.21319017
O        0.13002000       4.36424000       4.56838000       0.01421138      -0.64439654      -0.73301123
O        1.95868000       2.99085000       6.00093000       0.50369730       0.42531702      -0.84799150
Zn       1.13528000      -0.05588000       1.37449000      -0.73073166       0.39704172       1.61858875
Zn       3.23100000       2.87924000       7.49014000      -0.27023149       1.03225630       0.51067403
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.8068794 magmom=12.0003318 free_energy=-97.8068794 stress="0.006265863438318873 0.004620044109933377 0.0024150393719189144 0.004620044109933377 0.01893308579478181 -0.018009580308063874 0.0024150393719189144 -0.018009580308063874 0.01803819855739091" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.20551000      -1.51826000       4.56062000      -0.71553695       1.02702475      -1.26334630
Cr       2.04633000       1.56150000       4.55598000      -0.42765089      -1.37952433      -0.85076987
Cr       0.05213000       3.10488000       2.94692000      -1.22474559      -1.77478453       0.16120061
Cr       4.18407000       0.04437000       3.01202000       0.42117436      -0.25328009      -0.57520754
O        2.23854000       0.02765000       3.13825000      -1.04591183      -0.05479290       0.16529203
O        4.16162000      -1.30157000       4.45951000       0.52846783      -0.32628004       0.53036255
O        3.96690000       1.44236000       4.44347000       1.96563039       0.20471235       0.40490641
O        1.96482000       3.05187000       3.15580000       1.30564256      -0.48347656      -0.45632185
O        2.27644000      -0.06228000       5.90445000      -0.33205252       0.84803609      -0.34137349
O        0.04929000       1.66906000       4.61593000       0.19954423      -0.50101339      -0.99486546
O        0.12844000       4.27387000       4.43911000       0.03755219       1.65800144       1.10807390
O        2.10799000       3.03557000       5.83926000      -0.75011101      -0.29748052       1.09521368
Zn       1.05163000      -0.02876000       1.43308000       0.03316622       0.25144662       0.59343879
Zn       3.19716000       2.83568000       7.48275000       0.00483101       1.08141109       0.42339652
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.03490341 magmom=12.0006028 free_energy=-98.03490341 stress="0.02513580259952324 0.006081727597007763 0.0008713342036553577 0.006081727597007763 0.017356320076693507 0.014180454504857049 0.0008713342036553577 0.014180454504857049 0.027413548550015144" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.24909000      -1.48625000       4.51039000      -1.20947975      -0.80024603       0.07179753
Cr       2.03416000       1.46951000       4.48400000       0.86801285       0.58642695       0.55009114
Cr       0.05958000       3.05949000       2.98761000      -0.22614858      -0.88890669       0.20965260
Cr       4.18888000       0.10615000       8.93793000       1.13726087      -1.32559336       1.09598866
O        2.20696000      -0.06625000       3.17292000       0.04220931       1.06275143      -0.84293726
O        4.18095000      -1.37864000       4.52476000       0.44829715       1.19065347      -0.40240404
O        4.12801000       1.41529000       4.58737000      -0.24893189      -0.35532907      -1.37289898
O        2.05854000       2.98837000       3.13401000      -0.07855962      -0.12290246       0.04271540
O        2.32774000       0.02834000       5.82272000      -1.16171465      -0.18039308       0.88549301
O        0.03321000       1.64887000       4.54569000       0.30659181       0.19323102      -0.44320559
O        0.17004000       4.38622000       4.48078000       0.01584853       0.06525712       0.01375044
O        2.06478000       3.02288000       5.79553000      -0.59232263      -0.39426795       0.74868050
Zn       0.98067000       0.00557000       1.52199000       0.96556025      -0.12612868      -0.21776610
Zn       3.16583000       2.85839000       7.49717000      -0.26662367       1.09544732      -0.33895732
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.74251023 magmom=11.9983828 free_energy=-97.74251023 stress="0.0281778461337538 0.003940750231923494 -0.0004751673318138085 0.003940750231923494 0.011286801089988792 0.01650590342330378 -0.0004751673318138085 0.01650590342330378 0.009801248224530329" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.22028000      -1.48779000       4.45995000      -0.75587555      -0.35405748       0.93975011
Cr       2.07036000       1.41233000       4.44902000       1.04394060       1.37984882       1.28021570
Cr       0.03805000       2.97161000       3.02461000      -0.12858827       1.99200855      -0.84259876
Cr       0.01686000       3.08430000       5.92595000      -0.16856192      -0.76454312       0.92265830
O        2.22323000       0.01463000       3.11849000       0.19860940      -0.54958864      -0.42584631
O        4.21756000      -1.23071000       4.51783000      -0.40156610      -1.52370616      -0.61554088
O        0.01165000       4.27601000       1.50333000      -0.82021512       1.20327520       0.10222841
O        2.11485000       2.90801000       3.16676000      -0.43792188       0.92343309      -0.24816134
O        2.20044000       0.07375000       5.84982000       0.40598255      -1.11808458       0.42316370
O        0.11887000       1.67956000       4.40396000      -0.88167931      -1.17713387       1.09210632
O        0.22902000       4.46626000       4.55348000      -0.62519600      -0.47450644      -1.05922848
O        1.91417000       2.94024000       5.85338000       2.07872887       0.40392976      -0.27921215
Zn       0.95616000       0.03409000       1.59864000       0.30640168      -0.26795660      -0.81188428
Zn       3.12344000       2.94113000       7.49401000       0.18594107       0.32708147      -0.47765034
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.15792281 magmom=11.9982428 free_energy=-98.15792281 stress="0.024057587490419086 6.989558987827667e-05 -0.007390638613917291 6.989558987827667e-05 0.02746727763885743 -0.01239895089723681 -0.007390638613917291 -0.01239895089723681 0.027470183529468718" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.13168000       4.48139000       4.45891000       0.56160817       0.72324920       0.35871394
Cr       2.17068000       1.43052000       4.48964000      -0.43403592       0.10119295      -0.07192036
Cr       0.00064000       2.96964000       3.00962000      -0.15752470       0.30991988      -0.34312244
Cr       0.10330000       3.00781000       5.96788000      -1.01241292      -0.27073124      -0.91960714
O        2.31693000       0.03593000       3.06093000      -0.52503549      -0.47898999       0.49486183
O        4.14121000      -1.28367000       4.43449000       0.28428073      -1.02042934       0.67327031
O        4.18398000       1.31167000       4.40596000       0.02663596       0.71475435       1.26181273
O        2.03709000       2.99068000       3.20073000       0.20359575      -0.45248986      -1.25008101
O        2.16802000      -0.07621000       5.89616000       0.68541318       0.48739924      -0.46578259
O        0.12748000       1.57840000       4.42259000       0.19019648       0.30855219       0.52121942
O        0.19266000       4.36773000       4.44557000      -1.06222219      -0.00649518       0.15822093
O        2.07137000       2.93155000       5.82896000       0.11350594       0.28395137      -0.20238523
Zn       0.95309000       0.05077000       1.63878000       0.47353948      -0.28022291      -0.82886767
Zn       3.08574000       3.06018000       7.46605000       0.65245552      -0.41966066       0.61366728
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.39399595 magmom=11.9986401 free_energy=-97.39399595 stress="0.0016083737938413438 0.0007487970267603595 -0.002321395944563767 0.0007487970267603595 0.01445371703678776 -0.018880108264777897 -0.002321395944563767 -0.018880108264777897 0.02068780031470548" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.06006000       4.48284000       4.47040000       0.55442284      -0.22123879      -1.21367428
Cr       2.24520000       1.46422000       4.52733000      -2.06659339      -0.31216030      -1.52928687
Cr       4.19970000      -0.01070000       5.96412000       1.10324762      -1.46368770      -0.03538378
Cr       0.12518000       2.91031000       5.98038000      -1.18647237       0.64617703      -0.15419127
O        2.34784000      -0.03591000       3.14015000      -0.73122999       0.26021914      -0.38270569
O        4.07198000      -1.46742000       4.43768000       0.64081095       1.30394687       0.15963805
O        4.11262000       1.41515000       4.50511000       1.90232029      -1.17744214      -0.33147205
O        1.95399000       3.03008000       3.07131000       0.48254216      -0.56578263       0.10063780
O        2.28183000      -0.14338000       5.83216000      -1.26836276       1.19826516       0.76274891
O        0.19385000       1.56188000       4.55384000       0.09405722       0.30265446      -0.57570999
O        0.02066000       4.23198000       4.38023000       0.48596461       1.34726398       1.71296737
O        2.23570000       2.98156000       5.72526000      -1.65709239       0.05882107       1.27033796
Zn       0.97993000       0.05013000       1.63864000       1.11649044      -0.60368722      -0.22879425
Zn       3.07649000       3.16567000       7.46410000       0.52989476      -0.77334891       0.44488808
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.73759458 magmom=12.0003431 free_energy=-97.73759458 stress="0.023060615359342538 -0.001432089196791755 -0.001676757222096147 -0.001432089196791755 0.01544471730441568 0.017392450325536546 -0.001676757222096147 0.017392450325536546 0.009787139486638053" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.03161000       4.47878000       4.43040000      -0.02612460      -0.15171881       0.92680390
Cr       2.21806000       1.48420000       4.47972000       0.42256837       0.09950011      -0.12833012
Cr       4.21938000      -0.05897000       5.94536000      -0.01716836       0.15322813       1.66745902
Cr       0.06005000       2.86401000       5.98162000      -0.31472631       2.21585042       0.77361782
O        2.26346000      -0.05752000       3.18580000      -0.16585647       0.49553585      -0.93854724
O        4.10016000      -1.39256000       4.48334000       0.17923879      -1.05486050       0.13145155
O        0.03497000       4.26003000       1.56564000      -0.76176553       0.89390082      -1.10728923
O        1.94335000       2.95479000       3.01348000       0.82491368       0.20391114       1.05189948
O        2.22406000       0.01419000       5.82479000      -0.36388880      -0.47320468       0.40516887
O        0.27650000       1.63749000       4.55522000      -1.62967012      -1.38562850      -1.34544351
O        4.22906000       1.27303000       7.57091000       0.64503939       0.57027528      -0.96263824
O        2.04019000       3.02699000       5.77568000       0.56496790      -0.34320017       0.60376860
Zn       1.06215000       0.01974000       1.61953000       0.09648852      -0.19438769      -0.73468424
Zn       3.10073000       3.22374000       7.48627000       0.54598356      -1.02920140      -0.34323665
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.40936359 magmom=11.9983332 free_energy=-97.40936359 stress="0.022703221803247523 -0.011318608925241409 -0.0034608503132640394 -0.011318608925241409 0.01142429334093052 0.022846753026344 -0.0034608503132640394 0.022846753026344 0.008919876575694943" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.01209000       4.47035000       4.44217000       1.29898016       0.64940565       1.95739645
Cr       2.18287000       1.49697000       4.42737000      -0.13271848      -0.42035651       1.95254705
Cr       0.01048000       2.90044000       3.00280000      -0.84533386       1.56845223      -0.70231257
Cr       4.20696000      -0.06361000       3.01236000       0.59030704      -0.18760703      -0.47525717
O        2.18496000      -0.00503000       3.14074000       0.55587583      -0.41738217       0.16999912
O        4.13371000      -1.40208000       4.54216000      -0.51169433      -0.63024942      -0.48609978
O        0.04702000       4.18524000       1.47275000      -1.02708246       1.61565078       0.70737884
O        2.03534000       2.93514000       3.17704000       0.01092817       0.94387627      -1.22074407
O        2.12611000       0.11411000       5.83813000       1.10116975      -1.22275373      -0.19342554
O        0.13857000       1.57135000       4.36310000       0.58350898       0.84633996       1.37227094
O        0.11620000       4.38387000       4.62109000      -1.32135048      -0.34480540      -1.21622163
O        1.89151000       3.00901000       5.90018000       1.65256597      -0.30169889      -0.68791456
Zn       1.15540000      -0.02521000       1.55651000      -1.02403270       0.07760921      -1.07293652
Zn       3.14886000       3.22099000       7.49598000      -0.93112358      -2.17648095      -0.10468054
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.0993983 magmom=11.999355 free_energy=-98.0993983 stress="0.016374121735031125 -0.00501808372162211 0.0009046965054803028 -0.00501808372162211 0.027226869437289945 -0.007909906583003362 0.0009046965054803028 -0.007909906583003362 0.019341813816086365" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.05856000       4.49025000       4.56277000       0.79103573      -0.55050438      -0.86093724
Cr       2.13438000       1.49209000       4.47784000      -0.60695767       0.76037957       0.24841658
Cr       4.23739000      -0.04870000       6.01151000       0.50276639       1.20738305      -1.37331963
Cr       4.16703000       0.01905000       3.02262000       1.22422258      -0.91255204      -0.61493142
O        2.22661000      -0.01643000       3.16667000      -0.70955584      -0.05317720      -0.58272614
O        4.07207000      -1.46317000       4.52989000       0.80458232       0.72589856      -0.20350765
O        4.07318000       1.35890000       4.45577000       1.24406322      -0.01051233       0.44167477
O        2.08507000       3.06182000       3.21452000      -0.76049864      -0.70065466      -0.94741583
O        2.25580000      -0.01313000       5.79537000      -0.48368015       0.28985802       1.11422091
O        0.09694000       1.67346000       4.40856000      -0.02993851      -0.55721947       1.38223121
O        0.07838000       4.39268000       4.44781000      -0.52773601      -0.22694640       0.62798415
O        1.98432000       2.94358000       5.87368000      -0.32564947       0.42173817       0.31289315
Zn       1.19704000      -0.06567000       1.44133000      -1.06636570       0.34000065       0.45751145
Zn       3.16075000       3.11004000       7.49811000      -0.05628825      -0.73369153      -0.00209430
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.9100815 magmom=12.0061391 free_energy=-97.9100815 stress="0.004346842389026078 -0.0012124584111270038 0.0072446873954534734 -0.0012124584111270038 0.024221947247378035 -0.0234309945499362 0.0072446873954534734 -0.0234309945499362 0.01590440857717452" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.14239000       4.47800000       4.60970000      -0.37884583      -0.13041152      -2.57522866
Cr       2.07080000       1.51707000       4.53808000       0.12880818      -0.22116083      -0.97487947
Cr       0.01070000       3.04367000       2.96134000       0.68142028      -0.51330693       0.30051693
Cr       4.18932000       0.04532000       3.00735000      -0.25220293       0.00485203       0.44485674
O        2.20706000      -0.02735000       3.16102000      -0.42055192       0.34896930       0.15111455
O        4.11774000      -1.35885000       4.48420000       0.67104689      -0.06152824       0.17554948
O        4.04222000       1.46413000       4.50272000       0.85403702      -0.61618316      -0.23233403
O        1.98033000       3.07035000       3.13526000       0.40229949      -0.54362669       0.34238580
O        2.31943000      -0.06891000       5.87492000      -0.98717034       0.91613510      -0.18582731
O        0.09845000       1.72738000       4.61884000      -0.49109668      -1.36853556      -1.43499451
O        4.23178000       1.33102000       7.41402000       0.83897273       0.78828450       1.23465452
O        2.00691000       2.96971000       5.85533000      -0.11876467       0.48069029       0.91763018
Zn       1.17803000      -0.08269000       1.36841000      -1.03463455       0.50698212       1.62943999
Zn       3.16203000       2.97975000       7.50111000       0.10668232       0.40883958       0.20711577
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.09510383 magmom=12.0009679 free_energy=-98.09510383 stress="0.02813790123057075 0.0025217070312651517 0.0034540997528953584 0.0025217070312651517 0.021955539048145373 0.01869637334056398 0.0034540997528953584 0.01869637334056398 0.016396393624120473" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.19877000      -1.53158000       4.51136000      -0.69715299       1.21181667       0.22216544
Cr       2.02407000       1.53098000       4.54073000       0.57144102      -0.61289388      -0.06806579
Cr       0.04750000       3.09994000       2.94368000      -1.22274813      -1.17507780       1.47615715
Cr       4.19562000       0.04621000       3.00681000      -0.05803667      -0.40561941       0.09083558
O        2.16026000       0.02810000       3.19901000       0.13315164      -0.23169273      -0.53517136
O        4.22223000      -1.24492000       4.48152000      -0.42574360      -1.28815197       0.27983050
O        4.14252000       1.39275000       4.50963000      -0.42884071       0.74498258      -0.34993583
O        1.94509000       2.97127000       3.16574000       1.38293572       0.41185689      -0.12665144
O        2.25309000       0.04900000       5.84827000       0.18364133      -0.35105530      -0.14295850
O        0.04961000       1.60309000       4.58252000      -0.07648597       0.49317737      -0.49982810
O        0.10316000       4.34612000       4.57764000       0.34010457       0.46962072      -1.04995250
O        1.97405000       3.07458000       5.91687000       0.47525104      -0.60773348      -0.24515324
Zn       1.10940000      -0.06898000       1.39074000      -0.11722227       0.65622100       0.90465057
Zn       3.16772000       2.89281000       7.51326000      -0.06029498       0.68454934       0.04407751
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.86499714 magmom=11.9991044 free_energy=-97.86499714 stress="0.02943696751513602 0.004060619825267145 0.002338576553519511 0.004060619825267145 0.015795958342821926 0.020520547387330848 0.002338576553519511 0.020520547387330848 0.02206905688858745" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.21810000      -1.47524000       4.41218000      -0.11886179      -0.19708944       2.07943726
Cr       2.00791000       1.50920000       4.52428000       1.20652020       0.54349410      -0.20237867
Cr       0.02783000       3.08570000       3.00376000      -0.02011258      -0.93421367       0.04329390
Cr       4.20644000       0.02581000       3.01124000       1.10956038       0.02937090      -0.42469782
O        2.18396000       0.05264000       3.16867000       0.17332963      -0.20975439      -1.15376968
O        4.20671000      -1.30443000       4.52976000      -0.06376765      -0.06941729      -0.38913286
O        4.15350000       1.35868000       4.47668000      -0.19276717       0.56520028       0.26471512
O        2.10230000       2.95399000       3.21658000      -0.57754216       0.56915520      -1.21901529
O        2.24119000       0.09466000       5.75898000      -0.05267854      -1.14842291       1.80836730
O        0.03931000       1.59937000       4.43166000      -0.15385023       0.81206533       0.63559673
O        0.29457000       4.39756000       4.57195000      -2.04061891      -0.14449176      -0.85447270
O        1.99241000       3.06880000       5.88916000       0.31497671      -0.74024547      -0.04345001
Zn       1.02123000      -0.01488000       1.47438000       0.42945168       0.16763129      -0.15357532
Zn       3.17135000       2.83847000       7.52846000      -0.01363957       0.75671784      -0.39091796
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.55213443 magmom=12.0002924 free_energy=-97.55213443 stress="0.007779550661384861 0.011479105999447625 -0.002680376816293636 0.011479105999447625 0.009306633011880235 -0.014748953687890438 -0.002680376816293636 -0.014748953687890438 0.02113339931467311" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.20730000      -1.41019000       4.41588000      -1.26445577      -1.35831599       0.62716249
Cr       2.07083000       1.49640000       4.48554000       1.32539914      -0.31301721      -0.69577606
Cr       4.22445000       0.00919000       6.06941000       0.25291595       1.26654773      -3.31414329
Cr       0.05687000       3.00892000       5.99097000       0.05008939       0.64878682      -0.29364592
O        2.30454000       0.02127000       2.99453000      -0.52057777       0.25145528       1.13470209
O        4.11441000      -1.34770000       4.51219000       0.89153312       0.76650386      -0.17931658
O        4.09047000       1.36739000       4.47036000       0.33552817      -0.08819429       0.24068174
O        2.16237000       3.06304000       3.12197000      -1.12223887      -0.53263206       0.25370753
O        2.24317000      -0.04342000       5.91814000      -0.65886770       0.59084511      -0.70014128
O        0.08830000       1.77491000       4.41039000       0.10660286      -2.66443618       1.87466452
O        0.19985000       4.38940000       4.37076000       0.04762500       0.30056505       1.38661908
O        2.05016000       2.89730000       5.79096000       0.12066376       1.21748402       0.93951940
Zn       0.93025000       0.06507000       1.57905000       0.62246249      -1.04797414      -0.58813605
Zn       3.17386000       2.81548000       7.52291000      -0.18667977       0.96238201      -0.68589769
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.60650762 magmom=11.9983174 free_energy=-97.60650762 stress="0.005571068472802422 0.010264654917875581 -0.005868716774374743 0.010264654917875581 0.02004965442197021 -0.02842587642257525 -0.005868716774374743 -0.02842587642257525 0.03111174705889205" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.13154000      -1.42072000       4.46166000      -0.20081319      -0.97025482      -0.43692129
Cr       2.20604000       1.48407000       4.41563000      -1.89404409       0.28193042       0.62408854
Cr       4.18720000      -0.03216000       5.99935000       0.57623680       0.22340645       0.59138518
Cr       0.15678000       3.02820000       5.95686000      -1.45346379      -0.05609215       0.05408348
O        2.35767000       0.01585000       3.05560000      -1.13671054       0.19731106       0.14935924
O        4.11916000      -1.22821000       4.44907000       0.44885094      -1.43143406       0.44884231
O        4.09002000       1.34474000       4.50222000       1.71288771       0.61646736      -0.01469532
O        1.99108000       3.08476000       3.09313000       0.40903409      -0.82863197      -0.08897130
O        2.19359000      -0.09698000       5.93426000      -0.12126487       0.73903429      -0.59959133
O        0.18787000       1.62227000       4.61332000      -0.35097798      -0.53106338      -1.57817590
O        0.09839000       4.34254000       4.37684000       0.75563520       0.07020830       1.07683538
O        2.10454000       2.90242000       5.79546000       0.42547305       1.18902819       0.13751762
Zn       0.86841000       0.10077000       1.66211000       1.00679290      -0.71998489      -0.63186826
Zn       3.16576000       2.84849000       7.48546000      -0.17763624       1.22007520       0.26811163
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.33936558 magmom=11.9987538 free_energy=-97.33936558 stress="0.022714542178145357 0.00726253940354589 -0.006764164031171962 0.00726253940354589 0.00192554194709168 0.01650055436884328 -0.006764164031171962 0.01650055436884328 0.00922815499118785" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.05804000       4.51647000       4.47452000       1.69683780       0.74293739      -0.76691960
Cr       2.24317000       1.49344000       4.39087000      -1.14634860       0.23814024       1.86130022
Cr       4.18269000      -0.04687000       5.95022000       0.26091428       0.01221902       1.34883617
Cr       0.16550000       3.01945000       5.93799000      -1.31136751      -1.74289602       1.56891242
O        2.24004000       0.02964000       3.18753000       0.38202643      -0.54345383      -1.68826982
O        4.17157000      -1.28402000       4.45556000      -0.55817146      -0.32842958      -0.18011831
O        0.04108000       4.36458000       1.52710000      -0.77393646      -0.34222429      -0.50440766
O        1.89219000       2.95270000       3.10745000       1.59487854       0.41478122      -0.60569469
O        2.18384000      -0.01291000       5.78727000       0.51313276       0.36418604       0.68752275
O        0.24092000       1.44595000       4.57394000      -0.71355952       1.58109621      -0.63026391
O        0.14646000       4.28482000       4.55381000      -1.27327536       0.96598229      -1.39325736
O        2.15553000       3.10318000       5.79681000      -0.28433897      -1.25401791       0.14544179
Zn       0.86638000       0.09461000       1.70516000       1.36472397      -0.37438583      -0.54351720
Zn       3.15199000       2.93676000       7.46390000       0.24848409       0.26606505       0.70043522
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.93722397 magmom=12.0006291 free_energy=-97.93722397 stress="0.03084737510108099 0.0030915670255672227 -0.003121839306020162 0.0030915670255672227 0.014416389117241576 0.0346454670099253 -0.003121839306020162 0.0346454670099253 0.005922262188086474" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.07409000       4.50617000       4.44498000       0.17700763       0.33545766      -0.21882604
Cr       2.19348000       1.50770000       4.45853000       0.41611298       0.06996083      -0.73356528
Cr       4.21314000      -0.04967000       5.97509000       0.92836804       0.78965993      -0.08521532
Cr       0.08750000       2.92506000       5.98964000      -0.69537126       0.91042755      -0.78648660
O        2.21613000      -0.02114000       3.10840000       0.80342867       0.09864865       0.20704345
O        4.09571000      -1.37163000       4.46065000       0.20830886      -0.32566210       0.05211832
O        0.05307000       4.27579000       1.46930000      -0.73478484       0.60228488       0.01121537
O        2.05009000       2.89221000       3.06412000      -0.41381973       1.08400210       0.37302506
O        2.29204000       0.09765000       5.72785000      -1.09715833      -1.22685203       1.44938704
O        0.18546000       1.61995000       4.40220000      -0.52618369      -0.49380274       0.92109436
O        0.06373000       4.32059000       4.51848000       0.30559199       0.02320351      -0.47341291
O        2.09128000       3.08088000       5.77759000      -0.12673569      -0.99165237       0.51078027
Zn       0.93632000       0.06227000       1.71120000       0.29598101      -0.60835201      -1.09940757
Zn       3.15252000       3.04070000       7.47946000       0.45925438      -0.26732387      -0.12775015
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.74715056 magmom=11.9999052 free_energy=-97.74715056 stress="0.00751388689218851 -0.0035969914522422674 -0.0034091944852326236 -0.0035969914522422674 0.015764760184422237 -0.006799841177660006 -0.0034091944852326236 -0.006799841177660006 0.011456881202544634" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.10399000      -1.47840000       4.41712000      -0.91818676      -0.73273253       1.81096005
Cr       2.15488000       1.50831000       4.50282000       0.10076360      -0.81980657      -0.62055811
Cr       0.03662000       2.99584000       2.98740000      -0.74324554       0.35314282      -1.24879214
Cr       4.21947000      -0.11889000       3.00886000       1.42044545       1.42389277      -1.23964844
O        2.32543000      -0.05624000       3.08826000      -1.81762077       0.55710818       0.20175211
O        4.04446000      -1.44555000       4.47648000       1.33118436      -0.06466484       0.38901984
O        4.13221000       1.24801000       4.41611000       0.62791141       1.18099252       0.70424844
O        2.12130000       3.02064000       3.12683000      -0.80315670      -0.36768476      -0.21539782
O        2.26690000       0.01526000       5.85832000      -0.72586090      -0.25875719      -0.09349468
O        0.08129000       1.73276000       4.40845000       0.43614170      -1.88145449       0.64850669
O        0.06131000       4.35165000       4.37673000       0.43593253       0.62558374       0.84260099
O        1.96489000       2.89226000       5.80915000       0.63499654       1.26168198       0.73115252
Zn       1.02678000      -0.00056000       1.66039000      -0.05247943      -0.38278286      -1.30165886
Zn       3.17522000       3.12704000       7.48869000       0.07317451      -0.89451879      -0.60869060
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.0324226 magmom=11.9997592 free_energy=-98.0324226 stress="0.005322331819910177 -0.009737181286673786 -0.0022866987961481055 -0.009737181286673786 0.03134466791490458 -0.02788428291862889 -0.0022866987961481055 -0.02788428291862889 0.03401911302561931" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.09431000       4.49202000       4.49002000       0.66123993      -0.24815289       1.24919621
Cr       2.12673000       1.47728000       4.51593000      -0.84441869       0.09014508       0.32043754
Cr       0.04363000       3.05755000       2.94485000      -0.91526775      -1.30419870       0.53933630
Cr       4.19299000      -0.07402000       8.95825000       0.51900976       0.85057585       0.67808161
O        2.20596000      -0.01605000       3.17563000       0.09815442      -0.00679548      -0.33036269
O        4.16288000      -1.43840000       4.52920000      -0.36959363       0.85119529      -0.26069514
O        4.06475000       1.36855000       4.47972000       0.86576085      -0.36528042      -0.24568249
O        2.00711000       3.06344000       3.18669000       0.55232904      -0.97587939      -1.08990185
O        2.16996000      -0.10333000       5.91239000       0.91399023       0.81153510      -0.64725776
O        0.11332000       1.60372000       4.53152000       0.39913468       1.02780591      -0.73619776
O        0.15398000       4.41223000       4.38015000      -1.24038966      -0.20662808       0.90680538
O        1.93622000       2.90794000       5.89570000       0.56486926       0.68446593      -0.11531558
Zn       1.09890000      -0.07260000       1.55240000      -0.43645615       0.34135999      -0.24532205
Zn       3.19359000       3.14913000       7.46778000      -0.76836229      -1.55014821      -0.02312172
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.87895591 magmom=11.9997131 free_energy=-97.87895591 stress="0.013570684996728671 -0.00499074606144696 -0.00010504379967544713 -0.00499074606144696 0.015281464291854932 0.0031483631295788784 -0.00010504379967544713 0.0031483631295788784 0.013349945088650741" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.10786000       4.45332000       4.61160000       0.42657754       0.45643337      -2.64043578
Cr       2.07360000       1.45794000       4.53558000       1.03279817       1.05122779      -0.61558956
Cr       0.00577000       3.04977000       2.93662000       0.73122571      -0.35788246       1.47608569
Cr       4.20977000       0.01694000       8.95438000      -0.66375302       0.19329287       1.51744973
O        2.11634000       0.00344000       3.24053000       0.65150465      -0.62696852      -1.10562321
O        4.19256000      -1.25858000       4.51421000      -0.36112109      -1.53932585      -0.54989813
O        4.10968000       1.38245000       4.52188000      -0.03859591       0.23753086      -0.64435481
O        1.95395000       2.94721000       3.11657000       1.01668762       0.63101075       0.46552514
O        2.24987000      -0.05561000       5.82460000      -0.41228991       0.65738378       1.28087228
O        0.19145000       1.67621000       4.53382000      -2.05837518      -0.41425511      -0.41312606
O        0.09080000       4.38889000       4.54363000      -0.22459115       0.16955955      -0.46898664
O        1.98147000       3.04973000       5.91297000       0.17497033      -0.85208514       0.08556509
Zn       1.14332000      -0.11996000       1.43873000      -0.45788169       0.87364415       0.81641364
Zn       3.17979000       3.09439000       7.45007000       0.18284391      -0.47956604       0.79610261
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.95290662 magmom=11.9989006 free_energy=-97.95290662 stress="0.03607453859309242 -0.0010931370469789345 0.004799612701975585 -0.0010931370469789345 0.013964828102926716 0.03464316109062026 0.004799612701975585 0.03464316109062026 0.0047407752125401634" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.14987000       4.45579000       4.58679000      -0.24408401       1.17745168      -1.77954365
Cr       2.05638000       1.49542000       4.50919000       0.14994990       0.23592828      -0.32324483
Cr       0.01447000       3.01058000       3.00186000       0.36707279       0.52437364      -0.08865268
Cr       4.19228000       0.10471000       3.04474000      -0.14056981      -2.00742995      -0.71007591
O        2.19080000      -0.05362000       3.16223000      -0.45731423       0.46293858       0.07339424
O        4.11739000      -1.29032000       4.43848000       0.57105152      -0.98413180       0.91474161
O        4.12932000       1.37023000       4.48105000      -0.12431943       0.81882032       0.79078518
O        2.03573000       2.93816000       3.16653000      -0.29239785       0.72514820       0.08390834
O        2.29726000       0.09741000       5.86765000      -0.65938634      -0.88423054      -0.23272220
O        4.23194000      -1.26126000       7.47163000       0.69923606      -0.90243216       0.55942151
O        0.02013000       4.36257000       4.61130000       0.95852170       0.75329275      -1.33741369
O        2.01810000       3.04763000       5.88007000      -0.26403472      -0.75651325       0.32951403
Zn       1.16048000      -0.11931000       1.36739000      -0.67620478       0.68654449       1.31677182
Zn       3.17077000       3.00505000       7.47338000       0.11247922       0.15023975       0.40311623
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.54159158 magmom=11.9999126 free_energy=-97.54159158 stress="0.016751533021745615 0.000955210430692611 0.006732043377723466 0.000955210430692611 0.019536574865491884 -0.0009027776908127507 0.006732043377723466 -0.0009027776908127507 0.019477982193010415" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.18719000      -1.46136000       4.44044000      -1.14776853       0.06193657       2.22790786
Cr       2.05601000       1.55606000       4.46361000       0.12623021      -1.11854011       1.30544913
Cr       0.04139000       2.99089000       3.08392000      -1.39099792       0.59167180      -1.60920337
Cr       4.16655000       0.08788000       3.11101000       1.90481751      -1.38979420      -1.94960800
O        2.24215000      -0.01646000       3.10480000      -0.85357155       0.80501971      -0.04052316
O        4.10588000      -1.46971000       4.51480000       1.05623193       1.42199462       0.11991100
O        4.09065000       1.42725000       4.53713000       0.34062192      -0.32661505       0.02983412
O        2.05182000       3.06946000       3.26234000      -0.17294067      -1.03262221      -2.36965475
O        2.26838000       0.10912000       5.82666000       0.00708585      -0.87753352      -0.34051267
O        4.14401000      -1.31922000       7.48597000       1.26420599      -0.23133551       0.71119386
O        0.15470000       4.39495000       4.46062000      -0.34542613      -0.04033358       0.93050703
O        1.96715000       2.91112000       5.85176000      -0.05238777       1.19723496       0.74524758
Zn       1.14055000      -0.07532000       1.35920000      -0.48292336       0.36076571       0.72587532
Zn       3.16426000       2.90530000       7.52576000      -0.25317748       0.57815080      -0.48642396
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.5852708 magmom=11.9979002 free_energy=-97.5852708 stress="-0.005027373527631492 0.002775579316454847 0.00505772436371829 0.002775579316454847 0.02895008767313053 -0.030105353787971093 0.00505772436371829 -0.030105353787971093 0.027358854461446903" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.17046000      -1.38410000       4.37120000      -0.06531211      -2.00647633       0.61306117
Cr       2.07537000       1.57202000       4.49558000       0.56902356      -0.32266289       0.02235844
Cr       4.22875000       0.00621000       6.08348000       0.01230271      -0.24825344      -1.28334187
Cr       0.00283000       2.97913000       0.06811000       0.05018349       0.92035849      -0.08693410
O        2.20573000       0.14723000       3.10262000       0.30148411      -0.71413989      -0.56839696
O        4.21316000      -1.35544000       4.61937000      -0.60476503       0.05681661      -1.11141432
O        4.07601000       1.38751000       4.58543000       0.75098921       0.22792335      -0.61650134
O        1.98753000       3.06334000       3.05964000       0.12364015      -0.20378171       1.13684741
O        2.25130000      -0.03699000       5.70006000      -0.72027167       0.98969891       2.18363660
O        0.09872000       1.61720000       4.60551000      -0.68133878      -0.00622927      -0.58065184
O        0.25403000       4.37451000       4.44975000      -1.79806435       0.33318533       0.88187851
O        1.89894000       2.95031000       5.89946000       1.89417049       0.56626829       0.12668318
Zn       1.08820000      -0.00612000       1.39578000      -0.17087588      -0.21838898       0.23052685
Zn       3.14668000       2.82560000       7.55913000       0.33883409       0.62568154      -0.94775173
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.71125649 magmom=12.0003563 free_energy=-97.71125649 stress="0.015624685221970256 0.010006797641320321 0.005258831373904917 0.010006797641320321 0.023287862284103053 -0.0063955725897957135 0.005258831373904917 -0.0063955725897957135 0.02294646974167107" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.12631000      -1.39880000       4.36764000      -0.42003438      -0.78646426       1.23518768
Cr       2.13455000       1.55933000       4.53645000       0.66659495      -0.26031289      -0.56854722
Cr       4.17256000       0.01703000       6.01261000       0.60662977       0.00707816       0.91386072
Cr       0.10270000       2.93236000       6.00318000      -0.75232818       2.57782669       0.22606681
O        2.24048000       0.15475000       3.08676000      -0.01127368      -0.96700952       0.10812758
O        4.18378000      -1.20429000       4.51367000      -0.57069962      -2.36407385       0.03745139
O        4.15502000       1.34573000       4.52115000      -0.03488827       0.73719099       0.06532758
O        1.91350000       2.99617000       3.08127000       0.92729393       0.51763920       0.77927743
O        2.15884000      -0.04105000       5.85897000       0.55600778       0.67278405      -0.53843713
O        0.21175000       1.60837000       4.61270000      -1.36911503      -0.37684943      -0.95506667
O        0.11587000       4.34420000       4.57098000       0.59436582      -0.42292864      -0.82837324
O        2.08512000       3.07753000       5.92084000       0.08298250      -0.30678964      -1.02859207
Zn       1.02743000       0.05143000       1.44688000      -0.18692750      -0.28631529       0.56860883
Zn       3.14145000       2.78570000       7.54722000      -0.08860809       1.25822443      -0.01489171
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.65369691 magmom=11.9983846 free_energy=-97.65369691 stress="0.034764982915671316 0.00918825784803263 -0.000393425981765518 0.00918825784803263 0.007656061323548182 0.02402620013315326 -0.000393425981765518 0.02402620013315326 0.015987381495562017" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.07097000      -1.45599000       4.43255000       0.89750308       0.77112559       0.62479542
Cr       2.20756000       1.52947000       4.53078000      -1.13517723      -0.27273985      -0.88418188
Cr       4.16838000       0.01442000       5.98147000       0.94758035      -1.32092850       0.54546250
Cr       0.14236000       3.00592000       5.97016000      -1.53104640      -1.14743808       0.74673160
O        2.29401000      -0.00604000       3.13826000      -0.43860077       0.86965085      -0.59176792
O        4.04366000      -1.36448000       4.40373000       1.05375273       0.67331969       0.74708570
O        4.20046000       1.37948000       4.48630000       0.13912504      -0.18398092       0.06490300
O        1.96336000       3.01311000       3.26142000       0.53829179      -0.41204416      -2.48639221
O        2.19864000       0.09220000       5.89716000      -0.05267940      -0.45699870      -0.30423721
O        0.12537000       1.60956000       4.48158000       0.12165310      -0.04881873       0.24036922
O        0.08720000       4.25214000       4.52887000      -0.19456243       1.50546286      -0.67121283
O        2.22781000       3.10444000       5.76292000      -1.14424472      -0.96589150       1.46285717
Zn       0.96986000       0.08644000       1.51796000       0.73521517      -0.31116474       0.25735902
Zn       3.13813000       2.81268000       7.53049000       0.06318970       1.30044619       0.24822841
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.09885726 magmom=12.0002763 free_energy=-98.09885726 stress="0.02652274262920015 0.00829538027047461 0.0022900602794765235 0.00829538027047461 0.020032268136564235 0.009367118315898471 0.0022900602794765235 0.009367118315898471 0.020757022239779273" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.08048000       4.51458000       4.51269000       0.72504746       0.12338162      -0.92558689
Cr       2.21010000       1.49430000       4.46338000      -0.84697863       0.44629776      -0.56960148
Cr       4.22517000      -0.05406000       5.98802000       0.76391108       0.70545448      -0.69464710
Cr       0.07693000       3.02620000       5.96984000      -0.94840861      -1.07387312      -0.38997437
O        2.28006000      -0.02316000       3.14350000      -0.38017290       0.39158953      -0.52704218
O        4.05634000      -1.37365000       4.45625000       0.72069507       0.43795319       0.13657583
O        4.21460000       1.33805000       4.47419000       0.14408074       0.33627932      -0.07313589
O        2.08916000       2.99094000       3.09088000      -0.97711045       0.01012759       0.93063734
O        2.27867000       0.12047000       5.82061000      -1.03813076      -1.29165189       0.82841301
O        0.08940000       1.64474000       4.41246000       0.45069257      -0.58526634       0.90081485
O        0.09828000       4.33925000       4.39539000       0.18542203       0.05470303       0.91063794
O        2.08282000       2.95749000       5.79518000      -0.29638444       0.54338738       0.49000964
Zn       0.95507000       0.09748000       1.59797000       0.91427602      -0.76106495      -0.24938545
Zn       3.13827000       2.90869000       7.52539000       0.58306084       0.66268240      -0.76771525
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.80381223 magmom=11.9988198 free_energy=-97.80381223 stress="0.004279902209892489 0.002643230761840362 -0.005957872463045743 0.002643230761840362 0.022363586464087294 -0.02369142831521712 -0.005957872463045743 -0.02369142831521712 0.018970930492559088" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.13481000      -1.49366000       4.54259000      -0.53258557      -0.69320938      -0.47321415
Cr       2.16053000       1.47920000       4.38641000      -0.07426158       0.07063340       2.45717645
Cr       0.07460000       2.91931000       2.97779000      -1.35612587       2.38015936       0.27783079
Cr       4.19369000      -0.01519000       8.95235000       0.86897404       0.44343112      -0.41726886
O        2.22111000       0.03530000       3.10392000       0.07741375      -0.85762422       0.19002767
O        4.17199000      -1.27762000       4.52198000      -0.42531129      -1.81544213      -0.91208264
O        4.19202000       1.31070000       4.44272000      -0.32316234       0.69433998       0.33924818
O        2.02828000       2.96172000       3.08745000       0.70335691       0.42302627       0.31135650
O        2.23542000      -0.06435000       5.82342000       0.06417321       0.75912240       0.57389050
O        0.15279000       1.63137000       4.47435000      -0.62167455      -0.62475037      -0.23500960
O        0.16883000       4.39809000       4.41701000      -0.64614532      -0.42395457       0.36380436
O        1.87014000       2.88802000       5.88338000       2.16342071       0.79128470      -0.51603122
Zn       0.98624000       0.06890000       1.65943000      -0.00660284      -0.72068706      -1.50513247
Zn       3.16658000       3.04080000       7.48380000       0.10853073      -0.42632951      -0.45459552
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.01164683 magmom=11.9988382 free_energy=-98.01164683 stress="0.006099057534069343 -0.005242656272069353 -0.006621324092660234 -0.005242656272069353 0.01761316454980442 -0.004568888257990489 -0.006621324092660234 -0.004568888257990489 0.028421378010910495" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.15340000       4.45846000       4.54570000      -0.25439106      -0.00632592       0.00717853
Cr       2.10629000       1.46790000       4.45398000       0.43631515      -0.30813521       1.63783184
Cr       0.07964000       3.02188000       2.96487000      -1.54838719      -0.40315750      -0.03368836
Cr       4.14620000      -0.04155000       8.92135000       1.87577000       0.42848440       0.93621598
O        2.20995000      -0.04234000       3.16544000      -0.34374987      -0.10669899      -0.23341342
O        4.17846000      -1.39407000       4.45885000      -0.22711728       0.51865676       0.29615112
O        4.07828000       1.35522000       4.46418000       0.63144502      -0.21683022       0.09243679
O        2.02041000       2.98926000       3.21223000       0.78826994      -0.00346681      -1.59796434
O        2.22543000      -0.13679000       5.88754000       0.39763835       1.27508312       0.31238469
O        0.14616000       1.58782000       4.49353000      -0.22754027       0.87968880      -0.44892468
O        0.15660000       4.33159000       4.51525000      -0.95525246       0.48123735      -0.55644126
O        1.99125000       2.98583000       5.83680000       0.09128339      -0.57472746       0.49898895
Zn       1.02191000      -0.00003000       1.63947000       0.07776894      -0.38989012      -1.24242338
Zn       3.20135000       3.14301000       7.41310000      -0.74205265      -1.57391821       0.33166754
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.60413907 magmom=11.9993247 free_energy=-97.60413907 stress="0.025304527861451615 -0.005759477713132788 -0.011985091687589305 -0.005759477713132788 0.0074030594105645815 0.019675331515110823 -0.011985091687589305 0.019675331515110823 0.009200485850704532" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.14922000       4.41469000       4.54551000      -0.15663381       0.92270521      -0.92502110
Cr       2.07765000       1.44545000       4.61527000       0.44866631       0.31215266      -2.25294398
Cr       4.23828000       0.12015000       5.95438000       1.40693256      -2.21801193       0.85203565
Cr       4.20023000      -0.04017000       8.94432000      -0.39770343       0.39170502       1.30765679
O        2.20004000      -0.12876000       3.24405000      -0.35982981       1.02680230      -0.87205586
O        4.10743000      -1.41561000       4.43672000       0.91682250       0.26570364       0.52559451
O        4.03981000       1.33461000       4.50997000       0.95921692       0.63131337      -0.90839878
O        2.11141000       3.01165000       3.12039000      -0.83284171      -0.16448205       0.07572214
O        2.29367000       0.00816000       5.95757000      -1.18579095      -0.54335415      -0.12008623
O        0.12261000       1.73327000       4.43842000      -0.12970112      -0.78552262       0.15400588
O        0.01355000       4.30201000       4.52199000       0.76068290       1.24325963      -0.12664180
O        2.13614000       2.99602000       5.81813000      -1.53946527      -0.66420015       0.66572332
Zn       1.06073000      -0.09293000       1.54864000      -0.10697729       0.54136751       0.11546104
Zn       3.20571000       3.17086000       7.36124000       0.21662220      -0.95943844       1.50894841
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.74635033 magmom=11.9985253 free_energy=-97.74635033 stress="0.027156314013791406 -0.008658744266954167 -0.000918864543950784 -0.008658744266954167 0.012113768555871816 0.00021792167946231962 -0.000918864543950784 0.00021792167946231962 0.01410395972368941" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.14287000       4.42212000       4.48242000      -0.51867336       0.89005802       0.03039968
Cr       2.07805000       1.44327000       4.64415000       0.05377702       0.80931574      -3.45574020
Cr       4.22190000       0.09695000       5.99800000       0.97723085      -0.65126930      -0.03519608
Cr       4.23254000      -0.00801000       3.04573000      -1.05973094       0.40933937      -0.93456939
O        2.17344000      -0.03831000       3.20777000       0.21852683       0.06253824      -0.14175893
O        4.13329000      -1.33730000       4.52269000       0.11232181      -0.62612270       0.10453276
O        4.14467000       1.34399000       4.44439000      -0.66769551       0.23518582       0.75758299
O        2.01809000       3.03457000       3.07366000       0.04885386      -0.05393118       0.54924454
O        2.22199000       0.07896000       5.94060000       0.15628506      -1.37746004      -0.23344945
O        0.11188000       1.79261000       4.44788000      -0.52999510      -1.54079749       0.70400659
O        0.03913000       4.43002000       4.48427000       0.78939606      -0.20422400       0.35078456
O        1.96231000       2.90812000       5.86502000       0.64764020       1.32414369       0.47288731
Zn       1.09763000      -0.16291000       1.45475000      -0.17414491       1.18564823       1.09654425
Zn       3.21467000       3.13870000       7.38569000      -0.05379188      -0.46242438       0.73473137
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.55302224 magmom=11.9984234 free_energy=-97.55302224 stress="-0.019562357122868336 -0.009883405003184529 0.0031123218035163584 -0.009883405003184529 0.018410455337484352 -0.028593263298977233 0.0031123218035163584 -0.028593263298977233 0.028935691732195824" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.11659000       4.49453000       4.40549000       0.92149414       0.79685319       2.16935237
Cr       2.07507000       1.49100000       4.48417000      -0.40632464       0.76343393       1.17786796
Cr       0.01873000       3.00293000       3.06886000      -2.02350612       0.31311899      -0.35201171
Cr       4.20291000       0.04914000       3.11432000       0.28972021      -0.77894009      -1.64417158
O        2.20528000       0.08162000       3.14692000      -0.20498440      -0.69629896      -0.84004077
O        4.15761000      -1.31086000       4.61884000       0.00914010      -0.89268198      -1.00138249
O        4.11889000       1.36271000       4.49866000      -0.40486439       0.50405729       0.98362845
O        1.90090000       3.06239000       3.16780000       2.00411479      -1.20153932      -0.97965525
O        2.18935000      -0.04813000       5.78123000       0.45858403       0.62117964       0.58282797
O        0.05563000       1.63187000       4.58527000       0.34157903       1.00865321      -0.21593709
O        0.22756000       4.49878000       4.48992000      -2.32520122      -0.83511801       0.16331348
O        1.85284000       3.00738000       5.92341000       2.26738607      -0.06636256      -0.37700318
Zn       1.13201000      -0.17710000       1.40174000      -0.11900238       1.23912106       0.50629629
Zn       3.22172000       3.06690000       7.46233000      -0.80813521      -0.77547639      -0.17308445
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.76085542 magmom=11.9971239 free_energy=-97.76085542 stress="0.019461681162486727 -0.000571002933211694 0.0027124414834052736 -0.000571002933211694 0.02457695240886641 0.004260063685483034 0.0027124414834052736 0.004260063685483034 0.028674790434190814" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.12002000      -1.41488000       4.43578000       0.11749905      -2.06897907       0.08344679
Cr       2.05818000       1.56213000       4.39838000       0.86534473      -0.95677521       2.82828971
Cr       4.21054000      -0.06475000       6.09631000      -0.20805821       0.88072743      -1.19285185
Cr       4.20762000       0.06276000       3.09466000       1.58358492      -0.09281294      -0.26084696
O        2.23242000       0.07075000       3.04140000      -0.37205249      -0.23846854       0.36132204
O        4.15022000      -1.36606000       4.53673000       0.10169947       0.07184248      -0.25135337
O        4.01392000       1.38955000       4.67044000       1.36520400       0.02875473      -1.18031185
O        2.02827000       2.95708000       3.15226000      -0.51262976       1.33591576      -0.81548223
O        2.24805000      -0.04167000       5.72614000      -0.85770004       0.98362896       1.59737025
O        0.08223000       1.66835000       4.65523000      -0.26633180      -0.25977611      -0.77627951
O        0.11124000       4.36884000       4.52271000      -0.17871278       0.01857118       0.13038841
O        2.05980000       3.10515000       5.88144000      -0.70348833      -0.29737225      -0.30418044
Zn       1.15133000      -0.13033000       1.38380000      -0.81194919       0.43958900       0.18731763
Zn       3.19410000       2.97291000       7.52410000      -0.12240958       0.15515459      -0.40682863
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.92321014 magmom=11.9992681 free_energy=-97.92321014 stress="0.03522549762448762 0.002888072912766348 0.010016982748123246 0.002888072912766348 0.020915610198623116 0.026177535607190407 0.010016982748123246 0.026177535607190407 0.00935141674487727" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.13483000      -1.43853000       4.48111000      -0.54635294      -0.09211860      -1.11318974
Cr       2.09637000       1.58435000       4.47194000       0.77872779      -0.69535645       0.02424688
Cr       4.15077000      -0.06514000       6.04853000       1.27033247       0.97606208      -0.72309231
Cr       0.05040000       3.05164000       0.05594000      -0.60818385      -0.50858216       0.13010132
O        2.23989000       0.01630000       3.09153000      -0.21296065       0.38520843       0.51933561
O        4.12444000      -1.35453000       4.42385000       0.25844389      -0.17162008       1.00567925
O        4.11244000       1.37549000       4.60211000       0.23684202       0.03002301      -0.63353875
O        2.02340000       3.02317000       3.09915000      -0.72994329       0.18280709       0.57887313
O        2.20275000       0.09051000       5.86708000       0.00485580      -0.54655479      -1.11020942
O        0.11268000       1.71217000       4.56350000      -0.32747709      -1.33617139      -0.14933647
O        4.22642000       1.24416000       7.54471000       0.93719718       1.70005637      -0.65600816
O        2.10877000       3.11958000       5.77312000      -0.37727575      -0.72073614       1.33773361
Zn       1.12488000      -0.06630000       1.38786000      -0.95253373       0.20264558       1.45911649
Zn       3.16402000       2.89955000       7.54940000       0.26832816       0.59433705      -0.66971142
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.87054168 magmom=11.9992461 free_energy=-97.87054168 stress="0.02460922554862436 0.0056919494964584125 0.0020174200010396257 0.0056919494964584125 0.00877454962049088 -0.006159529568639179 0.0020174200010396257 -0.006159529568639179 0.012472315730098563" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.12348000      -1.48219000       4.47221000      -0.63034828       0.91691048       0.51418203
Cr       2.17447000       1.55952000       4.55380000      -0.95612991      -0.24640172      -2.01054350
Cr       4.16368000      -0.00169000       5.96749000       1.05688193      -0.04432677       0.88675118
Cr       0.09089000       3.00840000       6.00187000      -1.82007628      -0.75557968      -0.89542507
O        2.24566000       0.03532000       3.26257000      -0.06722979       0.26650335      -1.88303227
O        4.10809000      -1.32272000       4.48449000       0.64800898      -0.76102609      -0.00783779
O        0.00037000       4.33525000       1.40479000      -0.54785805       0.92255839       1.08566874
O        1.88241000       3.11744000       3.17375000       1.60446468      -1.32819306      -1.05120927
O        2.19070000       0.10755000       5.81251000      -0.04229827      -0.93479248       0.97465949
O        0.11897000       1.58478000       4.42586000      -0.20481643       0.40934128       0.73147433
O        0.07212000       4.33887000       4.47590000       0.15779507      -0.07982456       0.28556467
O        2.03687000       3.01571000       5.84441000       0.57840012       0.26008723       0.60657461
Zn       1.05278000       0.01004000       1.46137000       0.32910042       0.22641633       0.63402192
Zn       3.14452000       2.86404000       7.54214000      -0.10589419       1.14832731       0.12915094
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.10280416 magmom=11.9979946 free_energy=-98.10280416 stress="0.00806925860242836 0.009471124389783632 -0.0017390903373741204 0.009471124389783632 0.03665567100253621 -0.017334247248054716 -0.0017390903373741204 -0.017334247248054716 0.03886144189203738" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.09022000      -1.47353000       4.46864000       1.60812440       0.05150669       0.70607502
Cr       2.19209000       1.50717000       4.52787000      -0.90165556       0.05924861      -0.58198145
Cr       0.01193000       3.05269000       2.93992000       0.17181465      -0.93065167       0.55056136
Cr       0.02884000       2.93153000       5.91908000      -0.35474201       0.46378941       0.71221017
O        2.25249000       0.07303000       3.15041000      -0.04846535      -0.71412791      -0.49440330
O        4.14481000      -1.34846000       4.55259000      -0.54520108       0.42716775      -0.98093788
O        4.21892000       1.38026000       4.38052000      -0.37439853      -0.10860629       0.68995094
O        1.99931000       3.00299000       3.14385000       0.47442128       0.06119690       0.14672424
O        2.23568000      -0.01280000       5.83463000      -0.02758511       0.42244202       0.38637337
O        0.12667000       1.57496000       4.42352000      -0.02537485       0.49336685       0.39411885
O        0.20308000       4.38879000       4.44909000      -1.62199161      -0.48159953       0.18300625
O        1.99505000       2.92198000       5.95802000       0.28122249       0.36595396      -1.33824426
Zn       0.99509000       0.09380000       1.57413000       0.78243048      -0.75555933      -0.37631574
Zn       3.12525000       2.88823000       7.53952000       0.58140080       0.64587251       0.00286245
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.59091215 magmom=11.9988727 free_energy=-97.59091215 stress="0.0022068740887221916 0.008033255942514875 -0.0007874277739554444 0.008033255942514875 0.018416215463977394 -0.0022343038985380755 -0.0007874277739554444 -0.0022343038985380755 0.007965021187007449" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.12486000      -1.45535000       4.50958000      -0.09368400      -1.35905356       0.28448403
Cr       2.15248000       1.45098000       4.45889000       0.04595271      -0.23787413       1.05503932
Cr       0.11052000       3.05005000       2.94645000      -1.11751222      -0.65071614       0.09386168
Cr       4.18654000      -0.10661000       8.87655000       1.59237071       2.23199183       1.24088940
O        2.27355000      -0.02500000       3.00781000      -0.84653943      -0.12993689       1.43405939
O        4.08893000      -1.27469000       4.44957000       0.77305410      -0.99196018       0.31902195
O        4.09411000       1.37747000       4.51582000       1.15566854       0.23105479      -0.54608123
O        2.17420000       2.89184000       3.16803000      -1.12471937       1.31074701      -0.34850705
O        2.30659000      -0.06660000       5.88571000      -0.63426555       0.71311871      -0.10887712
O        0.14983000       1.67446000       4.47739000      -0.51029734      -1.94625388      -1.44914935
O        0.13490000       4.30640000       4.46092000      -0.06758259       0.83830785      -0.07259471
O        1.98254000       2.90352000       5.80320000       0.56959268       0.75254684       0.65940789
Zn       0.96957000       0.14249000       1.66571000      -0.29181742      -0.86907065      -1.50980762
Zn       3.13454000       2.95137000       7.52786000       0.54977917       0.10709838      -1.05174657
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.67579197 magmom=11.9984918 free_energy=-97.67579197 stress="0.03125262276951583 0.0035278615457375174 -0.00307972247000847 0.0035278615457375174 0.00048513004740507077 0.036631863009394375 -0.00307972247000847 0.036631863009394375 0.014515760308864945" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.16719000      -1.51086000       4.58015000      -0.79389621       0.19469684      -1.22971967
Cr       2.11773000       1.39756000       4.44866000       0.51266580       0.95136336       0.82827413
Cr       0.13220000       3.00596000       2.95801000      -1.78718430       0.06570261      -0.24844190
Cr       4.19274000      -0.03141000       8.89267000       0.73399240       0.16289538       0.26695112
O        2.20765000      -0.14817000       3.17200000      -0.03185943       1.17247773      -0.89826928
O        4.13531000      -1.31380000       4.38366000       0.51556170      -0.10150384       0.79371184
O        4.12301000       1.36994000       4.57519000       0.49556175       0.15558027      -1.36611110
O        2.09622000       2.99418000       3.17940000       0.15910566      -0.33065776      -0.92143978
O        2.28685000       0.00590000       5.85346000      -0.38553997      -0.21087445       0.61666423
O        0.10737000       1.53951000       4.34961000       0.38613948       0.87020983       0.62124600
O        0.05677000       4.30461000       4.45685000       0.43914696       0.49082275       0.23298758
O        2.04034000       2.99970000       5.71076000      -0.44005640      -1.32952044       2.17392875
Zn       0.93757000       0.13775000       1.68345000       0.69816268      -1.33874795      -0.80743235
Zn       3.17533000       3.02669000       7.46155000      -0.50180012      -0.75244434      -0.06234956
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.52442245 magmom=11.9990605 free_energy=-97.52442245 stress="0.028155958290962475 -0.00046985223116295275 -0.009094347976894408 -0.00046985223116295275 0.005625367929473161 0.004449327194925949 -0.009094347976894408 0.004449327194925949 0.016173663448578516" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.17159000       4.41116000       4.59579000      -0.53533639       1.10666564      -1.40326618
Cr       2.10999000       1.39507000       4.50254000       0.37989962       1.75134565      -0.18699780
Cr       0.03715000       2.96874000       2.95539000      -0.24861841       1.26220589      -0.20582088
Cr       0.01890000       3.07925000       5.94216000      -0.71982314      -2.03025947       0.36967551
O        2.15419000      -0.07105000       3.28199000       0.71627502      -0.15885324      -1.66353492
O        4.22127000      -1.33159000       4.47094000      -1.01979884       0.08515612      -0.16867439
O        4.22980000       1.32706000       4.39805000      -0.95299864       0.59703094       0.96519314
O        1.96846000       3.08318000       3.06024000       1.37976747      -0.78774287       0.68869946
O        2.20095000       0.04058000       5.85921000       0.32638967      -1.06298106       0.86673045
O        0.16985000       1.57721000       4.30413000      -0.47886519       0.46639678       1.46020398
O        0.09859000       4.34533000       4.48914000       0.19060708       0.27659473      -0.25482988
O        2.00339000       2.93756000       5.92141000      -0.19688475      -0.10087073      -1.40258251
Zn       0.93823000       0.04876000       1.65158000       1.11708563      -0.72918649      -0.43745573
Zn       3.20223000       3.07736000       7.37577000       0.04230088      -0.67550189       1.37265976
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.67773991 magmom=11.9996292 free_energy=-97.67773991 stress="-0.00717052671400459 -0.003929186475618807 -0.006531779626627292 -0.003929186475618807 0.023782446020822627 -0.0340614689676041 -0.006531779626627292 -0.0340614689676041 0.02692581309073113" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.14340000       4.40925000       4.51445000      -0.01163957       1.27825987      -0.66364142
Cr       2.11685000       1.46710000       4.55003000      -0.07214275      -0.25119196      -1.41661014
Cr       4.17560000       0.00167000       5.95434000       1.75349977       0.73632126       1.35594735
Cr       0.04354000       3.08378000       6.00326000      -1.82341055      -1.49721474      -0.70328941
O        2.24250000       0.03698000       3.15632000      -0.25376563      -0.51233183       0.13645049
O        4.09704000      -1.30042000       4.54865000       0.69053468      -1.29887129      -0.65910147
O        4.14395000       1.35665000       4.40216000      -0.50921546       0.51383102       1.67330477
O        2.02613000       3.03370000       3.07996000       0.18494946      -0.39415900       0.17777146
O        2.19239000      -0.07541000       5.93171000      -0.10827707       0.32923600      -0.38909141
O        0.19694000       1.76162000       4.49189000      -1.60042541      -1.45903535      -0.17988733
O        0.19625000       4.38199000       4.49893000      -1.15184160       0.44888431      -0.42606929
O        1.93157000       2.85085000       5.90606000       2.00149230       1.30784011       0.03093896
Zn       0.99841000      -0.08139000       1.59617000       0.62595526       1.02295028      -0.15476586
Zn       3.22479000       3.09016000       7.35255000       0.27428656      -0.22451869       1.21804329
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.89780591 magmom=11.999974 free_energy=-97.89780591 stress="0.005384905264497041 -0.0063728128705945975 -0.006178448206950643 -0.0063728128705945975 0.026010786207322997 -0.009778069587719701 -0.006178448206950643 -0.009778069587719701 0.03140084675238822" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.11856000       4.47535000       4.41204000       0.44491687       0.22177588       1.08043780
Cr       2.10344000       1.51846000       4.52306000      -1.11360839      -0.58859108       0.01127390
Cr       4.17776000       0.04748000       6.01941000       0.60495817      -1.42818240       0.53596125
Cr       4.22738000       0.01244000       3.02535000       0.76011832       0.59695770       0.56542260
O        2.29361000       0.03639000       3.10442000      -1.04512256      -0.14621285       0.31413381
O        4.07715000      -1.40718000       4.52817000       1.04827479       0.55592082      -0.21186888
O        3.99417000       1.41105000       4.65568000       1.77142700      -0.38725418      -1.27567732
O        2.07959000       2.94586000       3.16877000      -0.73961622       0.35575765      -1.02864270
O        2.21446000      -0.10787000       5.88905000      -0.56184121       0.74901940      -0.19592442
O        0.02250000       1.71557000       4.60557000       0.84655883      -0.20492909      -1.04233384
O        0.13469000       4.42486000       4.45915000      -0.46430981      -0.37194621       0.40651764
O        2.07691000       2.99622000       5.81123000      -0.93359035       0.33806224       0.58391210
Zn       1.07496000      -0.14175000       1.54157000      -0.11437262       0.93535954      -0.28310561
Zn       3.25408000       3.08688000       7.39262000      -0.50379282      -0.62573742       0.53989368
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.11725481 magmom=11.997971 free_energy=-98.11725481 stress="0.042600337643124354 -0.0064733882428151335 -0.0010430296187729769 -0.0064733882428151335 0.010785384929266846 0.023095224053090863 -0.0010430296187729769 0.023095224053090863 0.015444844075707537" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.12358000      -1.46336000       4.40018000      -0.14004840      -0.90169267       1.39873462
Cr       2.05866000       1.53389000       4.49661000       0.91319468      -0.06373406       0.61711531
Cr       4.20749000       0.01362000       6.08606000      -0.47634021      -0.45925160      -1.81650338
Cr       4.21146000      -0.01998000       3.05753000       0.96419827       1.36339797      -0.12972903
O        2.21426000       0.01021000       3.15703000      -0.18112842       0.46673433      -0.77018399
O        4.19153000      -1.36745000       4.46572000      -0.41526568      -0.31481255       0.50345353
O        4.08818000       1.33838000       4.64056000       0.20302552       0.37380957      -1.15711847
O        1.97687000       2.95011000       3.13309000       0.35392384       0.65262876      -0.46895097
O        2.18665000      -0.00348000       5.79162000      -0.16773784      -0.00252609       0.68338693
O        0.04634000       1.69149000       4.54109000       0.26037586      -0.43769445       0.19242388
O        0.04159000       4.35570000       4.49218000       0.28812899       0.47848575       0.50270551
O        2.03196000       3.14768000       5.79710000      -0.28101498      -1.19160066       0.66790336
Zn       1.12772000      -0.13835000       1.48763000      -0.48242165       0.59600998      -0.21512013
Zn       3.25027000       3.05258000       7.44925000      -0.83888998      -0.55975428      -0.00811717
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.87808183 magmom=11.9985951 free_energy=-97.87808183 stress="0.022677568064785485 -0.0003677222113663238 0.00314875762416318 -0.0003677222113663238 0.015440209299551404 0.003273914393645857 0.00314875762416318 0.003273914393645857 0.008768666642373715" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.11931000      -1.45676000       4.48209000      -0.73567307      -0.21462286      -0.19580767
Cr       2.06957000       1.54692000       4.49660000       1.32039070       0.36066431      -0.75851241
Cr       4.21050000      -0.04245000       6.04573000      -0.24212607       1.13165189      -1.08489917
Cr       0.01068000       3.01614000       0.07769000      -0.89528796      -0.81931455      -1.74880719
O        2.13388000       0.04598000       3.15324000       0.57076670      -0.22849017      -0.14725627
O        4.18487000      -1.32553000       4.48316000      -0.64583479      -0.98443135       0.63932696
O        4.21228000       1.30105000       4.41521000      -0.97793936       1.55790070       1.94391796
O        1.90802000       3.08127000       3.07246000       1.24005898      -0.35589773       0.70864586
O        2.16814000       0.09498000       5.77776000       0.56608832      -0.88105562       0.69510691
O        0.16092000       1.65166000       4.50305000      -1.55260214      -0.60082824       0.28469283
O        0.03859000       4.30961000       4.58027000       0.19088475       0.83192711      -0.89515691
O        1.91868000       3.07295000       5.86176000       2.00684621      -0.32623985       0.11867044
Zn       1.15404000      -0.09716000       1.42141000      -0.61593296       0.46873961       0.58654156
Zn       3.19803000       2.98302000       7.50972000      -0.22963930       0.05999674      -0.14646290
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.83163828 magmom=12.0005829 free_energy=-97.83163828 stress="0.00899698050942874 0.0023322537050466993 0.006273128099311235 0.0023322537050466993 0.039454183558387375 -0.028335569924451617 0.006273128099311235 -0.028335569924451617 0.026354804927134788" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.06949000       4.52599000       4.57872000       0.35686852       0.30692012      -0.86091099
Cr       2.15220000       1.56955000       4.46223000      -0.75634380      -0.50147976       0.05584090
Cr       4.21221000      -0.04046000       5.92681000       1.25653466       1.03797791       2.07434135
Cr       0.02498000       3.03749000       6.00355000      -0.93165274      -1.52109593      -0.13252678
O        2.19590000       0.05924000       3.15640000       0.36349428      -0.22320396      -0.40606021
O        4.01231000      -1.39896000       4.60202000       1.57253831      -0.06983263      -1.36993292
O        4.14510000       1.44205000       4.43223000       0.32962458      -0.65910221       0.28151249
O        2.00900000       3.16281000       3.18708000      -0.32754399      -1.44103910      -0.45354684
O        2.28595000       0.06001000       5.83354000      -0.77211355       0.09924177       0.04812656
O        0.09521000       1.55523000       4.49822000       0.21905595       1.15194883       0.02695134
O        0.11371000       4.35564000       4.53286000      -0.53296140      -0.27893764      -0.11117801
O        2.06122000       2.89506000       5.92337000      -0.79710861       1.08233645      -0.27620644
Zn       1.14881000      -0.01401000       1.37488000      -0.57622900       0.40067072       1.23499817
Zn       3.11721000       2.89795000       7.57749000       0.59583679       0.61559545      -0.11140863
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.54819035 magmom=11.9994211 free_energy=-97.54819035 stress="-0.005611243812502398 0.007299602626931555 0.006558743183228455 0.007299602626931555 0.020590765694438472 -0.0075417425726550715 0.006558743183228455 -0.0075417425726550715 0.01782467063196832" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.05036000       4.52553000       4.61702000       1.86468691      -0.20770683      -1.10937041
Cr       2.19648000       1.55553000       4.43771000      -1.18118633      -1.63905520       1.79902195
Cr       0.03819000       3.01078000       2.91142000       0.01204162      -0.26377387       1.28418318
Cr       4.22412000      -0.03037000       8.90546000       0.78128280      -0.23126345       1.63416366
O        2.33954000       0.02599000       3.13535000      -1.95460695      -0.04622097      -0.37892845
O        4.06672000      -1.41727000       4.52369000       0.70191217       0.74516677      -0.44466926
O        4.11148000       1.45573000       4.53822000       1.52644675      -0.43149088      -0.89148104
O        2.04482000       3.01011000       3.27578000      -0.22043300       1.03228059      -1.81523293
O        2.32225000       0.01927000       5.85772000      -0.96690709       0.37105892       0.01475993
O        0.06814000       1.68696000       4.48535000       0.28455305      -1.12501320      -0.59463678
O        0.12529000       4.33005000       4.46791000      -0.77914810       0.54808225       0.24227408
O        2.06672000       2.90697000       5.88617000      -0.66682321       0.86429939       0.38569775
Zn       1.10997000       0.09584000       1.39147000      -0.17626674      -0.45803966       0.86279531
Zn       3.06064000       2.84055000       7.63909000       0.77444811       0.84167614      -0.98857700
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.45939962 magmom=12.0009445 free_energy=-97.45939962 stress="0.027839192197005504 0.012148388971174283 0.012245834232809697 0.012148388971174283 0.0062639928205847906 0.021431914643002637 0.012245834232809697 0.021431914643002637 -0.005180952818956526" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.13049000      -1.47456000       4.58208000      -0.30910853       0.07129757      -1.38879376
Cr       2.18084000       1.46740000       4.50030000      -0.28318914       0.71299721      -0.39198931
Cr       0.10261000       3.05737000       2.97332000      -1.62380577      -0.43837651      -0.74724184
Cr       4.20111000      -0.11557000       8.88468000       0.21419012       2.73346656       0.19609009
O        2.22098000      -0.01124000       3.09336000      -0.19918849      -0.00430912       0.47445898
O        4.23306000      -1.25180000       4.37278000      -1.08881226      -1.30697268       1.78995076
O        0.02564000       4.33755000       1.49579000      -0.93712014       0.81083075      -0.54048539
O        2.00543000       2.95434000       3.15390000       0.68643623       0.67230211       1.16716486
O        2.22121000       0.02773000       5.82749000       0.49872244       0.00024878       0.38373279
O        0.12498000       1.68308000       4.39605000      -0.14284660      -1.68444804       0.13398733
O        0.05609000       4.33668000       4.46797000       0.57899713       0.40081050       0.13761689
O        1.92958000       3.07238000       5.84597000       1.37523348      -1.21430122       0.48403952
Zn       1.06049000       0.18068000       1.45898000       0.24424944      -1.55327077       0.29360441
Zn       3.04750000       2.82772000       7.64479000       0.98624211       0.79972487      -1.99213535
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.74893536 magmom=11.997799 free_energy=-97.74893536 stress="0.03661907285896154 0.012795889525440265 0.00041463801267321556 0.012795889525440265 0.01720094495339674 0.007209105781504112 0.00041463801267321556 0.007209105781504112 0.01601806522253804" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.19306000      -1.48186000       4.48617000      -1.30860402      -0.30092117       1.11987227
Cr       2.14192000       1.41795000       4.54251000      -0.03437332       1.79865390      -1.14856551
Cr       0.07869000       3.07278000       2.99704000      -0.80875161      -0.86562312      -0.69234728
Cr       4.20796000      -0.05895000       8.89504000       0.49974700       0.71476067       0.38784985
O        2.10468000      -0.02817000       3.16642000       1.34616032       0.15141814      -0.75524257
O        4.16204000      -1.23676000       4.49223000       0.16230881      -0.84989996      -0.29531446
O        4.22061000       1.32934000       4.38372000      -0.50432858       0.60000819       0.62158234
O        2.03339000       3.03657000       3.21709000       0.54374160      -0.68498395      -0.81971575
O        2.23377000       0.01909000       5.81969000       0.33721675      -0.39090648       1.35598305
O        0.17018000       1.46238000       4.36458000      -0.81802998       1.36809555       0.89955370
O        0.12050000       4.35019000       4.48489000      -0.14370325      -0.13327669       0.06562240
O        1.99409000       3.03271000       5.84040000       0.25030694      -0.86834002       0.24848092
Zn       1.02419000       0.17987000       1.53830000       0.11534133      -1.28808579      -0.49875120
Zn       3.08283000       2.86182000       7.55233000       0.36296800       0.74910073      -0.48900776
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.82454307 magmom=11.999055 free_energy=-97.82454307 stress="-0.001223960638634729 0.005446328417676534 -0.0061576566914787936 0.005446328417676534 0.023689854649762723 -0.022871640089032565 -0.0061576566914787936 -0.022871640089032565 0.025128525767588086" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.17878000      -1.50698000       4.45145000      -0.53031450      -0.33030150       1.55269299
Cr       2.09313000       1.45673000       4.52155000       0.33681234      -0.45299149      -0.38426038
Cr       0.00796000       3.03721000       2.97876000       0.71745593      -0.75212894       0.36762468
Cr       0.01004000       3.05443000       5.93278000       0.14314978      -1.77334550       1.09586206
O        2.25776000      -0.01611000       3.17200000      -0.47131332       0.05300865      -0.82944624
O        4.07930000      -1.36324000       4.60155000       1.22088093       0.51130084      -1.02123535
O        4.06127000       1.38609000       4.39916000       1.35283006       0.13982644       0.86266895
O        2.10391000       3.01226000       3.18998000      -0.61403242      -0.56644335      -1.11629981
O        2.31745000      -0.02231000       5.96195000      -1.29656261       0.09096744      -0.48399206
O        0.12245000       1.52602000       4.51042000      -0.36885880       1.05325631      -0.14857407
O        0.18964000       4.29722000       4.49335000      -0.65350737       1.17396476      -0.46274246
O        2.07062000       2.84193000       5.83697000      -0.76737806       1.58395780       0.36787278
Zn       0.99713000       0.10710000       1.59332000       0.50134816      -0.90361807      -0.49845697
Zn       3.14314000       2.93425000       7.43050000       0.42948988       0.17254661       0.69828588
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.12387834 magmom=11.9973263 free_energy=-98.12387834 stress="0.009405266663094727 0.0014253032033757663 -0.008148890671916613 0.0014253032033757663 0.03517137414092518 -0.00939824530861111 -0.008148890671916613 -0.00939824530861111 0.03924272811982853" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.14188000       4.45220000       4.49012000       0.41613501       0.43999591      -0.50391911
Cr       2.07378000       1.48034000       4.48311000       0.47695340      -0.49327048       0.14335142
Cr       4.21292000      -0.02545000       5.98192000       0.52827565       0.67144136       0.74061509
Cr       0.04966000       3.08135000       6.01551000      -0.70181780      -0.38791951       0.34167161
O        2.33900000      -0.00928000       3.11260000      -1.41280922      -0.00281826       0.63862458
O        4.14684000      -1.35671000       4.52614000      -0.09162099      -0.08897382      -0.22075545
O        4.09648000       1.39401000       4.55541000       0.13694528      -0.16858826      -0.24640049
O        2.03689000       2.90971000       3.05030000      -0.12965301       0.54297883       0.58803755
O        2.23368000      -0.03468000       5.95532000      -0.58175388      -0.05449519      -0.98354010
O        0.06216000       1.76864000       4.58820000       0.10406213      -1.83436500      -1.14826699
O        0.16233000       4.36862000       4.45236000      -0.26292932       0.40860258       0.15833561
O        1.99434000       2.91863000       5.83424000       0.78008942       0.89783787       0.01837002
Zn       0.99955000       0.00341000       1.61372000       0.63701404      -0.02384726      -0.43002783
Zn       3.21355000       3.00546000       7.36149000       0.10110930       0.09342123       0.90390408
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.88828061 magmom=11.9986544 free_energy=-97.88828061 stress="0.03423948251885514 -0.005427779744818506 -0.00622647658222526 -0.005427779744818506 0.003089493022016765 0.02510628822552346 -0.00622647658222526 0.02510628822552346 0.010571044877401323" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.12612000       4.45600000       4.49053000      -0.18737587       1.07618730      -1.62648962
Cr       2.08455000       1.47783000       4.45888000      -0.14690901       0.52126090       0.82287985
Cr       4.20813000      -0.04307000       6.02242000      -0.46657150       0.92178589      -0.25622002
Cr       0.03756000       3.06502000       0.09121000      -0.53521410       0.05073738      -1.61619300
O        2.21535000      -0.00086000       3.19353000       0.26416708      -0.02566448      -0.90963940
O        4.16877000      -1.31932000       4.44208000      -0.01321037      -1.08515407       0.81094108
O        4.12940000       1.32611000       4.63208000      -0.32150673       0.63220557      -1.03299150
O        1.93647000       2.91719000       3.08049000       1.05571748       0.51810419       0.01374756
O        2.10171000      -0.04800000       5.75762000       0.52487988       0.40542531       1.55311957
O        0.06586000       1.72525000       4.49470000       0.18869012      -0.69546454       0.85681812
O        0.12344000       4.44043000       4.45231000      -0.36305929      -0.85787298       0.43151613
O        2.00612000       3.12358000       5.81355000       0.30010645      -1.74483153       0.97316481
Zn       1.03439000      -0.08463000       1.60503000       0.32755122       0.65648277      -0.74198663
Zn       3.27555000       3.06920000       7.35142000      -0.62726537      -0.37320170       0.72133305
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.03790122 magmom=11.9981776 free_energy=-98.03790122 stress="0.02921944700867277 -0.010976279950470739 -0.004707644289700024 -0.010976279950470739 0.010054506688505039 -0.0032196375686872093 -0.004707644289700024 -0.0032196375686872093 0.018338975452861634" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.09348000      -1.47352000       4.41848000       0.03733154      -0.76415458       1.76816449
Cr       2.09029000       1.50451000       4.48417000       0.32543144       0.78114628       0.63279936
Cr       4.18938000      -0.00431000       6.05510000      -0.09221290      -0.59312246      -0.94419299
Cr       4.23045000       0.03001000       3.07231000       0.61362469      -1.07173300      -0.89684308
O        2.14410000       0.02371000       3.16798000       0.67004943      -0.07355068      -0.77983706
O        4.13433000      -1.39883000       4.49993000      -0.14018599       0.32990185       0.18286796
O        4.06810000       1.30587000       4.50946000       0.62255433       0.69304628       0.59752927
O        1.97506000       3.03277000       3.17946000       0.22866260      -0.35230057      -1.18363640
O        2.10556000      -0.00315000       5.78339000       0.66574627      -0.16748004       1.03722653
O        0.16707000       1.60800000       4.50907000      -0.79574921       1.29508801       0.32515212
O        0.05218000       4.30868000       4.53412000      -0.16418000       0.83327352      -0.18312628
O        2.04157000       3.06080000       5.87514000      -0.43419074      -0.30233862      -0.25017256
Zn       1.09307000      -0.14412000       1.54747000      -0.47495245       0.79132137      -0.79677168
Zn       3.30488000       3.10951000       7.38780000      -1.06192900      -1.39909734       0.49084031
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.27738988 magmom=11.9991765 free_energy=-97.27738988 stress="-0.009647499301470273 -0.004450494856453219 0.0065450899257061485 -0.004450494856453219 0.020056679839676267 -0.03134632054169093 0.0065450899257061485 -0.03134632054169093 0.01508060488233533" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.05187000      -1.42335000       4.41439000       0.19936374      -0.56175663       1.82069423
Cr       2.12059000       1.58622000       4.55478000       0.84160865      -1.03299126      -1.51457776
Cr       4.16795000       0.02174000       6.03647000       1.92816046      -0.35835181      -0.75808993
Cr       4.20282000      -0.07344000       3.00011000       0.10593753       0.97121896       2.19605505
O        2.23024000       0.02542000       3.06136000      -0.77350763      -0.10916924       0.95041931
O        4.01422000      -1.41128000       4.62494000       0.69012008       0.14380361      -0.83539096
O        4.07052000       1.35043000       4.42361000       0.62532606      -0.08219337       0.92593994
O        2.05364000       3.12914000       3.14453000      -0.56820319      -0.84321641      -0.31555241
O        2.29475000       0.05115000       5.97409000      -1.52582526      -0.10423922      -1.92740546
O        0.17907000       1.71364000       4.57812000      -1.08360432      -1.83025136      -1.50648995
O        4.21035000       1.25037000       7.58005000       0.87026168       2.00347252      -0.84090609
O        1.96988000       2.88412000       5.90762000       0.56995890       1.82631259       0.70038559
Zn       1.14213000      -0.17579000       1.42594000      -1.21884745       0.64662496       0.95713102
Zn       3.28058000       3.08496000       7.47054000      -0.66074925      -0.66926334       0.14778744
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.70193678 magmom=11.9991313 free_energy=-97.70193678 stress="-0.006749434831098992 -0.0006901142518531501 0.008890726637171512 -0.0006901142518531501 0.025331995438639225 0.0034290157518693464 0.008890726637171512 0.0034290157518693464 0.029252914411269884" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.02723000      -1.41110000       4.51513000       0.43350171      -0.71004580       0.23221398
Cr       2.19920000       1.63267000       4.55725000      -1.12744863      -0.90499222      -1.33642944
Cr       0.00342000       3.01980000       2.97425000       0.29873675       0.04597705       0.81684784
Cr       4.18431000      -0.13333000       3.01811000       0.23964560       1.50912231      -0.16854840
O        2.24191000      -0.01415000       3.16356000      -0.85675463       0.71297091      -0.72864212
O        3.98899000      -1.34995000       4.58589000       1.46864038      -0.95226993      -0.82698583
O        4.15633000       1.34955000       4.50688000       0.04634093       0.17191157      -0.47760854
O        1.99968000       3.08918000       3.12716000       0.04942202      -0.31457032       0.79059984
O        2.28575000       0.10227000       5.81429000      -1.01157030      -0.08436446       0.55965121
O        0.02571000       1.64461000       4.43342000       1.03159146       0.44620946       0.60528025
O        0.08120000       4.45424000       4.48787000      -0.16655442      -1.34770859       0.27295878
O        1.94028000       2.97521000       5.96335000       0.27537346       0.52557349      -0.55388576
Zn       1.13776000      -0.17040000       1.33194000      -0.12556042       0.89610375       1.27409720
Zn       3.21240000       3.01648000       7.57128000      -0.55536389       0.00608278      -0.45954902
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.35557874 magmom=11.9994896 free_energy=-97.35557874 stress="0.020631784174640233 -0.0015702450200177083 0.008725084724441886 -0.0015702450200177083 0.009268097179314427 0.03393908070687534 0.008725084724441886 0.03393908070687534 0.002354960215382516" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.04342000      -1.42986000       4.60334000       1.21051184       0.16448108      -1.74501089
Cr       2.21221000       1.61644000       4.49277000      -1.65624132      -1.26176153       0.47614873
Cr       0.08581000       3.00891000       2.95446000      -1.91025937      -0.28455243       0.49528527
Cr       4.17914000      -0.09815000       3.03096000       0.29217519       1.38103361      -1.76290525
O        2.15919000       0.02623000       3.18430000       0.50948149       0.08687746      -0.80767632
O        4.17403000      -1.38492000       4.42690000      -0.32756896      -0.44353679       1.12235418
O        4.18864000       1.33785000       4.51764000      -0.09246195       0.27421183      -0.66942791
O        1.96275000       3.01729000       3.24874000       1.60538863       0.97357649      -1.45895908
O        2.12645000       0.12735000       5.71758000       1.29066238      -0.28748096       1.56764951
O        0.05700000       1.66253000       4.39243000       0.18778351      -0.17446413       1.07766290
O        0.15512000       4.42193000       4.44096000      -1.81770107      -0.46516287       0.56043998
O        1.94863000       3.12757000       5.90475000       0.53391252      -1.21275652       0.65980111
Zn       1.12180000      -0.12181000       1.31448000      -0.19381485       0.80379690       1.42270287
Zn       3.13103000       2.95562000       7.63635000       0.36813196       0.44573787      -0.93806509
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.98804788 magmom=12.0008863 free_energy=-97.98804788 stress="0.04393467325397138 0.00163634939866425 0.01442514845114884 0.00163634939866425 0.01866972014924561 -0.007531474154188332 0.01442514845114884 -0.007531474154188332 0.004278853380457467" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.11275000      -1.44095000       4.58732000       0.25918410      -0.36918944      -1.27908010
Cr       2.13207000       1.53251000       4.45584000       0.34724836       0.29522724       0.92342408
Cr       0.06612000       2.98347000       2.97317000      -0.46291729       0.25702958      -0.17879237
Cr       4.19768000      -0.00233000       8.95598000       0.64839398      -0.27304118       0.77228791
O        2.20393000       0.07336000       3.09941000      -0.29231703      -0.73645531       0.28598329
O        0.00651000       1.61168000       1.44952000      -1.11806373       0.58104085       0.56301679
O        4.14577000       1.33032000       4.42516000       0.24259648       0.46919678       0.60190536
O        2.10443000       3.08368000       3.20094000      -1.22592169      -0.05925868       0.57880480
O        2.25009000       0.06704000       5.83074000       0.43285649      -0.30551017      -0.13835034
O        0.15455000       1.70357000       4.53793000      -0.58448938      -1.30148569      -1.04579074
O        4.23513000       1.27866000       7.49284000       0.86660418       1.41847531      -0.34778623
O        2.01972000       3.06212000       5.87980000       0.19382431      -0.27021199       0.18555594
Zn       1.09634000      -0.04072000       1.37654000      -0.34680517      -0.00916800       0.86473956
Zn       3.08076000       2.92480000       7.63704000       1.03980640       0.30335069      -1.78591795
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.88127754 magmom=12.0001677 free_energy=-97.88127754 stress="0.0012523940331859824 0.0022052617321527204 0.0008670507308403735 0.0022052617321527204 0.023690940703558167 -0.025613262462605025 0.0008670507308403735 -0.025613262462605025 0.015989953765027504" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.19025000      -1.47088000       4.50463000      -1.08066522      -0.14720800       0.57650850
Cr       2.07792000       1.46077000       4.47756000       1.63018468       0.59901688       0.55485652
Cr       0.02446000       2.98255000       2.99275000       1.11583599       1.01615031       0.50580988
Cr       0.00941000       3.06419000       5.92650000       0.19268844      -1.22434008       1.26926360
O        2.25001000       0.00842000       3.10786000      -0.49073448      -0.01670506      -0.13838490
O        4.11018000      -1.27707000       4.54944000       1.49218908      -1.31889840      -1.24145898
O        4.12306000       1.36771000       4.42918000       0.41616500       0.47864685       0.32906552
O        2.02934000       3.11458000       3.22707000       0.08125532      -1.48472378      -1.17118191
O        2.40334000      -0.04152000       5.87457000      -3.01178166       0.51427596       0.20884707
O        0.15571000       1.58715000       4.52971000      -1.02165161       0.09268512      -0.28722932
O        0.02153000       4.33048000       4.49204000       0.94188663       0.70048963      -0.31556175
O        2.07913000       2.95243000       5.84643000      -0.59269430       0.47723310       0.01287607
Zn       1.05610000       0.03595000       1.47830000      -0.06779270      -0.21050029      -0.04940005
Zn       3.08187000       2.91611000       7.55878000       0.39511484       0.52387777      -0.25401027
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.20662039 magmom=11.9993713 free_energy=-98.20662039 stress="0.015518548059692173 0.007256577251885463 -0.0039236881305015235 0.007256577251885463 0.03737961812231183 0.0025578479218812482 -0.0039236881305015235 0.0025578479218812482 0.03833175504042407" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.20917000      -1.51902000       4.44765000      -0.80183889      -0.19874152       0.53421130
Cr       2.10628000       1.43029000       4.52924000      -0.51089605      -0.01485113      -0.66819605
Cr       0.01180000       3.02760000       3.02486000      -0.88976991      -0.49203822      -0.42984649
Cr       0.06107000       3.06425000       5.97014000      -0.94044862      -0.57773564       0.01873057
O        2.25526000      -0.04658000       3.15492000       0.22731994       0.61673627      -0.49779333
O        4.16592000      -1.32035000       4.47843000       0.21495525       0.45977230       0.05259679
O        4.14568000       1.41671000       4.49718000      -0.09090039      -0.50229524       0.10383915
O        1.94436000       2.91464000       3.13821000       1.28807251       0.24835117      -0.39740268
O        2.15247000      -0.04672000       5.88660000       0.96532159       0.23003112      -0.18834589
O        0.04801000       1.55331000       4.44613000       0.41485805       1.00559067       0.45819671
O        0.23132000       4.43496000       4.44956000      -1.18243985      -0.67906565       0.31941547
O        2.00416000       2.94391000       5.78349000       0.61174258       0.34580769       0.74052916
Zn       1.01760000       0.09265000       1.56958000       0.46103471      -0.67620097      -0.19400553
Zn       3.10685000       2.93312000       7.46574000       0.23298908       0.23463916       0.14807080
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.78785043 magmom=11.9997122 free_energy=-97.78785043 stress="0.02927672648635868 0.004247530348184694 -0.00885713082176564 0.004247530348184694 0.012839179958654407 0.030455281138502557 -0.00885713082176564 0.030455281138502557 0.011293928425297368" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.17654000       4.42916000       4.42416000       0.39914480       0.50234849       0.06041152
Cr       2.11243000       1.41736000       4.53853000      -0.65357658       1.08631515      -1.19302573
Cr       4.21300000       0.04528000       6.02989000       0.29070944      -1.02055382      -0.79312005
Cr       0.05847000       3.03151000       6.01757000      -0.51625116       0.57473262      -0.95373386
O        2.30478000      -0.00860000       3.16494000      -0.73459742      -0.33895225      -0.50137751
O        4.22451000      -1.27092000       4.41398000      -0.89455206      -0.94989521       1.25682455
O        4.12276000       1.33866000       4.57268000       0.36889248       1.00979682      -0.39308536
O        2.03431000       2.77702000       3.02434000      -0.07875823       1.45254898       0.80392154
O        2.08230000      -0.00606000       5.82408000       0.99981049      -0.78311200       0.86602363
O        0.04359000       1.72865000       4.45438000       0.13140169      -1.36080640       0.63916456
O        0.23765000       4.35691000       4.46415000      -1.25818007       0.57634295       0.06814073
O        2.00187000       2.99253000       5.80015000       0.91448093      -0.18530594       0.13177334
Zn       1.00602000       0.10711000       1.64313000       0.46289841      -0.79348149      -0.58603976
Zn       3.14662000       2.96598000       7.38774000       0.56857727       0.23002208       0.59412242
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.83384515 magmom=12.0042615 free_energy=-97.83384515 stress="0.021578692574316213 0.0030767175016813233 -0.012532506085361548 0.0030767175016813233 0.009409381646370858 -0.004901781100811829 -0.012532506085361548 -0.004901781100811829 0.004333744613332958" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.13886000       4.41037000       4.41525000      -0.56841673       1.17020709       0.69371257
Cr       2.08267000       1.46579000       4.47193000       1.14077177       0.13748814       0.67324550
Cr       4.18470000      -0.00737000       5.99424000       0.91077230       0.28754918       0.74953041
Cr       0.01344000       3.01613000       0.03204000       0.36197852       0.69765471       0.17984304
O        2.25875000      -0.01366000       3.13498000      -0.18132679      -0.11313044       0.25683353
O        4.07505000      -1.31442000       4.55349000       1.26732191      -1.06128223      -0.84146458
O        4.11561000       1.36752000       4.57799000       0.26362275       0.25094713      -0.71426634
O        2.11081000       2.94323000       3.10347000      -0.74886687       0.00249281      -0.42912572
O        2.27473000      -0.07706000       5.82829000      -1.75379577       0.40197440       0.41644142
O        0.11882000       1.72970000       4.58446000      -0.42135262      -1.52541468      -0.92697720
O        0.00413000       4.29395000       4.48693000       1.04352795       0.68317818       0.04713415
O        2.12555000       3.01860000       5.78611000      -1.24914503      -0.48529065       0.08321266
Zn       1.02109000       0.07033000       1.69876000      -0.24599717      -0.41594176      -1.50927261
Zn       3.23572000       3.02357000       7.33031000       0.18090577      -0.03043186       1.32115316
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.32669861 magmom=12.0004176 free_energy=-97.32669861 stress="0.009500147794192556 -0.009989258089416257 -0.009237166101331741 -0.009989258089416257 0.0036659762623843677 -0.03009279576550416 -0.009237166101331741 -0.03009279576550416 0.02359379738116823" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.06820000       4.46987000       4.46748000      -0.10027603       0.78687153       1.68754499
Cr       2.11030000       1.54474000       4.41726000       0.95948026      -0.70113412       1.19136705
Cr       4.19077000      -0.06289000       5.98269000       0.38748244       0.58136477       0.55906226
Cr       4.21048000       0.03439000       3.02493000       0.60028841      -1.29496463      -0.13605910
O        2.21051000      -0.03462000       3.20039000       0.21596536       0.44359238      -0.46664676
O        4.05472000      -1.51703000       4.61910000       0.48078209       1.52145256      -0.76986552
O        4.12288000       1.39441000       4.45102000      -0.05092029      -0.79790834       0.51959560
O        2.01793000       3.13597000       3.16100000      -0.43235107      -1.95214996      -1.76241166
O        2.26534000      -0.09414000       5.90419000      -1.01842502       0.59904973      -0.08263912
O        0.18451000       1.51928000       4.60758000      -0.12537446       2.32857531      -0.57269719
O        4.17082000       1.29182000       7.51396000       0.90600242       0.20705557      -0.40911821
O        2.02136000       2.96883000       5.74891000      -0.27067493       0.27998487       1.45708604
Zn       1.03404000      -0.00396000       1.68314000       0.41494898      -0.34246755      -1.39498674
Zn       3.35342000       3.08918000       7.32407000      -1.96692815      -1.65932211       0.17976836
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.47646156 magmom=12.0003853 free_energy=-97.47646156 stress="-0.011167201267152583 -0.0038553036661562057 -0.0033603460380739565 -0.0038553036661562057 0.01978742285240067 -0.014367431899303371 -0.0033603460380739565 -0.014367431899303371 0.02521224450262556" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.00270000       4.56241000       4.59679000       1.01061522      -1.27920740      -0.92392764
Cr       2.18522000       1.59187000       4.43754000      -1.10985113      -0.40911269       0.76503094
Cr       4.21012000      -0.07707000       5.99995000      -0.81245876       0.87439092      -0.80257973
Cr       4.19637000      -0.01257000       3.00603000      -0.10726587      -1.33849194       0.12122854
O        2.22469000       0.00947000       3.24545000      -0.90546471      -0.15085565      -1.03160484
O        4.08995000      -1.43409000       4.54066000      -0.47240731      -0.06121600      -0.02776328
O        4.10318000       1.25334000       4.42956000       0.62687785       1.43927881       1.27178681
O        1.86448000       3.01205000       3.01476000       2.28146424       0.29692258       0.66213905
O        2.10001000      -0.00025000       5.93080000       0.83903043       0.22448701      -0.35026364
O        0.21863000       1.69038000       4.48456000      -1.27501955      -1.06616847       0.16335854
O        0.06455000       4.29180000       4.49080000      -0.75480719       1.10809404      -0.05237991
O        1.87522000       2.97025000       5.89644000       2.21715527       0.65568772      -0.18737106
Zn       1.05900000      -0.09279000       1.59476000      -0.19911167       0.34610473      -0.09549793
Zn       3.38229000       3.08355000       7.33761000      -1.33875682      -0.63991365       0.48784415
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.67796543 magmom=11.9992976 free_energy=-97.67796543 stress="0.02711003411615879 -0.003896190812522934 -0.0074194872311046526 -0.003896190812522934 0.007113059691452465 0.019281090448427046 -0.0074194872311046526 0.019281090448427046 0.01778987377544437" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.00502000      -1.41499000       4.65054000       1.10068606      -0.60348062      -2.44327816
Cr       2.18796000       1.60395000       4.49007000      -1.10854954      -0.49871782      -0.34673452
Cr       4.21202000      -0.03183000       5.97343000       0.76789092       0.93326227       0.23349289
Cr       4.18963000      -0.10040000       3.00274000      -0.17361948       1.78776515       0.11080167
O        2.14683000       0.03093000       3.16523000       0.41848354      -0.10218448       0.18956469
O        4.02363000      -1.31527000       4.48559000       0.44693171      -1.37699282       0.48641080
O        4.13417000       1.30326000       4.57018000       0.04881269       0.50628973      -1.10688915
O        2.01710000       2.92167000       3.04619000       0.02073899       0.94996578       0.57825373
O        2.12655000       0.09186000       5.85395000       0.34481339       0.08240964       0.78176905
O        0.09934000       1.72689000       4.43609000       0.24874339      -1.09499443       0.79567907
O        0.10280000       4.39707000       4.47532000      -0.62968677      -0.88580480       0.40645551
O        2.02322000       3.07644000       5.93614000      -0.60299724      -0.47228534      -0.76582562
Zn       1.07361000      -0.14808000       1.51504000      -0.11591178       0.89352421       0.16654523
Zn       3.33498000       3.04127000       7.37324000      -0.76633588      -0.11875646       0.91375480
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.02954731 magmom=12.0001495 free_energy=-98.02954731 stress="0.03468199009935272 -0.006687887209744511 -0.000396537037023278 -0.006687887209744511 0.010610855925179657 0.015918270101373335 -0.000396537037023278 0.015918270101373335 0.01922740162980164" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.06890000      -1.43025000       4.56320000       0.24007872      -0.12176139      -0.96524452
Cr       2.12538000       1.58460000       4.51429000      -0.14531614      -0.66941124      -0.32564752
Cr       0.01629000       3.05487000       2.95980000       0.34702332      -0.95632821       1.12997283
Cr       4.17051000      -0.09478000       3.01120000       0.40503500       1.43773417      -0.07048457
O        2.17710000       0.02982000       3.15446000      -0.06642097      -0.02688421      -0.10700219
O        4.04151000      -1.36716000       4.51485000       1.10143418       0.02335556       0.19665319
O        4.11957000       1.39205000       4.53198000       0.07837845      -0.64668765      -0.59953724
O        2.13754000       3.00468000       3.21594000      -1.14750554       0.78325701      -1.18241130
O        2.25509000       0.12915000       5.85270000      -0.50196694      -0.70215291       0.64094190
O        0.05874000       1.62824000       4.54217000       0.56736906       0.40222578      -0.72767173
O        0.07207000       4.32299000       4.52577000      -0.05887847       0.19576560      -0.11837618
O        2.05217000       3.08824000       5.79964000      -0.55850843      -0.78383252       1.63289975
Zn       1.08250000      -0.14535000       1.45432000       0.28829479       1.30236381       0.23930337
Zn       3.24650000       2.99194000       7.44834000      -0.54901704      -0.23764381       0.25660422
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.89487375 magmom=12.0001059 free_energy=-97.89487375 stress="0.010112709566258577 -0.001401895259761364 0.005793015176669841 -0.001401895259761364 0.019186607282192594 -0.02402315327805837 0.005793015176669841 -0.02402315327805837 0.012569977216334625" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.15466000      -1.45570000       4.44493000       0.04677272       0.31866380       3.01258100
Cr       2.06167000       1.53294000       4.51737000       1.16536037      -0.32207972       0.20866546
Cr       0.06905000       3.08908000       3.00208000      -1.21190927      -1.49572769      -0.42206641
Cr       4.17708000      -0.01403000       3.01230000       1.39108083      -0.61432039      -0.01272645
O        2.23311000       0.01631000       3.16731000      -1.04853419       0.07541795      -0.68869461
O        4.20447000      -1.37598000       4.56653000      -0.36961393       0.18840762      -0.46436033
O        4.08592000       1.34029000       4.40950000       0.59096038       0.98729273       0.98420498
O        2.02193000       3.15645000       3.20369000       0.51251453      -1.81996924      -1.52210112
O        2.32693000       0.03511000       5.90060000      -0.71104159      -0.09632971      -0.70430852
O        0.13841000       1.64485000       4.54315000      -1.09340050      -0.47135842      -0.57650039
O        0.06754000       4.26710000       4.54426000       0.06935257       2.05003064      -0.28467277
O        1.95589000       2.97656000       5.86059000       0.73492802       0.52255033       0.44254609
Zn       1.10064000      -0.07824000       1.40971000      -0.30916351       0.37062067       0.50687452
Zn       3.13420000       2.93569000       7.53583000       0.23269358       0.30680145      -0.47944146
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.01179498 magmom=11.9995051 free_energy=-98.01179498 stress="0.010840897030021125 0.0036489690800011955 0.010533981878709985 0.0036489690800011955 0.0434676719881394 -0.009898469971482436 0.010533981878709985 -0.009898469971482436 0.026049325915865968" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.22953000      -1.47859000       4.47216000      -1.29542119      -0.89672412       0.06137107
Cr       2.06171000       1.46773000       4.52926000       0.53898459       0.44619731      -0.69599594
Cr       0.04212000       3.04068000       3.02428000      -0.88236539       0.22676003      -0.48296688
Cr       0.01350000       3.04493000       6.00113000      -0.44681572      -0.12502142      -0.47035312
O        2.17995000      -0.00429000       3.12758000       0.61794138       0.15725511      -0.08192518
O        0.00563000       1.69313000       1.52186000      -0.51327579      -0.44777087      -0.43410838
O        4.12874000       1.38333000       4.46238000      -0.11598469       0.34611326       0.32530398
O        1.95135000       3.04633000       3.06369000       0.63887149      -0.13212071       2.21095006
O        2.28684000      -0.05737000       5.79617000      -0.42400966       0.63651224       0.78461972
O        0.09352000       1.64247000       4.45210000      -0.30286934       0.09344309       0.68270537
O        0.12302000       4.46479000       4.50609000       0.51418817      -1.10303127       0.07633529
O        1.96202000       2.93762000       5.94414000       0.68897643       0.44886979      -1.26532856
Zn       1.10377000       0.00538000       1.39571000      -0.25564025      -0.17393432       0.52835358
Zn       3.04788000       2.90019000       7.58668000       1.23741997       0.52345188      -1.23896101
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.72911759 magmom=12.0003195 free_energy=-97.72911759 stress="0.02550113505563394 0.004983871476050439 0.004632815872880325 0.004983871476050439 0.01582274422862431 0.02019744737246387 0.004632815872880325 0.02019744737246387 0.008472295047734602" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.22586000      -1.54151000       4.51557000      -0.79141091       0.57091203      -1.46073254
Cr       2.09719000       1.42358000       4.50399000      -0.25785766       0.34042294      -0.11965848
Cr       4.20231000      -0.00764000       6.01442000       0.85311087       0.82519608      -0.02768435
Cr       0.08020000       3.09934000       5.96760000      -1.20711195      -0.25979080       0.10312565
O        2.26027000      -0.00043000       3.11516000       0.08215124       0.14500223      -0.38556680
O        4.15498000      -1.25856000       4.39654000       1.10639552      -0.77296075       0.85366264
O        4.13921000       1.44395000       4.58042000       0.21227139      -0.48853562      -0.71423598
O        1.97788000       2.88047000       3.29471000       0.50861751       1.05391110      -2.46235417
O        2.19694000      -0.03082000       5.77520000       0.37466534      -0.10970511       1.30761432
O        0.01460000       1.68975000       4.47722000       0.11104715      -0.78291124       0.56511008
O        0.26677000       4.44302000       4.48087000      -1.81359163      -0.31512097       0.10687622
O        2.06354000       2.98159000       5.78382000       0.19056431      -0.32087039       1.75298529
Zn       1.09120000       0.08574000       1.41475000      -0.23034904      -0.36669891       0.73978102
Zn       3.02007000       2.89206000       7.57860000       0.86149786       0.48114941      -0.25892290
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.66122073 magmom=11.9981978 free_energy=-97.66122073 stress="0.03238080531601776 0.011382011953772232 0.003619420926954023 0.011382011953772232 0.01969601117649763 0.005262870491637622 0.003619420926954023 0.005262870491637622 0.0038711681717731386" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.16177000       4.41152000       4.47243000       0.78699306       1.26045744      -0.39894498
Cr       2.13134000       1.40174000       4.46667000      -0.40510159       1.12374952       1.19573965
Cr       4.16190000      -0.02455000       6.00528000       1.42397078      -0.46658404       0.32754692
Cr       0.08083000       3.12294000       5.94738000       0.06085397      -2.08216757       1.77117323
O        2.39104000       0.04638000       3.09265000      -1.91718872      -0.63404923      -0.04307065
O        4.18081000      -1.30323000       4.42896000      -0.50875236       0.17265215       0.64440267
O        4.14569000       1.36710000       4.56738000       0.40040188       0.47347772      -0.43972505
O        2.07130000       2.89615000       3.19164000      -0.81671470       0.34611326      -0.32071031
O        2.21465000      -0.00137000       5.92539000      -0.14874077      -0.55553063      -1.21574768
O        0.00578000       1.66202000       4.60463000       0.89851045      -0.60166705      -1.10709265
O        0.14161000       4.28521000       4.46347000       0.00225448       1.75610492      -0.51384638
O        2.16594000       2.99098000       5.83155000      -1.02328687      -0.21912362      -0.24686049
Zn       1.06035000       0.15903000       1.48673000       0.11477918      -1.07820207       0.56174705
Zn       3.04698000       2.91473000       7.54360000       1.13202122       0.50476922      -0.21461133
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.86374502 magmom=11.9989812 free_energy=-97.86374502 stress="0.014690294424748106 0.009042926361492943 -0.0025356017166019555 0.009042926361492943 0.022313834870558113 -0.03344159782037434 -0.0025356017166019555 -0.03344159782037434 0.024208426359781272" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.11863000       4.43817000       4.38207000      -0.51032618       0.77928578       1.35606091
Cr       2.15672000       1.43346000       4.49243000       0.24121622       0.61231289       0.23756760
Cr       4.20077000      -0.05486000       6.01597000       0.48918806       0.64619988       0.29122043
Cr       0.05392000       3.02204000       6.00612000      -0.25723144      -0.60898318      -0.59337345
O        2.25478000       0.01043000       3.11560000       0.02123439      -0.39497416       0.04890056
O        4.10323000      -1.31823000       4.60015000       0.03580507      -0.89988020      -1.76109219
O        4.18349000       1.29922000       4.45866000      -0.15500555       1.11852506       0.63787095
O        1.98815000       3.05286000       3.00811000      -0.00730933      -0.89941161       1.16957136
O        2.26425000      -0.06866000       5.85727000      -1.26938774       0.21704420      -0.02448802
O        0.20513000       1.56449000       4.57022000      -0.94887364       0.20501200      -0.46841491
O        4.21565000       1.30910000       7.40818000       1.37489951       0.12920024       0.90365786
O        2.04311000       2.96045000       5.83368000       0.03332086       0.28403111      -0.61886058
Zn       1.02866000       0.18896000       1.61033000       0.50166327      -1.50616605      -0.87323156
Zn       3.15638000       2.97599000       7.47784000       0.45080651       0.31780402      -0.30538897
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.58097649 magmom=11.9994396 free_energy=-97.58097649 stress="-0.0065323617971495 0.002364100325037024 -0.007421362916944145 0.002364100325037024 0.008976252569968847 -0.0003027960673635115 -0.007421362916944145 -0.0003027960673635115 0.01804272832639751" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.06210000       4.49227000       4.38038000      -0.76702871      -0.59728551       2.03534812
Cr       2.18438000       1.48349000       4.52579000      -0.18722068      -0.30657269      -1.10136280
Cr       0.00170000       2.94416000       3.02913000      -1.47742169       0.51128041      -0.93655451
Cr       0.01799000       2.91481000       0.03921000      -0.57751838       1.10162374      -1.08095810
O        2.16238000      -0.05237000       3.17386000       1.04461557       1.06127686      -0.94178161
O        4.02240000      -1.38937000       4.50938000       1.13182593      -0.10241244      -0.12696538
O        4.16771000       1.34974000       4.44927000       0.11217226      -0.15107314       0.57991183
O        1.91151000       3.04370000       3.09110000       1.78422175      -0.92108757      -0.92848354
O        2.17321000      -0.05999000       5.76538000       0.22542930       0.52024924       1.43083440
O        0.23294000       1.55184000       4.44933000      -1.47023526       0.36698217       0.45612350
O        0.06421000       4.31483000       4.48693000      -0.52758034      -0.02262976       0.01305744
O        1.92654000       2.98497000       5.72090000       1.59196223       0.19048618       1.83253710
Zn       1.02270000       0.14401000       1.67259000       0.01950929      -1.10540285      -1.43354212
Zn       3.26894000       3.03796000       7.40951000      -0.90273127      -0.54543463       0.20183570
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.03107687 magmom=11.9992969 free_energy=-98.03107687 stress="0.026252520355089185 -0.0025419969728221366 -0.009266366777082858 -0.0025419969728221366 0.018337035442029092 0.024194156865579946 -0.009266366777082858 0.024194156865579946 0.030248359925387824" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.99961000       4.50856000       4.48428000       2.03524079      -0.47894676       0.16464393
Cr       2.18934000       1.50982000       4.50589000      -0.92347017       0.43031830      -0.22150884
Cr       4.21208000      -0.02471000       5.99041000       0.24725817      -0.10004621      -0.60727029
Cr       4.21827000      -0.09680000       3.00339000       0.89322622       1.18312576      -0.19423654
O        2.27361000       0.02355000       3.14742000      -1.03976482      -0.36607224       0.07066477
O        4.08683000      -1.41311000       4.40397000      -0.37027848       0.12256427       1.27201956
O        4.13535000       1.32738000       4.53634000       0.58740713       0.16017847      -0.21073235
O        2.07081000       2.91148000       3.07601000      -0.61776468       0.81721525       0.32015264
O        2.15708000       0.04129000       5.87016000       0.20877168      -0.50396862       0.05973442
O        0.05961000       1.66853000       4.42982000       0.92308980      -0.36542786       0.55542668
O        0.09129000       4.27862000       4.53193000      -0.72612327       0.65457834      -0.54194868
O        2.04789000       3.01083000       5.86419000      -0.50372934      -0.18198917      -0.51908837
Zn       1.02226000       0.05596000       1.64839000       0.16982313      -0.45142455      -0.95458156
Zn       3.30584000       3.05459000       7.37116000      -0.88368616      -0.92010496       0.80672463
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.07755497 magmom=11.9985119 free_energy=-98.07755497 stress="0.03670024093887964 -0.0018295445657772517 -0.006634973936077048 -0.0018295445657772517 0.007624121112128514 0.0068798201939160395 -0.006634973936077048 0.0068798201939160395 0.01510789100012812" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.04828000       4.49471000       4.59851000       0.98552040       0.54395179      -1.61557537
Cr       2.14710000       1.55096000       4.47116000      -0.20755594      -0.81672902       0.70270265
Cr       4.19592000      -0.00401000       5.93554000       1.19314552      -0.22097582       1.70388478
Cr       4.21942000      -0.03482000       8.96053000      -0.14951273       0.72040396       1.35118154
O        2.24951000       0.03586000       3.17636000      -0.78680560      -0.46462459      -0.09491401
O        4.08111000      -1.34825000       4.51625000       0.23506913      -0.74553429      -0.25772079
O        4.14760000       1.31158000       4.56404000       0.04159667       0.93637081      -1.27576720
O        2.09541000       2.93908000       3.15060000      -0.50449336       1.16172046      -0.54457146
O        2.21865000       0.04285000       5.93150000      -0.68902906      -0.27800355      -0.44800115
O        0.08157000       1.74836000       4.50378000       0.21880991      -1.72329105      -0.71344019
O        0.05416000       4.32382000       4.46606000       0.37752453       0.40851952       0.27119918
O        2.04709000       3.00301000       5.86509000      -0.47627484      -0.05019471       0.13281079
Zn       1.03017000      -0.05102000       1.57151000       0.18061976       0.48503664      -0.11891964
Zn       3.29186000       3.02330000       7.38198000      -0.41861440       0.04334985       0.90713085
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.74335259 magmom=11.9993361 free_energy=-97.74335259 stress="0.002614695168818681 -0.006182191371045127 0.0017388284311681801 -0.006182191371045127 0.008673602528952844 -0.031147302408571012 0.0017388284311681801 -0.031147302408571012 0.024379114463982575" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.17222000      -1.48624000       4.62825000      -1.43676726       0.24885861      -1.93959513
Cr       2.08372000       1.55716000       4.45756000       0.51354322      -0.85520951       0.23136275
Cr       0.00502000       3.01718000       2.96999000       0.23820111       0.53990014       0.90766479
Cr       4.20728000       0.06911000       2.98402000      -0.88865680      -1.59814725      -0.40411406
O        2.10766000      -0.02640000       3.23330000       0.97505400       0.46468316      -0.99328519
O        4.10131000      -1.35152000       4.61544000       1.14966410      -0.39475362      -1.17825546
O        4.11221000       1.38203000       4.39402000      -0.44851350      -0.26162744       0.90525663
O        1.98572000       3.15381000       3.20251000       0.75284924      -1.32301773      -1.22168868
O        2.23036000      -0.02122000       5.87185000      -0.01903734       1.07544128       0.75172102
O        0.17380000       1.60030000       4.50485000      -1.54764567       0.84996643      -0.12692328
O        0.11382000       4.39863000       4.44403000      -0.40491684      -0.40102477       0.69349056
O        1.91483000       2.98993000       5.82205000       1.25074282      -0.03345154       1.53210872
Zn       1.05565000      -0.14727000       1.47115000       0.53367136       1.35119437       0.56244474
Zn       3.24664000       2.98494000       7.45051000      -0.66818845       0.33718788       0.27981258
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.82500675 magmom=11.9986276 free_energy=-97.82500675 stress="0.009958610800370506 -0.004586792694759562 0.008979700604304312 -0.004586792694759562 0.03821513604999922 -0.005586762903537184 0.008979700604304312 -0.005586762903537184 0.03071088519905583" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.23509000      -1.45496000       4.53869000      -0.82413716      -0.81943470       0.39992842
Cr       2.03118000       1.51245000       4.46781000       0.15916584       0.46470831       0.72653101
Cr       0.06812000       3.06525000       3.05639000      -1.64988144      -0.48992608      -1.64533920
Cr       4.15955000       0.08521000       2.99141000       1.07833492      -2.23733900       0.11964078
O        2.15775000      -0.01009000       3.15849000       0.01150126       0.05260394      -0.50656949
O        0.00214000       1.62468000       1.51799000      -0.68561988       0.55672216       0.02394374
O        3.98310000       1.38640000       4.37569000       1.25266135       0.66847889       1.37061310
O        1.98368000       3.14541000       3.10220000       0.82022470      -0.81879358       0.83936241
O        2.26850000       0.06315000       5.85354000       0.08110168      -0.32620856      -0.00449257
O        0.06639000       1.62570000       4.45976000      -0.12126278       0.65503699       0.31931179
O        0.14248000       4.36568000       4.55820000      -0.14930572       0.91930671      -0.54319641
O        1.94891000       2.98747000       5.96709000       0.33503018       0.33336637      -1.25105969
Zn       1.10564000      -0.17960000       1.39364000      -0.42601355       0.92663735       0.60305002
Zn       3.16326000       2.96097000       7.54020000       0.11820060       0.11484119      -0.45172390
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.63826791 magmom=11.998496 free_energy=-97.63826791 stress="0.023489196585086008 -0.0008301492686467243 0.0106674273473458 -0.0008301492686467243 0.019587761238414398 0.03405694059669554 0.0106674273473458 0.03405694059669554 0.007775518190859373" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.23928000      -1.46769000       4.45505000      -0.89376840      -0.44152279       1.06833920
Cr       2.00300000       1.48794000       4.52102000       1.20013690       0.88831381      -0.27265756
Cr       0.04711000       3.09648000       3.05539000      -0.40147431       0.26619179      -1.32691981
Cr       4.18105000      -0.00437000       3.00265000       1.69375797       2.08906320      -0.04429193
O        2.25585000       0.02218000       3.05137000      -1.22011236      -0.13981645       0.58309468
O        4.22379000      -1.27717000       4.41703000      -0.06690966      -1.12687414       1.11548991
O        4.04070000       1.43030000       4.58533000       0.69107376      -0.11509263      -0.84192964
O        2.05623000       2.96098000       3.20719000      -0.50790447       0.71193219      -0.07835217
O        2.32995000       0.08882000       5.80723000      -1.10846892      -1.13861432       0.56513970
O        4.20444000      -1.19646000       7.46682000       0.56559884      -2.14353208       0.44272409
O        0.15491000       4.41210000       4.59096000       0.03163223       0.52021439      -0.66353606
O        2.03469000       3.04290000       5.86554000      -0.18144839      -0.16875635       0.09842680
Zn       1.13872000      -0.15740000       1.34703000      -0.44824326       0.65388919       0.57454121
Zn       3.08326000       2.94368000       7.60237000       0.64613008       0.14460420      -1.22006841
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.53037155 magmom=11.9995047 free_energy=-97.53037155 stress="0.030543209777686955 -0.0018465414309458386 0.01011078351768195 -0.0018465414309458386 0.008824850429374085 0.011234381238825277 0.01011078351768195 0.011234381238825277 -0.0014493616557957954" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.18575000      -1.50417000       4.43523000      -0.47306379       1.00318297       0.24854988
Cr       2.05053000       1.50113000       4.57038000       0.52928219      -1.12046048      -0.97658696
Cr       4.22582000       0.12072000       5.98876000       0.43404158      -2.03146369       1.63348139
Cr       0.05106000       2.99889000       6.00953000      -1.02820608       1.39504013      -0.09054737
O        2.22526000       0.02571000       3.10442000       0.41387542       0.22120273       0.07056741
O        4.13916000      -1.30446000       4.48484000       1.15577986      -0.43499115       0.00614055
O        4.20835000       1.41899000       4.63380000      -0.86178365      -0.01304122      -1.75216759
O        2.00182000       2.92616000       3.30510000       0.05056223       0.61754193      -2.56740159
O        2.24444000      -0.06816000       5.79381000       0.13679027       0.95514654       0.26005590
O        0.02188000       1.69090000       4.56063000       0.17098033      -0.39855280      -0.34101744
O        0.17514000       4.49457000       4.47753000      -0.79709862      -0.87556209       0.33930205
O        2.05726000       3.05742000       5.75416000      -0.06110207      -0.57668546       2.33777151
Zn       1.14680000      -0.09349000       1.33727000      -0.36252833       0.83259001       1.39853167
Zn       3.03816000       2.93519000       7.60278000       0.69247067       0.42605258      -0.56667941
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.63086631 magmom=11.9998441 free_energy=-97.63086631 stress="0.01041420122062987 0.004170407359123537 0.007891968055111444 0.004170407359123537 0.036943488159529636 -0.033915458404871514 0.007891968055111444 -0.033915458404871514 0.010977816335391131" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.10328000       4.49509000       4.44073000       0.88199371      -0.26360504      -0.06600492
Cr       2.13367000       1.47459000       4.55718000      -0.33745289       0.60459846      -0.96800195
Cr       4.18744000       0.03419000       5.98806000       0.79817017      -1.57588304      -0.00184619
Cr       0.11020000       3.07831000       6.00771000      -1.87027374      -2.22734773      -0.43951529
O        2.27495000       0.05163000       3.21969000      -0.16124804      -0.43213716      -1.43498009
O        4.18706000      -1.38556000       4.56334000      -0.46741067       0.31928515      -0.62203978
O        4.20618000       1.33665000       4.41346000      -0.30616920       1.31436022       1.47194621
O        1.90426000       3.02957000       3.05813000       0.45017070      -0.30372372       1.80382646
O        2.20195000      -0.07874000       5.79205000       0.28786511       0.55678922       0.69862419
O        0.17707000       1.52671000       4.62807000      -0.75828504       1.06966938      -0.56361058
O        0.09369000       4.37265000       4.40590000      -0.11465142       0.16806754       0.95699045
O        2.02997000       2.97154000       5.94739000       0.37708213       0.34144202      -1.63324785
Zn       1.13259000       0.01889000       1.40276000      -0.44839480       0.06962794       1.08489014
Zn       3.03487000       2.94836000       7.56552000       1.66860397       0.35885674      -0.28703081
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.08130895 magmom=12.0002362 free_energy=-98.08130895 stress="0.000691090561193639 0.005720428953347015 0.0008425655776489533 0.005720428953347015 0.02922394457149228 -0.014572659004562102 0.0008425655776489533 -0.014572659004562102 0.020613595156262564" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.07401000       4.50093000       4.44540000       0.25258141      -0.03365810       0.66036190
Cr       2.17744000       1.47164000       4.48852000      -0.44211743       0.78015743       0.04497594
Cr       4.20240000      -0.11695000       6.00170000       0.16587975       1.32913828       0.48435694
Cr       0.06104000       3.04093000       5.99328000      -0.55139264      -1.37577617       0.55032650
O        2.29979000       0.00273000       3.13737000      -0.82138899      -0.07886871      -0.46031823
O        4.13362000      -1.36090000       4.51805000      -0.25881225      -0.25946916      -0.52170687
O        4.13065000       1.39144000       4.42969000       0.85049949       0.13438350       0.70879629
O        1.89823000       3.06601000       3.12621000       1.41103430      -0.91360712      -0.38161863
O        2.24864000       0.01859000       5.84047000      -0.62199544      -0.63035284       0.15715469
O        0.21158000       1.58242000       4.57679000      -1.35588265      -0.42275674      -0.63328135
O        0.03576000       4.24095000       4.49620000       0.17975131       1.56459037      -0.47310528
O        2.02139000       2.95155000       5.85048000       0.65635351       0.68060534      -0.04039248
Zn       1.10115000       0.11955000       1.51302000      -0.00413601      -0.85108161      -0.11241842
Zn       3.10535000       2.97856000       7.51968000       0.53962564       0.07669554       0.01686900
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.83666493 magmom=11.9982966 free_energy=-97.83666493 stress="0.02833695505263985 0.0035286276722581926 -0.005563158421041915 0.0035286276722581926 0.018269761860202523 0.03182150194186631 -0.005563158421041915 0.03182150194186631 0.012430577023434244" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.06361000       4.50310000       4.47024000      -0.40915300       0.20164368      -0.04603831
Cr       2.18952000       1.50227000       4.44405000      -0.04886561      -0.57358006       1.05852370
Cr       4.22642000      -0.16258000       6.02426000      -0.28391343       3.37712234      -1.13963463
Cr       4.22772000      -0.05114000       2.99251000       0.60680339       1.40680464      -0.46961210
O        2.23483000      -0.05130000       3.06250000       0.21001780       0.56938835       1.01247441
O        4.03232000      -1.33649000       4.42862000       1.11952164      -0.84357726       0.67012776
O        4.15273000       1.42071000       4.56901000       0.27036218      -1.01532518      -0.59106153
O        2.06842000       2.96303000       3.18023000      -0.55935686       0.18180547      -1.36249283
O        2.23364000       0.01554000       5.85947000      -0.35946879      -0.18386663      -0.08297590
O        0.06534000       1.60781000       4.44470000       0.61008144      -0.82241284       1.07564528
O        0.06068000       4.31932000       4.53570000       0.03626924      -0.20339544      -0.48877082
O        2.06015000       3.02384000       5.72270000      -0.36506708      -0.61982009       1.73796516
Zn       1.06971000       0.16132000       1.59296000      -0.44049232      -0.94739756      -1.24230955
Zn       3.19194000       3.00504000       7.48259000      -0.38673859      -0.52738941      -0.13184065
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.10698075 magmom=12.0005028 free_energy=-98.10698075 stress="0.028152121210880173 0.0043243301955938765 -0.0039745158725511725 0.0043243301955938765 0.010834103184786654 0.013684561449319085 -0.0039745158725511725 0.013684561449319085 0.024161124926833037" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.04452000       4.50164000       4.50166000       1.30597450      -0.74435525      -0.01970900
Cr       2.19966000       1.51149000       4.47292000      -0.93287194      -0.16427826       0.78753058
Cr       4.22890000      -0.01821000       5.99108000       0.24973805      -1.01481662       0.04559749
Cr       4.19544000      -0.07215000       2.97030000       1.02223453       0.50611077       0.35944789
O        2.23032000       0.00545000       3.20908000      -0.56432022      -0.20657720      -1.23293594
O        4.08960000      -1.38969000       4.46437000      -0.31543782       0.32778547       0.28134599
O        4.17716000       1.24521000       4.56403000       0.18569441       1.53348578      -1.06752411
O        2.09306000       2.87846000       3.05528000      -0.77022353       0.88759025       0.63027024
O        2.18851000      -0.03211000       5.82662000      -0.05668111       0.44140623       0.86359236
O        0.06838000       1.60828000       4.46861000       0.74862404       0.40525499       0.01478449
O        0.12557000       4.33001000       4.47015000      -0.90533473      -0.16152215       0.08425568
O        2.00187000       2.99473000       5.84791000       0.00848375      -0.21621487      -0.23188501
Zn       1.02391000       0.14070000       1.60614000       0.62397752      -1.29459083      -0.53764283
Zn       3.25231000       3.00022000       7.44028000      -0.59985745      -0.29927831       0.02287217
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.66092102 magmom=11.9992892 free_energy=-97.66092102 stress="0.008314550316773665 0.006292459089164611 -0.005007612672561599 0.006292459089164611 0.015457779553438857 -0.030269880112084084 -0.005007612672561599 -0.030269880112084084 0.020669859939326858" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.08980000       4.46663000       4.54544000       0.23970580       0.14940703      -0.37887896
Cr       2.15714000       1.50721000       4.55647000      -0.43827596      -0.21503895      -1.19282480
Cr       0.00314000       3.11768000       2.93410000       0.03716353      -2.84481633       0.20143416
Cr       4.21538000      -0.05710000       8.95903000      -0.74312394       0.08550494       0.64263810
O        2.17613000       0.03022000       3.23113000      -0.01330661      -0.76390773      -0.78729556
O        4.09324000      -1.35331000       4.57087000      -0.13549924      -0.28442093      -0.60218210
O        4.17811000       1.28612000       4.36873000      -0.23528443       1.66513311       0.99769405
O        1.94286000       2.95592000       3.06307000       1.61345947       0.63691198       0.49173257
O        2.16541000      -0.02821000       5.89025000       0.28389616       0.30669106       0.20809388
O        0.23826000       1.70105000       4.52034000      -2.00550002      -1.49784717      -0.88816924
O        0.10081000       4.28250000       4.42013000      -0.22849774       1.55606633       1.16984346
O        1.92051000       2.91118000       5.93588000       1.58847489       0.87256219      -0.36216908
Zn       0.99552000       0.03811000       1.58187000       0.46540860      -0.18167495      -0.28240558
Zn       3.29048000       2.97665000       7.39208000      -0.42862052       0.51542942       0.78248910
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.46380734 magmom=12.0024378 free_energy=-97.46380734 stress="-0.0004900124928848294 -0.007422387098659629 -0.005490856504701283 -0.007422387098659629 0.011011325219057897 -0.017427971621541714 -0.005490856504701283 -0.017427971621541714 0.03193214537386913" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.15921000       4.44738000       4.57898000      -1.52666077       1.93889194       0.00492656
Cr       2.06324000       1.48669000       4.58119000       0.30319561       0.06997047      -1.84653102
Cr       0.03491000       3.11453000       2.90202000      -0.31745522      -0.10276913       1.99268891
Cr       4.21002000      -0.02497000       2.99360000      -0.82373192       0.46524469      -0.58787068
O        2.15176000      -0.07954000       3.14573000       0.53965384       0.70972436       0.59304126
O        4.05515000      -1.28718000       4.56509000       1.75673863      -0.55112890      -0.66185996
O        4.05737000       1.53596000       4.30281000      -0.68103860      -2.55172500       1.11948943
O        1.99067000       3.16037000       3.21631000       0.36062301      -1.85694530      -1.43712617
O        2.23537000       0.04857000       5.94214000       0.09366981      -0.10933320      -0.42550585
O        0.11981000       1.61067000       4.45728000      -0.33340618       0.97710273       0.22666473
O        0.06945000       4.38674000       4.54341000       0.72153819      -1.05986349      -0.36338185
O        2.03731000       2.97211000       5.88725000      -0.56837333      -0.05492647       0.42459274
Zn       1.00031000      -0.09268000       1.53724000       1.26622829       1.70202750       0.07669375
Zn       3.30825000       2.97843000       7.37759000      -0.79098137       0.42372981       0.88417815
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.62602171 magmom=11.9998011 free_energy=-97.62602171 stress="0.02318581612522304 -0.002283721552604496 -0.0001996895946716838 -0.002283721552604496 0.012682310730420067 0.02596327301869465 -0.0001996895946716838 0.02596327301869465 0.01914500507109135" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.16624000      -1.47623000       4.59139000       0.66031991      -0.40048165      -0.70129556
Cr       1.97903000       1.47420000       4.50362000       0.46132759       1.22881049      -0.30678430
Cr       0.05280000       3.07587000       2.97622000       0.03386026      -0.14780450       0.02666190
Cr       4.15776000       0.02965000       2.99864000       1.01740756      -0.63141482       0.21257635
O        2.22614000      -0.07316000       3.18058000      -1.45737550       0.52305792      -0.62962620
O        4.23717000      -1.28703000       4.46275000      -0.36209742      -0.75611147       0.73054309
O        3.88777000       1.35674000       4.47634000       2.88903618       0.95476757      -0.02952102
O        2.09389000       3.09030000       3.18888000      -0.59012052      -0.65430858      -0.55391454
O        2.31872000       0.10713000       5.87752000      -1.56174821      -1.07030631       0.85660743
O        4.20584000      -1.27852000       7.42736000       0.89103232      -0.25463166       0.41331638
O        0.17273000       4.33500000       4.60535000      -0.65232760       1.38556486      -1.20040639
O        2.04454000       3.03080000       5.84366000      -0.48962121      -0.58870017       0.68806279
Zn       1.05604000      -0.15227000       1.49236000      -0.11116455       0.70746020      -0.05289082
Zn       3.28491000       2.99513000       7.41125000      -0.72852883      -0.29590190       0.54667089
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.70923928 magmom=11.9978281 free_energy=-97.70923928 stress="0.040954212811591666 -0.003933206157292094 0.0026551558827989114 -0.003933206157292094 0.012718416206713382 0.014548586059357882 0.0026551558827989114 0.014548586059357882 0.008507606023606758" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.18902000      -1.43510000       4.56372000      -0.06890877      -1.61612482      -0.65597983
Cr       1.96145000       1.52017000       4.43243000       2.09620772      -0.41226869       1.97907401
Cr       0.05574000       3.03636000       3.04165000      -0.78402056       0.19658973      -1.48061247
Cr       4.15789000       0.05432000       3.01360000       1.26975175       0.09098606       0.60962212
O        2.14267000       0.02377000       3.16954000       0.36492976      -0.36036127      -0.27562715
O        0.05584000       1.64143000       1.48336000      -1.48954865       0.13923204       0.26975490
O        4.12830000       1.29086000       4.59994000      -0.52178889       1.11004094      -1.24709454
O        2.05102000       2.90196000       3.09317000       0.07626509       1.31088978       0.24185110
O        2.19214000      -0.00433000       5.87577000       0.53423724       0.40243764      -0.27352171
O        0.02332000       1.80370000       4.49978000      -0.48484802      -1.99416591       0.31508019
O        0.19417000       4.42926000       4.48560000      -0.60867504       0.07280854       0.33358399
O        1.94353000       2.99792000       5.85649000       0.62683105       0.31990981      -0.02490139
Zn       1.10199000      -0.16459000       1.45349000      -0.55015912       0.65703718       0.45862975
Zn       3.22659000       2.99695000       7.46536000      -0.46027358       0.08298896      -0.24985895
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.98692497 magmom=11.9998113 free_energy=-97.98692497 stress="0.012938895057430613 -0.005878818338578019 0.00290715529706973 -0.005878818338578019 0.022634901345578294 -0.016857685837728585 0.00290715529706973 -0.016857685837728585 0.02581098823508685" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.18733000      -1.48401000       4.50285000      -2.19438060      -0.38419203      -0.85689729
Cr       2.06002000       1.54284000       4.47178000       0.42086334      -1.11629316       0.84425051
Cr       0.01272000       3.01620000       3.01936000      -0.88154197      -0.15110941       0.11349538
Cr       4.23351000       0.06491000       3.05434000      -0.41223579      -0.65816114      -1.19542239
O        2.16597000       0.06083000       3.15990000       0.69842314      -0.22906323      -0.41263308
O        4.07083000      -1.34971000       4.54453000       1.84195045      -0.18320287      -0.38430964
O        0.00396000       4.35075000       1.50917000      -1.50302817      -0.18124418       0.33000541
O        1.96576000       2.94150000       3.11229000       0.62607322       0.66567798       0.07895478
O        2.18682000      -0.06022000       5.79336000       0.53484433       1.26183684       0.82702664
O        0.06902000       1.61275000       4.60385000      -0.05808336       0.88325115      -0.64730681
O        0.13551000       4.46350000       4.41395000      -0.20479378      -1.04023355       0.72119344
O        1.94647000       3.02238000       5.83502000       0.91959928      -0.07471106       0.44789681
Zn       1.12102000      -0.13056000       1.44143000       0.20923878       1.26967759       0.41170252
Zn       3.15027000       3.00188000       7.50227000       0.00307111      -0.06223294      -0.27795628
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.91560172 magmom=11.9999157 free_energy=-97.91560172 stress="-0.0005707553387861794 0.0010346258449160863 0.0011783791034582047 0.0010346258449160863 0.02106370774100363 -0.013728493678192111 0.0011783791034582047 -0.013728493678192111 0.010400890990207613" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.08428000       4.45868000       4.41388000       0.61793091       2.24490094       1.32906520
Cr       2.17327000       1.50704000       4.55357000      -1.58269454       0.69142132      -1.50960503
Cr       4.17516000      -0.00673000       5.99309000       1.39489049      -0.69545111       0.68667472
Cr       0.05786000       3.02816000       6.02959000      -0.55080125      -1.04736491      -0.63823392
O        2.32745000       0.04730000       3.12562000      -1.31040883      -0.34614924      -0.37817346
O        4.08008000      -1.33628000       4.52405000       0.97279522      -0.81280415      -0.37085354
O        4.08793000       1.35704000       4.46470000       1.76439546       0.90105780       0.61409298
O        1.94730000       3.07512000       3.17851000       0.46417538      -1.63839032      -1.39017676
O        2.28484000       0.06107000       5.79710000      -1.65955547      -1.08044015       1.05686553
O        0.14085000       1.59156000       4.58172000      -0.29494525       0.21982785      -0.43730629
O        0.05798000       4.28086000       4.48240000      -0.08666144       1.30125951       0.19686464
O        2.07127000       3.04739000       5.84294000      -0.21107893      -0.19639667       0.30159726
Zn       1.14202000      -0.03567000       1.45410000      -0.39893485       0.44821958       0.36673366
Zn       3.07939000       3.00516000       7.52458000       0.88089310       0.01030954       0.17245501
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.94432669 magmom=11.9983062 free_energy=-97.94432669 stress="0.03172238873053964 0.005398473425283924 0.006724555589021363 0.005398473425283924 0.03307783895481994 0.018198208038662702 0.006724555589021363 0.018198208038662702 0.015884664686526426" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.01473000       4.51005000       4.39296000       1.31212527      -0.12623102       1.18677428
Cr       2.19586000       1.49778000       4.55157000      -0.23231744       0.37377427      -1.18203019
Cr       4.17223000      -0.06268000       6.00592000       1.02303802       0.60342139      -0.51423195
Cr       0.07350000       2.94265000       5.97533000      -0.39411363       0.71283303       1.10637708
O        2.30090000      -0.03132000       3.09523000      -0.35202980       0.30294785       0.53934588
O        0.00344000       1.61134000       1.45053000      -1.39966390       0.71518528       0.43351624
O        4.16761000       1.42316000       4.54024000       0.13446520      -1.02105421      -0.12662217
O        1.98502000       2.98382000       3.11545000      -0.29806405       0.08275754       0.64637664
O        2.18935000       0.03435000       5.90052000       0.54029525      -0.68037907      -1.41862964
O        0.18013000       1.66061000       4.47687000      -0.68539162      -1.29538393       0.33616948
O        0.01822000       4.28255000       4.55836000       0.36983708       0.92829783      -0.94138063
O        2.10575000       3.02909000       5.83181000      -0.54107503       0.08867085      -0.18643900
Zn       1.14058000       0.07231000       1.48891000      -0.54337692      -0.71321589       0.64435976
Zn       3.06098000       3.00753000       7.54824000       1.06627157       0.02837608      -0.52358578
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.60691686 magmom=11.9998106 free_energy=-97.60691686 stress="0.03154865019485872 0.0017813984569159931 0.00023601185730146937 0.0017813984569159931 0.0020353921082506415 0.017420967705834598 0.00023601185730146937 0.017420967705834598 -0.0058367902630676064" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.02083000       4.56298000       4.45443000       0.73555310      -2.52994137      -0.05888410
Cr       2.19200000       1.50967000       4.47144000       0.18355794      -1.40200319       0.69712905
Cr       0.00181000       2.90496000       2.99738000      -0.60424536       1.24158648      -0.00228064
Cr       0.05223000       2.89360000       5.96635000      -0.72253144       2.04378851      -0.21383485
O        2.21732000      -0.05173000       3.18197000       0.48558438       1.24385570      -1.52636626
O        4.14886000      -1.29309000       4.45223000       0.02885140      -1.84995192       0.30510497
O        0.03986000       4.28140000       1.59431000      -0.76649535       0.73016642      -1.14636983
O        1.96294000       2.88357000       3.16679000       0.72421198       1.16207517      -1.01554140
O        2.19561000      -0.11153000       5.75290000       0.11676077       1.94215197       2.07037996
O        0.10365000       1.56315000       4.44093000       0.01850538      -0.05959944       0.63800373
O        0.09689000       4.41492000       4.47215000      -0.91890105      -1.09486044       0.13733134
O        1.98999000       2.99356000       5.75042000       0.72536979      -0.04896291       1.13713886
Zn       1.10810000       0.15590000       1.55776000      -0.12315619      -1.16637593      -0.47355083
Zn       3.10127000       3.01193000       7.54802000       0.11693466      -0.21192906      -0.54826001
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.79319684 magmom=11.9999201 free_energy=-97.79319684 stress="-0.00204949476067152 0.0023118433959862213 -0.005712797116855795 0.0023118433959862213 0.017503010608154793 -0.02210693143950288 -0.005712797116855795 -0.02210693143950288 0.021887157604690472" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.07075000       4.49523000       4.54562000      -0.34877417      -0.13436759      -0.54402397
Cr       2.19480000       1.46008000       4.41238000      -0.83266012       0.85421535       2.06911431
Cr       0.05730000       2.94686000       2.96860000      -1.30390844      -0.15817914       0.15191237
Cr       4.22178000      -0.04987000       8.95577000       0.04918175      -0.48101254      -0.63016418
O        2.23656000       0.10017000       3.10115000      -0.09046237      -1.61346721      -0.20000127
O        3.99671000      -1.40995000       4.50347000       1.28293113       0.08586751      -0.28397352
O        4.20024000       1.20258000       4.43814000       0.20804749       1.84649384       0.34693022
O        2.02128000       2.96775000       3.12915000       0.34030388       0.11558075      -0.11491885
O        2.27278000       0.02567000       5.83452000      -0.63203127      -0.21928761       0.47424693
O        0.06045000       1.52056000       4.53144000       0.97187024       1.16804187      -0.72779675
O        0.10891000       4.33075000       4.37422000      -0.40220324       0.06803897       0.95888364
O        1.93582000       2.93092000       5.81845000       1.03115417       0.24673813       0.28919948
Zn       1.05616000       0.18918000       1.61969000       0.05086105      -1.17776491      -1.32207863
Zn       3.16263000       2.99902000       7.50990000      -0.32431011      -0.60089743      -0.46732979
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.35113318 magmom=11.9989044 free_energy=-97.35113318 stress="-0.016300749256320694 0.010080570531565705 -0.008175457393367553 0.010080570531565705 0.026000304628836585 -0.010045948487229357 -0.008175457393367553 -0.010045948487229357 0.0323033631361799" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.11232000       4.39115000       4.60556000      -0.60497585       1.40441407      -0.93551122
Cr       2.15577000       1.43997000       4.46369000      -0.22732746       1.29925399       0.42605047
Cr       0.04284000       2.99888000       2.94293000      -0.23007314      -0.02494395      -0.29588917
Cr       4.16269000      -0.00512000       8.92153000       1.42281973      -0.88099009       0.91817980
O        2.26783000       0.03661000       3.04895000      -1.20246904      -0.64431979       1.22450151
O        4.00237000      -1.46739000       4.51073000       0.74659541       1.84584449       0.01753418
O        4.10363000       1.39251000       4.32785000       0.82523506      -0.24608325       1.19920438
O        2.09028000       3.08111000       3.09599000      -0.49215085      -0.82592317       0.26472327
O        2.28038000       0.17001000       5.99407000      -0.30687745      -1.51843971      -1.15346402
O        0.19324000       1.69090000       4.49105000      -0.98899106      -1.48512635      -0.84935212
O        0.08120000       4.21773000       4.44658000       0.42248988       2.08437196       0.15923247
O        2.02150000       2.93277000       5.90097000      -0.19043743       0.12932777      -0.37632884
Zn       1.00760000       0.15522000       1.61950000       0.51355753      -1.38334592      -0.98397270
Zn       3.21683000       2.96039000       7.44830000       0.31260467       0.24595995       0.38509200
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.81202052 magmom=11.9993034 free_energy=-97.81202052 stress="0.018172079296390142 0.0038978570457991794 -0.005478959370669654 0.0038978570457991794 0.01068407815828241 0.015505022522171109 -0.005478959370669654 0.015505022522171109 0.022833047489941256" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.12976000       4.38073000       4.59456000       0.33746970       2.78138183      -1.13640871
Cr       2.10797000       1.48662000       4.54260000       0.27604413      -0.28014001      -1.27201886
Cr       0.01078000       3.05368000       2.92131000       0.63531187       0.95692734       1.25300887
Cr       4.17332000      -0.00954000       8.92763000       0.05336501       0.17240847       0.74464769
O        2.17802000      -0.11905000       3.23932000      -0.00655263       0.98759531      -0.97809340
O        4.11027000      -1.20442000       4.51041000       0.71503553      -2.12147308      -0.67985347
O        4.10863000       1.47582000       4.45178000      -0.02497278      -0.99155306      -0.00183279
O        2.03795000       3.03982000       3.16156000       0.30877435      -0.60488101      -0.62977972
O        2.25318000       0.03837000       5.88912000      -0.56522951      -0.29062348       0.59449200
O        0.16381000       1.65934000       4.33199000      -1.12420230      -0.33469457       1.23848908
O        0.14123000       4.37992000       4.55885000      -0.24807898      -0.63947933      -0.59969831
O        2.04486000       2.96816000       5.86458000      -0.55425954      -0.62198469       0.88821086
Zn       0.99043000       0.06234000       1.56791000       0.67182166       0.20004219      -0.12819968
Zn       3.27579000       2.93944000       7.41140000      -0.47452651       0.78647409       0.70703643
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.92142597 magmom=11.9993587 free_energy=-97.92142597 stress="0.043129123089748186 0.0008229473036135319 -0.0018157189052898709 0.0008229473036135319 0.0034928361750814537 0.019459432090846798 -0.0018157189052898709 0.019459432090846798 0.015546725645991901" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.15636000      -1.49923000       4.52466000       0.29295574      -1.36941602       0.17714271
Cr       2.07331000       1.50883000       4.54715000      -0.62172855      -0.87509517      -0.64995854
Cr       0.01371000       3.11138000       2.96709000       0.20471585      -2.22011521       1.14353794
Cr       4.18956000      -0.00858000       2.98015000       0.08887107       0.19855203      -0.04123004
O        2.13563000      -0.06087000       3.25601000       0.42469908       0.82531011      -1.53098910
O        0.03688000       1.74452000       1.45838000      -1.11133429      -1.03853174       0.62340142
O        4.08582000       1.35841000       4.55227000       0.12253695       1.07198480      -1.12327255
O        2.00972000       2.93035000       3.16985000       0.50207983       0.79626430      -0.39506435
O        2.18608000      -0.09103000       5.84433000       0.23463716       1.21176186       0.95022072
O        0.00162000       1.63621000       4.40373000       0.76825257       0.80049359       0.73696369
O        0.18691000       4.38435000       4.55392000      -0.85363269      -0.27274734      -0.48020246
O        1.95316000       2.93278000       5.88226000       0.61803672       0.57287764       0.16393467
Zn       1.00752000      -0.01209000       1.51506000       0.43327657       0.16497159       0.00557689
Zn       3.29940000       2.95598000       7.41554000      -1.10336601       0.13368957       0.41993899
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.03166039 magmom=12.0001735 free_energy=-98.03166039 stress="0.029782036849454446 -0.00010261879237627683 -0.00030635520056141867 -0.00010261879237627683 0.023036088462938083 -0.021093774900500663 -0.00030635520056141867 -0.021093774900500663 0.024394455781338538" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.18343000      -1.44113000       4.46607000      -0.69984684      -1.48174337       0.41745574
Cr       2.02005000       1.49164000       4.50655000       0.96517007       0.40861145       0.39767337
Cr       0.02995000       3.04838000       3.05685000      -0.79912540      -1.19208866      -1.64874627
Cr       4.21538000       0.00671000       3.03467000       0.23676712       0.68132129       0.47093173
O        2.20884000       0.10770000       3.07200000      -0.29138879      -1.03196998       0.80029718
O        4.18059000      -1.43186000       4.48920000      -0.63958077       1.11001100       0.32024936
O        4.04644000       1.33464000       4.49826000       0.51891596       0.41447540       0.51571730
O        2.03399000       2.96218000       3.15045000       0.06890713       0.59626279      -0.20129409
O        2.20072000      -0.02261000       5.88671000       0.31729822       0.14163096      -0.65035898
O        0.01071000       1.75187000       4.60367000       0.25439487      -1.79095277      -1.41827198
O        0.13684000       4.30418000       4.47170000      -0.05595641       1.79270929       0.69707123
O        1.95140000       2.98041000       5.87994000       0.99880635       0.38606240      -0.02889487
Zn       1.04626000      -0.07200000       1.46823000      -0.21153509      -0.01696070       0.10856289
Zn       3.26419000       2.98472000       7.44292000      -0.66282643      -0.01736909       0.21960739
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.85031112 magmom=11.9976243 free_energy=-97.85031112 stress="-0.006921469459754584 -0.0013575719691340537 0.0002978184763186379 -0.0013575719691340537 0.02954722204494672 -0.010397359868902663 0.0002978184763186379 -0.010397359868902663 0.03434220178080382" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.14888000      -1.47235000       4.43928000      -2.00953661       0.61967404       0.53450371
Cr       2.03619000       1.50087000       4.48091000       2.13642521       0.86511074       0.18034273
Cr       0.00150000       2.92772000       3.07248000      -0.44920273       1.80476119      -0.72976413
Cr       0.02197000       3.05180000       0.09859000       0.17985568      -0.10432336      -1.43992878
O        2.26786000       0.08872000       3.07274000      -0.65983595      -0.47963526       0.03107473
O        3.99339000      -1.37108000       4.56584000       3.17258371      -0.19245905      -0.50815752
O        4.08417000       1.35904000       4.51572000       0.45110847       0.18862743       0.40239270
O        2.02198000       3.08927000       3.13754000      -0.25322023      -1.13301698      -0.47820497
O        2.28315000       0.07454000       5.79820000      -1.24700580      -0.75676392       1.04924881
O        0.12079000       1.65052000       4.58958000      -0.75676906       0.05489605      -0.10565296
O        0.09359000       4.42872000       4.47186000       0.33199219      -0.88629867       0.44534104
O        2.07790000       3.09401000       5.82494000      -0.75292411      -0.62504087       0.45137577
Zn       1.07903000      -0.12897000       1.42605000       0.03628540       0.70684086       0.17307114
Zn       3.18943000       3.01287000       7.48340000      -0.17975617      -0.06237220      -0.00564228
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.84194068 magmom=12.0004873 free_energy=-97.84194068 stress="0.018510190103255813 -0.0051923502328015 0.006948709540176059 -0.0051923502328015 0.023902291409593886 0.0165166856677678 0.006948709540176059 0.0165166856677678 0.01397186848777166" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.02556000       4.50986000       4.44359000       1.94760047       1.10822567       0.12611901
Cr       2.17666000       1.55308000       4.47339000      -0.81721874      -0.55047757       0.16400064
Cr       4.17445000      -0.10075000       6.03808000       0.59666030       1.19460581       0.35265128
Cr       0.07718000       3.09874000       0.08861000      -0.74087376      -1.80687533      -0.78312531
O        2.25323000      -0.02558000       3.16460000       0.13857762       0.80534269      -0.77059863
O        0.00488000       1.71610000       1.53134000      -0.59578902      -1.23772701      -0.61930066
O        4.18245000       1.36157000       4.59501000      -0.45010668       0.07074783      -0.24721637
O        1.92948000       3.04312000       3.10908000       0.64375669      -0.39810213       0.17770870
O        2.19399000       0.04495000       5.81677000       0.20813464      -0.36168384      -0.06556463
O        0.17749000       1.57217000       4.48584000      -0.53952440       0.58061710       0.61221422
O        0.11106000       4.39210000       4.57257000      -1.20220128      -0.01407000      -0.38446550
O        2.05559000       3.10041000       5.80360000       0.13738994      -0.66981888       0.70958486
Zn       1.11668000      -0.14853000       1.39251000       0.00963530       1.41151247       1.02032498
Zn       3.09717000       3.03902000       7.52780000       0.66395893      -0.13229681      -0.29233261
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.34799108 magmom=11.9983829 free_energy=-97.34799108 stress="0.02344765433616294 -0.0021132381262119588 0.005275234153510375 -0.0021132381262119588 0.016543704043543613 0.02716037257382504 0.005275234153510375 0.02716037257382504 -0.004092828920899955" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.98123000       4.55828000       4.45860000       1.07858412      -1.41460843      -0.32463297
Cr       2.27681000       1.57519000       4.48014000      -2.73886457      -1.28275448       0.33400723
Cr       4.14559000      -0.06991000       6.00975000       1.53530395      -0.50266131       0.22484226
Cr       0.08752000       3.03151000       6.02842000      -1.08687501      -1.74173047       0.03350421
O        2.27651000      -0.01629000       3.17367000      -0.12450724       0.39406165      -0.67605335
O        0.17946000       1.65481000       1.40932000      -1.69045223      -0.31772403       1.01923345
O        4.18599000       1.32467000       4.59820000       0.62900150       0.58666807      -0.57300911
O        1.91762000       2.92658000       3.16436000       0.70413399       1.53347486      -0.30536937
O        2.17316000      -0.06668000       5.78313000       0.48825335       0.69529261       0.25685842
O        0.14648000       1.65459000       4.47220000      -0.47701055      -0.72294962       0.67799010
O        0.00409000       4.31093000       4.59330000       0.01208983       1.23839525      -1.20370680
O        2.01638000       2.98741000       5.85793000       1.07067598       0.86807111      -0.23672218
Zn       1.15553000      -0.09334000       1.41527000      -0.32479421       0.70565492       1.01810038
Zn       3.03073000       3.06160000       7.56088000       0.92446109      -0.03919013      -0.24504229
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.61071536 magmom=11.9985176 free_energy=-97.61071536 stress="0.04566262659822729 -0.0021680185660589565 -0.0002129469907191895 -0.0021680185660589565 0.014348780740865498 -0.02639946050322494 -0.0002129469907191895 -0.02639946050322494 -0.00869524991136358" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.99928000       4.55008000       4.45379000       0.78586145      -0.63370001       0.25267318
Cr       2.22799000       1.52611000       4.50400000      -0.16338658      -0.24159398      -0.17624166
Cr       4.22081000      -0.05628000       5.98752000       0.79637307       0.44614114      -0.33184035
Cr       0.03284000       2.84246000       5.96390000       0.20155158       3.26175556       1.31945820
O        2.30286000       0.05924000       3.10605000      -0.62110407      -0.57732365       0.27697641
O        0.00526000       1.57929000       1.45262000      -0.74187330       0.04637880       0.42753313
O        4.21347000       1.32346000       4.46936000       0.21380416      -0.03116057       0.04337029
O        2.02426000       3.04478000       3.25107000      -0.50427901      -0.56672641      -1.05890207
O        2.30411000      -0.06430000       5.74055000      -1.20958417       0.90704012       1.29244126
O        0.02270000       1.66538000       4.55395000       0.75371288      -1.70815707      -1.68359427
O        4.18486000       1.37927000       7.39214000       1.02434951      -0.25269166       0.72896877
O        2.09908000       2.98822000       5.83311000      -0.91631275       0.32477656      -0.07006110
Zn       1.18436000       0.01998000       1.50705000      -0.42724388      -0.48520838      -0.43368698
Zn       3.00584000       3.08512000       7.58448000       0.80813110      -0.48953045      -0.58709483
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.466808 magmom=11.9985836 free_energy=-97.466808 stress="0.006036842183585556 -0.002803849289572657 -0.001654906503801107 -0.002803849289572657 0.031162579931462202 -0.013178196165075387 -0.001654906503801107 -0.013178196165075387 0.009968391213963219" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.05265000       4.50959000       4.46995000      -0.53669154       0.70077145       1.11484867
Cr       2.16713000       1.46647000       4.51687000       0.51533630       0.77212681      -0.54101401
Cr       0.08218000       2.97572000       2.95396000      -1.76236251       0.33426618      -0.28599418
Cr       4.22005000      -0.19477000       8.95356000       0.54070848       2.32437367      -0.11196342
O        2.26855000       0.02637000       3.13585000      -0.33194039      -0.33702710       0.05458062
O        3.96430000      -1.41849000       4.54331000       2.57765841      -0.36278630      -0.61411523
O        4.23048000       1.29688000       4.36533000      -0.18967782       0.09616340       0.63652689
O        2.03074000       3.06229000       3.18426000       0.05868296      -1.24797918      -0.48708268
O        2.28282000       0.08328000       5.87732000      -0.42664732      -0.65039926       0.05528005
O        0.06286000       1.52341000       4.43522000       0.88767768       0.77224938       0.09137450
O        0.10395000       4.37623000       4.30885000      -0.71826252      -0.08365895       1.25959334
O        2.00289000       3.02298000       5.76286000      -0.27474951      -0.84819228       1.14165609
Zn       1.18581000       0.10940000       1.57528000      -1.10682191      -0.58524438      -0.93567459
Zn       3.02310000       3.08007000       7.57355000       0.76708969      -0.88466342      -1.37801604
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.84509878 magmom=11.9999298 free_energy=-97.84509878 stress="-0.012163060143936909 0.0057582515998725525 -0.0020335169342148973 0.0057582515998725525 0.03298768591668118 0.014763666491518937 -0.0020335169342148973 0.014763666491518937 0.02500466967243366" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.08263000       4.49409000       4.54735000       0.16113506      -0.62857504       0.27607034
Cr       2.15072000       1.45389000       4.50223000       0.26099133       0.37913143      -0.18441258
Cr       0.07068000       3.02262000       2.91695000      -0.97958709      -0.80650873       0.87414860
Cr       4.20318000      -0.08973000       8.95490000      -0.08423650       0.18789708      -0.59105009
O        2.21680000      -0.06927000       3.21321000      -0.09414113       0.07635743      -0.80934917
O        4.09361000      -1.41237000       4.50054000      -0.04450053       0.29473401      -0.13952635
O        4.17656000       1.26789000       4.41053000       0.14597876       1.07157472       0.23313071
O        2.00349000       2.88940000       3.09193000       0.82892410       0.91171011       0.31034881
O        2.21821000       0.10054000       5.93497000       0.47249791      -1.13035393      -0.48966739
O        0.23323000       1.55731000       4.34497000      -2.11764847       0.00108515       0.81159855
O        0.15209000       4.31481000       4.44567000      -1.08516416       0.38334815       0.23933458
O        1.87573000       2.93251000       5.84070000       1.88901050       0.38525637       0.36252580
Zn       1.13496000       0.15044000       1.58732000      -0.27833362      -0.93552296      -0.27642803
Zn       3.08007000       3.03649000       7.49848000       0.92507384      -0.19013379      -0.61672379
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.04532233 magmom=11.9983088 free_energy=-98.04532233 stress="0.03594251412259779 0.00507404423111652 -0.008474995243171133 0.00507404423111652 0.01859754408045348 0.022022817386001894 -0.008474995243171133 0.022022817386001894 0.017032396438523792" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.10667000       4.45030000       4.62102000       0.41230481      -0.64106457      -1.81019216
Cr       2.13642000       1.46395000       4.47838000      -0.68442580      -0.24552585       0.16841140
Cr       0.01028000       3.02241000       2.93516000       0.81477239      -0.54003639       1.00081462
Cr       4.19894000       0.01812000       8.94179000       0.00541260      -1.57390423       1.28012523
O        2.18743000      -0.13059000       3.20019000       0.02147344       0.74816625      -0.39168090
O        4.20909000      -1.30263000       4.43627000      -0.90266957      -0.44248555       0.58165521
O        4.12056000       1.36344000       4.50066000       0.39233964       0.51696244      -0.39645480
O        2.05269000       2.89285000       3.12114000      -0.18589889       0.92507826       0.20927937
O        2.25543000      -0.06922000       5.84822000      -0.48716315       0.77268135       0.88544336
O        0.10510000       1.64059000       4.42202000      -0.14439068      -0.25467758       0.26080247
O        0.05997000       4.30114000       4.58129000       0.46765775       1.13393307      -1.54659336
O        2.00324000       2.90484000       5.91164000      -0.29142921       0.40409210      -0.97637861
Zn       1.07553000       0.13536000       1.57861000       0.16674349      -0.96448007      -0.39735925
Zn       3.17734000       2.98800000       7.40507000       0.41527316       0.16126077       1.13212741
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.97162756 magmom=11.9998804 free_energy=-97.97162756 stress="0.03854271304943012 0.005035652177954936 -0.004187227208851805 0.005035652177954936 0.0060803203301866586 -0.009128939075828513 -0.004187227208851805 -0.009128939075828513 0.012003559601560753" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.14715000       4.39890000       4.58139000      -0.09083714       2.19238162      -1.63680573
Cr       2.09183000       1.46740000       4.46501000      -0.14008261      -0.07830941       0.60054363
Cr       4.23292000      -0.00182000       6.00728000       0.06914197       1.06070313       0.01082882
Cr       4.19364000       0.04299000       2.99127000       0.17090562       0.26980798       0.40701135
O        2.20604000      -0.03479000       3.15886000      -0.22178454       0.28449562      -0.07591553
O        4.12883000      -1.24106000       4.49043000       0.66700067      -1.39289378       0.12382451
O        4.08982000       1.46847000       4.52243000       0.14429138      -0.94405260      -0.21753222
O        2.03579000       3.03394000       3.21476000      -0.13684513      -1.00196487      -1.33475327
O        2.24350000      -0.10235000       5.86198000      -0.61998208       1.08729002       0.52627667
O        4.20726000      -1.29149000       7.54376000       1.00674413      -0.76650508      -0.56967278
O        0.09879000       4.37819000       4.48493000       0.29081937      -0.61892915       0.29858345
O        2.06160000       2.95012000       5.78822000      -0.60689106      -0.57177669       1.61392508
Zn       1.03176000       0.07141000       1.54951000       0.27157660      -0.16195443      -0.42582641
Zn       3.28172000       2.95484000       7.37083000      -0.80405718       0.64170763       0.67951242
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.95568693 magmom=11.9982837 free_energy=-97.95568693 stress="0.005591334709107746 0.0019944603163691353 -0.0015181048820856694 0.0019944603163691353 0.017779748443574342 -0.02675536309386147 -0.0015181048820856694 -0.02675536309386147 0.03038169663572712" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.18399000      -1.54054000       4.44225000      -0.76761584       0.53817556       1.01693606
Cr       2.04001000       1.47822000       4.49313000       0.34268123       0.95684144       0.85392311
Cr       4.21705000       0.01787000       6.07995000      -0.63872162      -0.43649684      -1.60044522
Cr       4.19789000       0.05552000       3.06996000       1.08576306      -0.51181409      -0.70072542
O        2.22864000       0.12670000       3.13432000      -0.53983173      -1.57141137      -0.40938786
O        4.11002000      -1.37373000       4.58916000       0.32148487       0.49962669      -0.44796263
O        4.04792000       1.36093000       4.50761000       0.61904939       0.45435977       0.57710817
O        1.96773000       3.00152000       3.12596000       0.85914843      -0.30422433      -0.52098877
O        2.16000000       0.07787000       5.92972000       0.46684111      -0.81670711      -0.72195286
O        0.04913000       1.69374000       4.57383000      -0.24937136      -0.56084838      -0.22840724
O        0.22491000       4.34183000       4.43023000      -1.14509011       0.93899938       1.25343152
O        1.97406000       2.95936000       5.83776000       0.63147034       0.56777805       0.52822678
Zn       0.99853000      -0.01129000       1.49598000       0.16521878      -0.02565188       0.17585088
Zn       3.35310000       2.95171000       7.37823000      -1.15102655       0.27137310       0.22439350
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.57386502 magmom=11.9996113 free_energy=-97.57386502 stress="-0.0006390018532967973 -0.0013377304175926721 -0.002791591352622988 -0.0013377304175926721 0.022816140933168208 0.02142043269415806 -0.002791591352622988 0.02142043269415806 0.044805304052031265" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.17213000      -1.44164000       4.33964000      -1.09099563      -1.64575513       1.94566376
Cr       2.02002000       1.54263000       4.56434000       1.90767095       0.42037697      -1.27778306
Cr       4.17398000       0.02377000       6.07550000       0.79978179      -0.84175575      -0.17595801
Cr       0.02418000       3.03827000       0.11724000      -0.17738832      -0.59067075      -1.04532057
O        2.20039000       0.03285000       3.11426000       0.05520776       0.24969441      -0.29901597
O        4.10420000      -1.39862000       4.59534000       0.25607189       0.34871948      -0.60760528
O        4.07975000       1.27481000       4.58503000       0.12466613       1.58958688      -0.07689273
O        1.99483000       2.91077000       2.99641000       0.00443474       0.97401768       1.43772006
O        2.17634000       0.12689000       5.84894000      -0.25690741      -1.45610981       0.69119260
O        0.13691000       1.63593000       4.53736000      -1.33318026       0.62870969       0.34609315
O        0.18785000       4.36503000       4.57870000      -0.35567046      -0.14727817      -0.55748365
O        1.96530000       3.05312000       5.96503000       0.93029978      -0.13076273      -1.00153957
Zn       0.97430000      -0.10361000       1.44113000       0.40547821       0.49819306       0.26986338
Zn       3.36406000       2.96718000       7.40273000      -1.26946917       0.10303416       0.35106588
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.5017315 magmom=11.9991007 free_energy=-97.5017315 stress="0.03062278626653644 -0.009515182316408946 0.005946807484459831 -0.009515182316408946 -0.010303185476366179 0.029143175086829978 0.005946807484459831 0.029143175086829978 0.015460482033267728" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.08504000      -1.42966000       4.35302000       0.17240262      -0.64122810       2.08259302
Cr       2.10560000       1.63792000       4.58198000       0.38050533      -2.16775623      -0.94314159
Cr       4.16873000      -0.02351000       6.04130000       0.49752694       0.12572890       0.42511175
Cr       0.10397000       2.99730000       0.10106000      -1.79425701       1.02719444      -0.62483286
O        2.20488000      -0.06456000       3.07659000       0.17295676       1.70929164      -0.46711903
O        4.10102000      -1.30015000       4.46956000       0.66594393      -1.28105685       0.72406603
O        4.11009000       1.38666000       4.66294000      -0.83519306      -0.99651683      -0.73664825
O        2.00999000       3.01573000       3.19094000      -0.12346180      -0.25585015      -1.13047368
O        2.19850000      -0.06737000       5.79902000      -0.53188419       1.19009508       0.58389423
O        0.08011000       1.71867000       4.54902000       0.44386311      -0.78890057       0.27581491
O        0.07462000       4.33621000       4.64999000       0.12513106       0.41372999      -1.27121734
O        2.08840000       3.11635000       5.87747000      -0.07429475      -0.41717763       0.33100992
Zn       0.97567000      -0.17947000       1.38978000       1.39499781       1.94029067       0.24953566
Zn       3.29923000       2.99348000       7.45616000      -0.49423674       0.14215563       0.50140722
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.48791326 magmom=11.9993419 free_energy=-97.48791326 stress="0.025345937696758584 -0.0004934699831066216 0.007411422901721573 -0.0004934699831066216 0.006700150764052393 -0.010546150655701792 0.007411422901721573 -0.010546150655701792 0.0057515639102252965" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.00277000       4.55247000       4.48367000       1.70303675       0.88792573      -1.09298753
Cr       2.21971000       1.62412000       4.53209000      -2.78344479      -2.01177599      -0.73820682
Cr       4.19297000      -0.08040000       6.02525000       0.10341133       0.31912324       0.07545655
Cr       0.08150000       3.00471000       6.03682000      -1.58570768       0.30088351       0.02915042
O        2.26326000       0.08729000       3.04484000      -0.34337169      -0.35745700       0.81446736
O        4.18008000      -1.34689000       4.44330000      -0.26537466      -0.52630015       0.61795786
O        4.03357000       1.33081000       4.59254000       2.74569631       0.06147560      -0.43111713
O        1.97736000       3.08087000       3.25591000       0.33010127      -0.61979343      -2.05865486
O        2.17717000      -0.08390000       5.82661000       0.39655209       1.18869575       0.09830162
O        0.10818000       1.72175000       4.59533000       0.28668834      -1.27928083      -0.62228857
O        0.01793000       4.33189000       4.48998000       0.18577560       0.56246369       0.28745144
O        2.15681000       3.07548000       5.80376000      -0.74551650       0.21347268       1.52008569
Zn       1.04137000      -0.17004000       1.35376000      -0.00200108       1.13339705       1.35681807
Zn       3.19537000       3.03116000       7.54168000      -0.02584530       0.12717016       0.14356590
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.76872182 magmom=11.9983141 free_energy=-97.76872182 stress="0.017699478922517557 -0.005572489595773784 0.012693109920581362 -0.005572489595773784 0.03693816498236597 -0.018040908857830714 0.012693109920581362 -0.018040908857830714 0.018950046390540865" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.02045000      -1.41611000       4.55616000       1.34220062      -1.08999151      -1.30999079
Cr       2.20958000       1.52093000       4.45596000      -0.46459420       1.68746323       1.13879224
Cr       4.22747000      -0.10925000       6.01269000       0.71705262       0.78452486      -0.52872770
Cr       4.21783000       0.01630000       8.97599000       1.43632668      -1.09358444      -0.05381023
O        2.27747000       0.13674000       3.16506000      -0.89110464      -1.70154634      -1.11302140
O        4.17740000      -1.42822000       4.52538000      -0.81504712       0.21842996      -0.48873026
O        0.00881000       4.25512000       1.46643000      -0.51570965       0.97744567       0.48414374
O        1.96115000       3.01050000       3.07163000      -0.02390241       0.14614649       1.91611503
O        2.25199000       0.08247000       5.82295000      -0.19119491      -0.65981737       0.34905702
O        0.19428000       1.58623000       4.54659000      -0.65417122       0.31142762      -0.24588678
O        0.05866000       4.38168000       4.39048000      -0.10307724      -0.10097425       1.02666297
O        2.04099000       3.05387000       5.89059000      -0.33414701       0.09901034      -0.66684011
Zn       1.10551000      -0.10196000       1.38341000      -0.37726010       0.71261810       0.97909234
Zn       3.10755000       3.06804000       7.61567000       0.87462858      -0.29115237      -1.48685607
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.99028647 magmom=12.000446 free_energy=-97.99028647 stress="0.0026332704554716223 -0.0018005766421429485 0.0027283990249572366 -0.0018005766421429485 0.030641567254605644 0.013702865230325049 0.0027283990249572366 0.013702865230325049 0.019984862670141892" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.09494000      -1.45238000       4.54191000      -0.73351627      -0.69293550      -0.15025838
Cr       2.16217000       1.50546000       4.45170000       0.46216534      -0.13174156       1.09152040
Cr       0.04338000       2.91754000       2.97850000      -0.66147285       1.36726095      -0.11823992
Cr       4.20149000      -0.02598000       8.93962000       0.33644403      -0.01744374       0.41551617
O        2.19699000      -0.05121000       3.14736000       0.11493480       0.68077142      -0.52124421
O        4.05069000      -1.40625000       4.51304000       1.29781165      -0.31043476      -0.45592678
O        0.06508000       4.29970000       1.43289000      -1.24725381       0.15510592       0.33423621
O        1.95814000       2.97664000       3.22089000       1.24953953       0.51489190      -1.08853040
O        2.31058000       0.08928000       5.81715000      -0.67827397      -0.53956433       0.60586698
O        0.17047000       1.57685000       4.46264000      -0.90428789      -0.08848161       0.22713871
O        0.10688000       4.36282000       4.49504000      -0.85695818       0.16224563      -0.14018455
O        1.90087000       3.05166000       5.83892000       1.60647455      -0.70024407       0.64369880
Zn       1.13345000      -0.01855000       1.45166000      -0.40670006       0.17946867       0.05681835
Zn       3.07846000       3.07998000       7.60769000       0.42109312      -0.57889891      -0.90041139
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.21534968 magmom=12.001161 free_energy=-98.21534968 stress="0.037883237098849575 0.0006514305142455865 -0.000581044616376417 0.0006514305142455865 0.024982569961615058 0.014061214835821926 -0.000581044616376417 0.014061214835821926 0.01419761900447774" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.12982000       4.46733000       4.51668000      -0.50965717       0.50199847       0.63714972
Cr       2.13159000       1.49030000       4.51502000      -0.32188763      -1.04327893      -0.33464124
Cr       0.06028000       3.02055000       2.93805000      -0.86369198      -0.21782797       0.78007216
Cr       4.22193000      -0.06408000       8.93311000      -0.54758914       0.44143151       0.54107558
O        2.18348000      -0.12950000       3.10040000       0.43813982       0.88045501       0.69823354
O        4.11981000      -1.37591000       4.43540000       0.63879930      -0.16191948       0.52545977
O        4.08992000       1.33636000       4.46170000       0.89059493       0.27224008      -0.10422943
O        2.09462000       3.01179000       3.24006000      -0.71725082      -0.48242802      -1.16854153
O        2.27203000      -0.02317000       5.86079000      -0.20686849       0.20306938      -0.12618662
O        0.04273000       1.63248000       4.41351000       0.73372882      -0.12455402       0.17685180
O        0.04932000       4.32425000       4.57591000       0.38070677       0.48390203      -1.14926587
O        2.00384000       2.94117000       5.85000000       0.06906282       0.20944160       0.46387722
Zn       1.13321000       0.06771000       1.51693000      -0.64692267      -0.47305201      -0.56496792
Zn       3.08076000       3.05936000       7.54566000       0.66283544      -0.48947764      -0.37488717
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.83138981 magmom=11.9982745 free_energy=-97.83138981 stress="0.031926866511420265 0.006716854621575065 -0.0050920401746508874 0.006716854621575065 0.015216445960762333 -0.008930311661179871 -0.0050920401746508874 -0.008930311661179871 0.006591199629867923" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.13564000       4.40857000       4.51855000       0.54193272       0.25805050      -0.14143539
Cr       2.08554000       1.41764000       4.56817000      -0.51623122       0.33160302      -1.60094346
Cr       0.01993000       3.11518000       2.94048000       0.17216693      -1.96860395       0.35317319
Cr       4.21682000      -0.06598000       8.95476000       0.49600759       1.22116503       0.12888174
O        2.27636000      -0.04691000       3.21149000      -1.14924081      -0.36411053      -0.83447274
O        0.03641000       1.68701000       1.45607000      -1.28779188      -0.11777681       0.54759496
O        4.00081000       1.37359000       4.48717000       1.90650413       0.53699443      -0.40788370
O        2.06963000       2.99456000       3.10312000      -0.55565634      -0.05585983       0.60766253
O        2.21324000      -0.10632000       5.85019000      -0.08338048       0.39587787       0.63119734
O        0.05766000       1.70948000       4.41813000       0.14175351      -1.03940413       0.22721637
O        0.08717000       4.31602000       4.46413000       0.36105883       0.76215347       0.54806932
O        2.09364000       2.85284000       5.86708000      -1.18410414       1.13941153      -0.44726260
Zn       1.10334000       0.13032000       1.56029000       0.28159991      -1.20284092      -0.10494074
Zn       3.12520000       3.01157000       7.45949000       0.87538125       0.10334031       0.49314318
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.58512211 magmom=11.999504 free_energy=-97.58512211 stress="0.0010519893113646913 0.005408909553100877 -0.005642879912631416 0.005408909553100877 0.021251388534803916 -0.014310520826693617 -0.005642879912631416 -0.014310520826693617 0.018619584902633476" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.16957000       4.37246000       4.51168000       0.23791889       1.52787436      -0.91132873
Cr       2.01647000       1.35611000       4.53386000       1.28259203       1.97935410      -0.44166877
Cr       4.21426000       0.10780000       5.97409000       0.22119592      -0.65235444       0.25689939
Cr       4.22704000       0.00999000       2.99747000       0.16512142       0.83653024       0.06821725
O        2.23662000      -0.01920000       3.22424000      -0.06699812      -0.60508082      -1.07360177
O        4.17455000      -1.22103000       4.56717000      -0.05803291      -1.53312131      -0.85742942
O        4.22283000       1.45012000       4.47218000      -1.14568891      -0.52109779       0.07961834
O        1.89666000       2.95383000       3.08851000       1.93135174      -0.22715428      -0.13301064
O        2.16953000      -0.09278000       5.88171000       0.22718580       0.54969555       0.35687759
O        0.12360000       1.64546000       4.50560000      -1.64008121      -0.41186786      -0.11572832
O        0.23546000       4.40380000       4.41206000      -1.72548660       0.04929713       0.95750219
O        1.94440000       2.95321000       5.76289000       1.06771469      -0.78601800       1.63801722
Zn       1.07502000       0.13928000       1.60244000       0.03348248      -0.54264394      -0.38870565
Zn       3.22682000       2.95642000       7.37742000      -0.53027522       0.33658708       0.56434132
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.509423 magmom=11.9999026 free_energy=-97.509423 stress="-0.0025703699370820334 0.008072813984479283 -0.01208721094078269 0.008072813984479283 0.027226088262490768 0.0039583893795886805 -0.01208721094078269 0.0039583893795886805 0.03615335384876439" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.19493000       4.41145000       4.45764000      -2.17000437       0.27271500       0.29615842
Cr       1.99210000       1.39909000       4.45657000       0.66715702       1.09303622       0.94571499
Cr       4.19107000       0.03603000       6.02659000       0.38997394      -0.27489323       0.25771276
Cr       0.00918000       3.14055000       0.04940000      -0.40606560      -2.08845987      -0.65839933
O        2.20031000      -0.06970000       3.11420000       0.54589615       0.52065463       0.84700300
O        4.02872000      -1.32334000       4.55207000       2.28933798       0.05759464      -0.11486792
O        0.01683000       4.37578000       1.49350000      -1.30198932       0.45662343       0.91283113
O        1.97434000       2.89164000       3.11792000       0.08241433       0.19571454      -0.02088482
O        2.20274000       0.05779000       5.91334000      -0.11599617      -0.42561480      -0.30958971
O        0.00982000       1.55184000       4.59563000       0.63484101       1.52956716      -0.68943886
O        0.17172000       4.42255000       4.53990000       0.08466901      -1.31149946      -0.49774016
O        1.93474000       2.98375000       5.85352000       1.17234213      -0.38567725      -0.20515244
Zn       1.04295000       0.11355000       1.62396000      -0.19694961      -0.26849036      -1.27355149
Zn       3.31412000       2.91259000       7.31408000      -1.67562650       0.62872936       0.51020444
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.23976316 magmom=11.99933 free_energy=-97.23976316 stress="0.027106388825168908 0.008580292535498218 -0.007142070650292191 0.008580292535498218 -0.0037950539042093607 0.03201165748155199 -0.007142070650292191 0.03201165748155199 -0.000777456426357061" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.13360000       4.47232000       4.41479000       0.72238325      -0.38448683       1.50820258
Cr       2.01038000       1.50758000       4.44140000       1.39876745      -0.72519296       2.24774195
Cr       4.18645000      -0.05337000       6.08290000       0.00803701       0.33713388      -1.71262914
Cr       0.02108000       3.15518000       0.08675000       0.33935977      -3.14311588       0.93032365
O        2.26973000      -0.01880000       3.17722000      -0.96133778       0.28986240      -0.91981553
O        4.14701000      -1.39541000       4.50151000      -0.65648045       1.08264254       0.30339944
O        4.03206000       1.30867000       4.63830000       1.23661814       1.50333903      -0.62100397
O        2.07576000       2.90839000       3.17503000      -0.50479890       1.14854268      -1.37714930
O        2.23935000       0.13241000       5.86539000      -1.27620907      -1.70806300       0.55778126
O        0.02975000       1.71451000       4.54581000      -0.00463205      -1.44290640       0.40119319
O        0.10188000       4.22387000       4.56009000       0.33175240       2.56934266      -1.09286873
O        2.07539000       2.95567000       5.87965000      -1.02479691       0.86404368      -0.87299230
Zn       1.00787000       0.06586000       1.58404000       0.64839589      -0.93623471      -0.63335537
Zn       3.33067000       2.90056000       7.28536000      -0.25705876       0.54509291       1.28117226
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.7997548 magmom=12.0055135 free_energy=-97.7997548 stress="0.02152978013920599 0.0052958244801770615 -0.004191494410052498 0.0052958244801770615 0.0026442206339801814 -0.0027141042713684817 -0.004191494410052498 -0.0027141042713684817 0.01546962624983524" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.10043000      -1.48098000       4.44188000      -0.07023789       0.62713040      -0.31151162
Cr       2.10155000       1.57469000       4.53556000      -0.22452645      -1.05675479      -0.94707925
Cr       4.17497000      -0.09756000       6.04963000       0.46221207       2.19387296       0.13917266
Cr       0.03826000       3.01310000       0.13783000      -0.70341854       1.49699925      -2.14010454
O        2.22718000       0.07965000       3.17447000       0.02697151      -0.16706146      -0.30169098
O        4.15379000      -1.27445000       4.51858000      -0.06159645      -1.66436191       0.20674814
O        4.01963000       1.43832000       4.66171000       1.24730718      -0.76044684      -0.69961643
O        2.04841000       3.08106000       3.08927000      -0.24772083      -0.93793004      -0.23433535
O        2.12048000      -0.07339000       5.87632000       0.44046283       0.66847538       0.08445461
O        0.11488000       1.68052000       4.53858000      -0.44375892      -0.78482828       0.49871852
O        0.12570000       4.33893000       4.43899000      -0.28033296      -0.42881254       0.84114293
O        2.02201000       3.06863000       5.75536000       0.24829890      -0.11402941       1.90657950
Zn       1.00210000      -0.01818000       1.51255000       0.40712866       0.11890194       0.23926729
Zn       3.31976000       2.92121000       7.31815000      -0.80078911       0.80884535       0.71825454
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.01312757 magmom=12.0007803 free_energy=-98.01312757 stress="0.014286357772822148 -0.0033556604248259924 0.00042602511554511386 -0.0033556604248259924 0.02908636530767183 -0.01919969494664093 0.00042602511554511386 -0.01919969494664093 0.03933960602204289" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.07088000      -1.43176000       4.45176000       0.22397156      -0.80376217      -0.41965387
Cr       2.17102000       1.57527000       4.57247000      -1.01427668      -0.34398139      -1.13019310
Cr       4.19312000      -0.02799000       6.02153000       0.69237785      -0.08762781       0.60849865
Cr       0.01611000       2.95275000       0.07998000      -0.48973160       1.08879058      -0.95078064
O        2.21389000       0.11967000       3.15810000       0.14171086      -0.44808282      -0.08306901
O        4.10327000      -1.34302000       4.55182000       0.20398679      -0.62412206      -0.31928310
O        4.14777000       1.37477000       4.54572000      -0.50955170      -0.61446774       0.13102136
O        1.95727000       3.08180000       3.04609000       0.54335153      -0.60615953       0.78524869
O        2.13838000      -0.12047000       5.86852000       0.77559285       1.77117640       0.23635326
O        0.15401000       1.58129000       4.60506000      -0.07375640       0.82352020      -0.49168620
O        0.13073000       4.36446000       4.45848000      -0.92247560      -0.41280998       0.40411702
O        1.97802000       3.11780000       5.87124000       0.67597979      -0.85677418      -0.01810824
Zn       1.02231000      -0.07680000       1.46703000       0.40405557       0.89973042       0.59070816
Zn       3.27313000       2.97276000       7.38215000      -0.65123482       0.21457007       0.65682702
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.90021204 magmom=11.9996197 free_energy=-97.90021204 stress="0.00714357412997647 -0.0007829054697937582 -6.77309970643656e-05 -0.0007829054697937582 0.021894887089591968 0.002532185769864905 -6.77309970643656e-05 0.002532185769864905 0.013684117459567416" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.05502000      -1.42717000       4.45175000       0.87166886      -1.00069981       1.39593045
Cr       2.17488000       1.55041000       4.53382000      -0.24378382      -0.01947960      -0.14811382
Cr       0.01434000       3.02810000       3.02881000      -0.30990390      -1.86326381      -0.53918605
Cr       4.21340000      -0.03886000       8.96680000       0.57442021      -0.59939017       1.48758149
O        2.23934000       0.05196000       3.16300000      -0.89774446      -0.36872627      -0.82203500
O        4.06090000      -1.47619000       4.52043000       0.31033149       0.61818169      -0.16570165
O        4.16016000       1.19806000       4.46795000       0.60890171       2.24987513       0.33193659
O        1.95421000       2.97274000       3.18723000       1.19107834       0.89622564      -0.70763515
O        2.30666000       0.11758000       5.84237000      -1.32003932      -1.26814405       0.69814765
O        0.18363000       1.66015000       4.56578000      -0.87680511      -0.96749786      -0.87324461
O        0.03850000       4.29347000       4.54224000       0.21728832       1.52133594      -0.39908011
O        2.00814000       3.00044000       5.93647000       0.00069552       0.44637693      -0.80504756
Zn       1.06093000      -0.08657000       1.45435000      -0.06275238       0.41107394       0.08757782
Zn       3.19796000       3.03501000       7.47655000      -0.06335547      -0.05586770       0.45886995
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.16613936 magmom=11.9986904 free_energy=-98.16613936 stress="0.04092955886926895 -0.006316089455198222 0.004517246123830095 -0.006316089455198222 0.02889900801753105 0.02120026031402193 0.004517246123830095 0.02120026031402193 0.022954309844838802" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.09470000      -1.48095000       4.52433000      -0.17975304       0.24059084       0.57305185
Cr       2.15576000       1.51394000       4.48302000       0.25339927      -0.59197560       0.06020496
Cr       0.05499000       2.99387000       2.99820000      -0.64293390       0.62902526      -0.78540132
Cr       4.20013000      -0.04957000       8.94180000       0.21105708       0.20540004       0.57401243
O        2.17266000      -0.08939000       3.10241000       0.44900042       0.80936282       0.39800096
O        4.05969000      -1.43323000       4.45515000       1.01216489       0.57984581       0.32771148
O        4.21399000       1.33633000       4.46283000      -0.62160141      -0.58278736      -0.07206593
O        2.10491000       3.02789000       3.23845000      -0.91495421      -0.08878005      -1.01936955
O        2.29112000       0.13515000       5.88426000      -0.23977183      -1.20240775      -0.36573507
O        0.10102000       1.64163000       4.39839000       0.14349928      -0.24768039       0.72128477
O        0.02690000       4.39197000       4.54938000       0.59155809      -0.33957714      -0.45021174
O        2.00646000       2.95442000       5.81603000      -0.07745559       0.54823029       0.87599108
Zn       1.09443000      -0.06925000       1.44919000      -0.26044676       0.60947703       0.06388586
Zn       3.12018000       3.08932000       7.58656000       0.27623772      -0.56872382      -0.90135978
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.79340765 magmom=11.9998911 free_energy=-97.79340765 stress="0.025980568259206995 -0.0037121653772667507 0.011686475290502504 -0.0037121653772667507 0.01681094934873737 0.002303749425676303 0.011686475290502504 0.002303749425676303 0.001072409176175641" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.14193000       4.46167000       4.62003000      -0.40850568       0.27004937      -2.34785067
Cr       2.14421000       1.44831000       4.44165000      -0.82044954       0.44644332       0.38130264
Cr       0.05211000       2.98548000       2.92541000      -0.27719385       1.57938930       1.14772120
Cr       4.20573000      -0.04338000       8.95228000       0.33120730       1.05166326      -1.26565917
O        2.21267000      -0.09073000       3.14861000      -0.02444499       0.57530554      -0.38087581
O        4.20275000      -1.25399000       4.45343000       0.18561628      -2.17835330       0.18883751
O        4.12270000       1.37723000       4.44551000       0.30629853      -0.09182712      -0.11877585
O        2.04472000       3.08394000       3.18841000      -0.45480002      -1.15986721       0.32777519
O        2.24543000      -0.08049000       5.82528000       0.14527860       1.47698621       0.80442010
O        0.06821000       1.62402000       4.34119000       0.44152316      -0.11692484       1.01017634
O        0.15448000       4.40086000       4.46624000      -0.93478478      -0.36068508       0.30762514
O        1.96201000       2.97719000       5.79890000       0.59989157      -0.96666213       1.42810610
Zn       1.11546000      -0.01743000       1.45101000      -0.33500652       0.17206615       0.42017481
Zn       3.05974000       3.11538000       7.64865000       1.24536994      -0.69758346      -1.90297754
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.40949704 magmom=12.0007936 free_energy=-97.40949704 stress="-0.010382747541088075 0.004721454720905138 0.004389502810550561 0.004721454720905138 0.013774699376764243 -0.018580037115468562 0.004389502810550561 -0.018580037115468562 0.013417284443500476" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.16169000       4.40595000       4.59976000       0.43551047      -0.07333001      -1.07581129
Cr       2.08186000       1.40197000       4.43268000      -0.23933696       0.81988292       1.72227504
Cr       0.01618000       3.06052000       2.90478000      -0.63846425      -1.03754090       0.89829019
Cr       0.00274000       3.01357000       5.90957000       0.42847221      -0.83511945       1.22241364
O        2.29552000       0.00851000       3.16245000      -1.08055804      -1.62966503      -1.19178027
O        0.12517000       1.64750000       1.49033000      -2.23740082       0.48851530      -0.19865256
O        4.03393000       1.33551000       4.40289000       1.56079911       1.03261195       0.25985525
O        1.88021000       2.91820000       3.21500000       2.59696702       0.86986834      -0.78341102
O        2.25945000      -0.08527000       5.81832000      -0.28816731       0.32363940       0.49365449
O        0.12975000       1.64459000       4.48897000      -1.18168166      -0.68574479      -0.30773429
O        0.17926000       4.30454000       4.44334000      -0.74309669       1.37658581       0.39260675
O        1.99759000       2.88992000       5.97912000       0.42184809       0.67001269      -1.24905998
Zn       1.12231000       0.05855000       1.47692000       0.21641242      -0.96651688       0.10685609
Zn       3.05489000       3.10478000       7.61672000       0.74869641      -0.35319934      -0.28950203
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.70209495 magmom=12.0009433 free_energy=-97.70209495 stress="0.01795472887105057 0.00018119640258827576 -0.0010880085050358514 0.00018119640258827576 0.04006293574421879 0.004963266325799578 -0.0010880085050358514 0.004963266325799578 0.0214707934402534" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.19487000       4.33825000       4.48279000      -0.61000537       1.58231408      -0.13088401
Cr       1.99638000       1.38974000       4.50625000       1.82184603      -0.03280148      -0.62531814
Cr       4.19213000       0.11093000       5.94675000       1.13140426      -1.21935770       0.25585635
Cr       0.06248000       3.04687000       5.92595000      -1.44440562      -0.61281565       2.02329687
O        2.24780000      -0.11476000       3.05709000       0.19753288       0.36563763       1.36059874
O        4.09351000      -1.37777000       4.49977000       1.13214701       0.48639761       0.07219612
O        4.18527000       1.39873000       4.42623000      -0.50753128      -0.25879839       0.35895316
O        2.06334000       2.84501000       3.15911000      -1.22974863       0.68809482       0.23960190
O        2.26320000       0.01725000       5.87490000      -0.62534886      -0.71942551      -0.35102038
O        0.05321000       1.59154000       4.63163000       0.22227456       0.37953418      -1.36971098
O        0.10361000       4.36439000       4.49983000       0.49992682       0.18672511      -0.56845239
O        2.07417000       2.91037000       5.90102000      -0.48724372       0.16232837      -0.80065398
Zn       1.13579000       0.10312000       1.51651000      -0.67900946      -0.40348226      -0.30333431
Zn       3.10003000       3.06668000       7.55141000       0.57816139      -0.60435081      -0.16112894
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.57089352 magmom=11.9998295 free_energy=-97.57089352 stress="0.024533815853818256 -5.330696309708629e-05 -0.004237274986955046 -5.330696309708629e-05 0.003346709476588563 0.00980854037937039 -0.004237274986955046 0.00980854037937039 -0.0009539287180690835" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.17587000       4.35917000       4.36488000      -1.11224264       1.56757081       1.65333626
Cr       2.00668000       1.38330000       4.54251000       1.13307847       0.79547672      -1.61264838
Cr       4.17925000       0.08987000       6.00344000       0.68752917      -1.19195702       0.42664946
Cr       0.04194000       3.04625000       0.04266000      -0.50770081      -0.04116870      -0.79936893
O        2.24086000      -0.14486000       3.17588000      -0.16294449       1.76028453      -1.01549643
O        4.03669000      -1.25904000       4.52793000       2.44684172      -1.25811737      -0.07187472
O        0.00339000       4.36517000       1.52551000      -0.74904282       0.52276214      -0.20140174
O        2.05061000       2.91067000       3.15127000      -0.61426134      -0.73270348      -1.26985747
O        2.20927000       0.00928000       5.84891000      -0.41552208      -0.50900262       0.83335281
O        0.05090000       1.64001000       4.54660000      -0.22546183       0.11247871      -0.32787488
O        0.11703000       4.38945000       4.48143000      -0.17977587      -0.18669196       0.17033369
O        2.02671000       2.96487000       5.67674000       0.25409646      -0.41297085       2.54747504
Zn       1.12613000       0.11257000       1.54308000      -0.44287904      -0.34016321      -0.09591730
Zn       3.16984000       3.00346000       7.48429000      -0.11171491      -0.08579771      -0.23670740
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.74972488 magmom=11.9998697 free_energy=-97.74972488 stress="0.030197624507741164 0.008673351869946349 -0.004963686054805276 0.008673351869946349 0.00952627533809536 -0.0003964192035724904 -0.004963686054805276 -0.0003964192035724904 0.01674522834230587" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.09829000       4.44484000       4.35198000       0.79265276      -0.03631261       2.05651146
Cr       2.06965000       1.42944000       4.50650000       0.06670051       1.66348189       0.75526956
Cr       4.19770000       0.01112000       6.05370000      -0.38261995      -0.28086137      -1.47194911
Cr       0.00206000       3.04243000       0.09840000       1.18278884      -0.16566252      -1.33537128
O        2.24355000       0.06258000       3.18825000      -0.14028685      -1.28067616      -0.91844071
O        0.11092000       1.69440000       1.52850000      -2.43121375       0.23978572      -0.22431938
O        4.13464000       1.35767000       4.57406000      -0.17481792       0.65600219      -0.21467612
O        1.92609000       2.92758000       3.04940000       1.38691641       0.47334178       0.44857481
O        2.14882000      -0.04766000       5.87581000       0.42649000      -0.19051619      -0.58817767
O        0.07705000       1.70560000       4.44095000      -0.43677357      -1.50999931       1.46685537
O        0.12925000       4.33502000       4.48687000      -0.36387751       0.66489435       0.44273169
O        1.99439000       2.96134000       5.81987000       0.35668617       0.39966989      -0.18134565
Zn       1.09676000       0.09925000       1.55735000       0.11931686      -1.16405136      -0.34440892
Zn       3.22071000       2.94804000       7.41742000      -0.40196202       0.53090370       0.10874593
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.21058907 magmom=11.9990514 free_energy=-98.21058907 stress="0.01106509510864534 0.0035430166539102206 -0.007795526097343488 0.0035430166539102206 0.031324844526154756 -0.0054841897740416715 -0.007795526097343488 -0.0054841897740416715 0.03259482626448771" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.06957000       4.51800000       4.45513000       1.02182835      -0.52821374      -0.36446369
Cr       2.11889000       1.54446000       4.50096000      -0.96888651      -0.53790662      -0.07758512
Cr       4.20424000      -0.07568000       6.03055000       0.16177740       0.88713523      -0.00227564
Cr       0.02613000       3.03209000       0.07034000      -0.52738789      -0.03656213      -0.70444747
O        2.25151000       0.05834000       3.11380000      -0.32555023      -0.25786337       0.29158486
O        4.18549000      -1.29413000       4.48689000      -0.48289754      -1.03323964       0.30959360
O        4.02122000       1.40825000       4.56011000       1.79149130       0.00157471       0.03470787
O        1.99449000       3.01793000       3.09201000      -0.01367811      -0.23016753       0.30827096
O        2.20091000      -0.09319000       5.78932000      -0.32015853       1.07985365       1.23308556
O        0.07278000       1.58855000       4.55422000       0.36159532       0.57649047      -0.24232005
O        0.12188000       4.32997000       4.53964000      -0.51916440      -0.05843046      -0.45853372
O        1.99414000       3.01422000       5.88951000       0.29799478       0.08174161      -0.61552283
Zn       1.07419000       0.03838000       1.54902000      -0.15407590      -0.27468384      -0.60744419
Zn       3.24227000       2.92891000       7.37332000      -0.32288804       0.33027167       0.89534986
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.83041649 magmom=11.9989967 free_energy=-97.83041649 stress="0.0005773463100080208 -0.0006939138641561684 -0.0025242407594117853 -0.0006939138641561684 0.018255421181589623 0.0022540618575477346 -0.0025242407594117853 0.0022540618575477346 0.02257702502358222" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.07956000      -1.42856000       4.54496000      -1.43652260       0.00709872      -1.17704206
Cr       2.13419000       1.62497000       4.49854000       0.76922513      -2.28965053       0.17971521
Cr       4.21825000      -0.10570000       5.99703000       0.34937293       1.58109062       0.58311960
Cr       0.01925000       3.01274000       6.00203000      -1.28048247      -0.17861071       0.82966674
O        2.23217000      -0.01315000       3.13573000      -0.30696482       0.96222758      -0.03218669
O        3.93657000      -1.36769000       4.49990000       3.30637454      -0.27840244       0.12184468
O        4.14816000       1.39767000       4.52984000      -0.16239835      -0.79274778      -0.07492353
O        2.04455000       3.05865000       3.22732000      -0.37994236      -0.24287097      -1.69986973
O        2.23541000       0.04754000       5.86738000      -0.43407206       0.25005527       0.48558633
O        0.14925000       1.60072000       4.61767000      -0.52683843      -0.07601879      -1.14126424
O        0.07012000       4.28864000       4.50932000      -0.18140937       0.48727229      -0.32979195
O        2.01221000       3.07267000       5.81496000       0.31387198      -0.29268288       1.45125924
Zn       1.04968000      -0.04130000       1.51047000       0.25740811       0.51049708      -0.01400154
Zn       3.24441000       2.93162000       7.37733000      -0.28762222       0.35274254       0.81788794
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.77230679 magmom=12.0005998 free_energy=-97.77230679 stress="0.03919172772515344 -0.001258359736265102 -0.0007538051138188223 -0.001258359736265102 0.023203160423997123 0.008037165211891725 -0.0007538051138188223 0.008037165211891725 0.018814791670688696" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.04961000      -1.39079000       4.56285000       0.68758786      -1.02482478      -0.12047481
Cr       2.18587000       1.58616000       4.50739000      -0.27130050       0.21332155       0.44188968
Cr       0.01606000       2.96112000       2.99134000       0.19923654      -0.23389753      -0.15857796
Cr       4.17142000      -0.02542000       2.97258000       1.13794459      -0.78924377       0.29295986
O        2.18606000       0.07121000       3.22346000      -0.07776434      -0.50163475      -0.62435478
O        4.14966000      -1.45703000       4.55665000      -1.03210787       0.87786858      -0.52473301
O        0.01003000       4.19945000       1.47812000      -0.74815244       1.71201765      -0.01293933
O        2.00141000       3.03438000       3.14098000       0.85036979       0.41776391      -0.00548875
O        2.23812000       0.25044000       6.00371000       0.10320637      -1.63890409      -1.40657233
O        0.18004000       1.68055000       4.46239000      -0.69494467      -0.99043375       0.63382654
O        0.02203000       4.29406000       4.43988000       0.72151149       0.96978292       0.94753815
O        2.03975000       3.08246000       5.89086000      -0.57609691       0.03057863      -0.61217931
Zn       1.03024000      -0.10718000       1.46565000      -0.00225123       0.41960081       0.66299254
Zn       3.22803000       2.95773000       7.43450000      -0.29723869       0.53800460       0.48611352
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.73665144 magmom=11.998622 free_energy=-97.73665144 stress="0.02492462327908661 -0.0035528171089887375 0.005029208493865448 -0.0035528171089887375 0.020798126266105107 0.010793608192438306 0.005029208493865448 0.010793608192438306 0.019389476076918676" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.05032000      -1.41180000       4.56036000       1.50825695      -0.59556317      -0.11577808
Cr       2.22191000       1.53852000       4.54015000      -1.75297210       1.40954628      -0.94388705
Cr       0.08204000       3.04682000       2.98166000      -0.30454779      -0.79703643      -0.08117320
Cr       4.12771000      -0.11460000       2.95797000       1.67510469       0.83879372      -0.20814071
O        2.16259000       0.07021000       3.23977000      -0.10836733      -0.80222206      -1.36087686
O        0.00770000       1.65698000       1.52880000      -1.03489574      -0.67823892      -0.33673249
O        4.17117000       1.23598000       4.41107000       0.22437226       1.37035999       0.35958404
O        2.04941000       3.08097000       3.07986000       0.11842485       0.04104776       1.33101857
O        2.28864000       0.13416000       5.85360000      -0.46198009      -1.07130733       1.03486103
O        0.11342000       1.64916000       4.37989000       0.18996300      -0.03577472       0.92890744
O        0.13401000       4.41535000       4.53045000      -1.06944613      -0.33980914      -0.30531121
O        1.94653000       3.07652000       5.85003000       0.58611392      -0.60047998       0.24327985
Zn       1.01127000      -0.15437000       1.44419000       0.46727087       1.23083876       0.30363562
Zn       3.18872000       3.02218000       7.53014000      -0.03729734       0.02984526      -0.84938694
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.14727924 magmom=11.998807 free_energy=-97.14727924 stress="-0.0006633042613425208 -0.010793970212450626 0.00657333082587445 -0.010793970212450626 0.004845236922833021 -0.018956990331586793 0.00657333082587445 -0.018956990331586793 0.00528842743053463" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.12301000      -1.48146000       4.54545000      -0.02303025       0.24097897      -0.36521141
Cr       2.15771000       1.54315000       4.52905000      -1.10780420      -1.61201303      -0.86365539
Cr       0.13155000       3.08633000       2.96292000      -1.99607640      -0.23782962       0.08226912
Cr       4.17824000      -0.15478000       8.92686000      -0.18073749       3.37402523       0.07278194
O        2.17507000      -0.08485000       3.06206000       0.16708509       0.66448247       0.42111634
O        4.13568000      -1.27008000       4.44632000       0.94404342      -1.62213929       1.05922792
O        4.04442000       1.46658000       4.41895000       0.79842748      -1.86567678       0.48547776
O        2.08797000       3.11387000       3.26098000      -0.26128634      -1.39823254      -1.71796886
O        2.30230000      -0.13159000       5.79977000      -0.08845201       2.64709382       1.78089187
O        0.10045000       1.65117000       4.46205000       0.33480670      -0.39266403      -0.96044594
O        0.14560000       4.45702000       4.58398000      -0.89801110      -0.77255534      -0.91798707
O        1.92635000       2.96559000       5.80312000       1.05648374       0.20776633       1.81786247
Zn       1.02096000      -0.13865000       1.43873000       0.99965326       1.55734728      -0.06141854
Zn       3.14052000       3.09637000       7.60060000       0.25489810      -0.79058347      -0.83294021
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.87870957 magmom=11.9996497 free_energy=-97.87870957 stress="0.004163918979587198 -0.0019671308263294316 0.0064719105592880724 -0.0019671308263294316 0.04001014502882453 0.009970566823040738 0.0064719105592880724 0.009970566823040738 0.031653623403065954" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.18901000      -1.52544000       4.52784000      -0.80140168      -0.02815772       0.60272165
Cr       2.05543000       1.47520000       4.48502000       1.48341489      -1.14415267       0.82541958
Cr       0.06339000       3.08960000       2.94900000      -1.12367494      -1.35251547       0.55058685
Cr       4.22851000      -0.02957000       8.91771000       0.16065983       0.24818600       1.19281945
O        2.25925000      -0.13549000       3.02732000      -0.51374381       0.45281106       1.07562507
O        4.14680000      -1.40464000       4.49536000       0.36230679       0.36979991      -0.20634309
O        4.02895000       1.34483000       4.50697000       1.10206545       0.45415375      -1.08883954
O        2.03011000       2.95143000       3.22231000       0.30693170       0.76106581      -0.66425984
O        2.29664000      -0.00348000       5.93380000      -0.42096449      -0.32759880      -1.45389096
O        0.14518000       1.66949000       4.43594000      -1.03590207      -0.51724932       0.15195368
O        0.05170000       4.33505000       4.47275000       0.88689200       0.78337856       0.46103685
O        2.05044000       2.88695000       5.96754000      -0.64801770       0.89401199      -1.11649931
Zn       1.06953000      -0.05165000       1.43391000      -0.43835176       0.07328841       0.38207275
Zn       3.11272000       3.12433000       7.61778000       0.67978578      -0.66702151      -0.71240314
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.95461353 magmom=11.9987437 free_energy=-97.95461353 stress="0.019181492683780898 -0.0008857781105876939 0.006732236383910166 -0.0008857781105876939 0.017284970589679448 0.011466514815842706 0.006732236383910166 0.011466514815842706 0.008370069046010635" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.20368000       4.43485000       4.53442000      -0.93337762      -0.60660200      -0.66856878
Cr       2.04292000       1.38211000       4.47860000       0.70997017       2.20499123      -0.51724052
Cr       4.19447000       0.02809000       5.96546000       1.54672017      -0.80759405       0.31706163
Cr       0.02992000       3.08169000       5.96460000       0.00061271      -2.22595016      -0.10431982
O        2.28196000      -0.08923000       3.20314000      -0.74290379       0.17721851      -1.35600995
O        4.16994000      -1.42504000       4.51540000       0.00390077       0.59383209      -0.20105400
O        4.17024000       1.27385000       4.44434000      -0.15394303       1.75838643       0.55887145
O        1.97955000       2.90580000       3.13135000       0.17159763       0.37738410       0.50088152
O        2.24165000       0.05518000       5.81520000      -0.60624235      -1.44238777       1.03269426
O        0.07598000       1.64151000       4.44741000      -0.14372746       0.05163766       0.43374592
O        0.12991000       4.31027000       4.45030000      -0.14603164       1.28589021       0.33613562
O        2.02957000       2.97123000       5.88692000       0.09089577      -0.13423205      -0.26614401
Zn       1.09602000       0.02278000       1.44709000      -0.03249613      -0.48801668       0.62093566
Zn       3.12112000       3.11231000       7.59421000       0.23502478      -0.74455753      -0.68698896
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.96680486 magmom=11.9987892 free_energy=-97.96680486 stress="0.032483350564692 -0.0021684861674396492 0.0022843358668987014 -0.0021684861674396492 0.016226204116634182 -0.006414242909666606 0.0022843358668987014 -0.006414242909666606 0.010277403574755746" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.16346000       4.39060000       4.49008000      -0.47244499       1.90974368      -1.22370767
Cr       2.07642000       1.40962000       4.46092000       0.31360858       0.94819706       0.60357424
Cr       4.18003000      -0.06050000       6.00684000       0.50826978       1.68637296       0.05631975
Cr       0.05652000       3.07516000       6.00577000      -1.12693176      -0.23563026      -0.16549318
O        2.20744000      -0.00787000       3.17236000       0.46665318      -0.32312747      -0.86589640
O        4.15113000      -1.30696000       4.49806000       0.48875355      -0.75162401      -0.21895164
O        4.23506000       1.42698000       4.44957000      -1.20394442      -0.81982486       0.68123353
O        1.94858000       2.94555000       3.16411000       0.44651305      -0.39144277      -0.87511961
O        2.15605000      -0.10822000       5.79244000       0.69065824       0.86686991       0.66984314
O        0.03638000       1.65999000       4.53001000       0.23614293      -0.20840149      -0.13262720
O        0.17907000       4.43035000       4.51036000      -1.21619655      -0.61672749      -0.35374894
O        1.98665000       3.00262000       5.75083000       1.04445523      -1.27372486       1.91734969
Zn       1.11379000       0.06443000       1.49091000      -0.13311462      -0.16138199       0.14424259
Zn       3.14269000       3.06202000       7.54051000      -0.04242220      -0.62929840      -0.23701832
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.00266063 magmom=11.9984745 free_energy=-98.00266063 stress="0.017918608827074956 0.005506907949758045 -0.007347897034049643 0.005506907949758045 0.03431814083802165 -0.007102585864920393 -0.007347897034049643 -0.007102585864920393 0.022681408065894054" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.08071000       4.44799000       4.38306000       0.78897542       0.91802386       1.36827345
Cr       2.13170000       1.50499000       4.47076000      -0.57913217      -1.13115216       0.81617399
Cr       4.20537000      -0.06464000       6.05006000      -0.66281300       1.03392553      -0.75458902
Cr       0.02647000       3.03912000       0.04191000       0.15343746       0.47163144      -0.22662961
O        2.24907000       0.04051000       3.05017000       0.12993386      -0.41712122       1.32580531
O        4.16465000      -1.26938000       4.46193000      -0.32905297      -1.38511792       0.40171745
O        4.04939000       1.41394000       4.58536000       1.37509219      -0.27552753      -0.42991543
O        1.97162000       2.94111000       3.10975000       0.31819254       0.33183421      -0.19772375
O        2.22736000      -0.15569000       5.85893000      -0.47244013       0.73124748      -0.35178090
O        0.09214000       1.68951000       4.57448000      -0.12663044      -1.02566986      -0.32749780
O        0.06669000       4.38595000       4.52303000       0.69937786      -0.64663549      -0.23838138
O        2.07188000       2.87134000       5.87864000      -0.74103339       1.32278002      -0.66675351
Zn       1.11845000       0.09454000       1.54079000      -0.81678772      -0.42013996      -1.06716914
Zn       3.16547000       2.97301000       7.46585000       0.26288048       0.49192160       0.34847034
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.64089298 magmom=12.0004201 free_energy=-97.64089298 stress="-0.005092351482401559 0.0041414894736678965 -0.0032519830600189472 0.0041414894736678965 0.015391729700616039 0.005382985551052175 -0.0032519830600189472 0.005382985551052175 0.01636133395013025" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.03304000      -1.41984000       4.34567000       1.37046972      -2.22337869       2.43705986
Cr       2.15930000       1.56172000       4.53262000      -0.84614620      -0.81418172      -0.20617862
Cr       4.20029000      -0.02143000       6.04847000       0.46392179      -2.22784527      -0.89019057
Cr       0.00178000       3.00256000       0.06536000       1.29153344      -1.04392249      -0.10235572
O        2.32488000       0.02293000       3.18044000      -1.72757630       0.92913610      -1.49723611
O        4.09565000      -1.41493000       4.48810000      -0.21876113       0.58382453       0.20445990
O        4.06548000       1.29227000       4.63795000       1.76191603       1.47499980      -1.04032879
O        2.02506000       2.98615000       3.07679000      -0.05753407       0.16727090       0.23415732
O        2.25609000      -0.03792000       5.84966000      -1.34657985       0.16468619       0.38347977
O        0.15452000       1.59553000       4.54460000      -0.55881508      -0.20381329      -0.13947546
O        0.08292000       4.19645000       4.49371000      -0.34054984       2.35531453       0.50041562
O        2.00423000       2.94708000       5.87272000       0.02690746       0.95198844      -0.09238365
Zn       1.08720000       0.10500000       1.54704000       0.13095305      -0.76202699      -0.38627770
Zn       3.20795000       2.89150000       7.39886000       0.05026099       0.64794796       0.59485415
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.45716717 magmom=12.0016158 free_energy=-97.45716717 stress="0.015678227053055747 0.010073077075573315 -0.0009500357078235054 0.010073077075573315 0.02371050131229078 0.009327255850567958 -0.0009500357078235054 0.009327255850567958 0.02611642932294622" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.05486000      -1.39087000       4.44262000      -1.02770247      -0.74481428       0.26751266
Cr       2.13381000       1.58052000       4.58499000       0.49975751       0.25443707      -2.00233582
Cr       4.21098000      -0.06734000       5.99999000       0.72836895       0.64966925       0.63797256
Cr       0.02864000       2.92004000       0.07227000      -1.27237108       1.15644825      -0.98030240
O        2.17517000       0.11547000       3.16873000       0.82789250      -0.09458770      -0.02004014
O        3.97542000      -1.42760000       4.55544000       1.54158079       0.64402602      -0.29983139
O        0.13801000       4.32647000       1.51620000      -1.97944186      -0.47585830       0.33511265
O        2.03769000       3.05907000       3.15061000      -0.20045115      -0.64992308      -0.37987093
O        2.11735000       0.12821000       5.86140000       1.03250218      -0.70362724       0.34231910
O        0.14817000       1.50935000       4.47888000      -0.50813142       1.04869401       0.33052525
O        0.09536000       4.29562000       4.50537000      -0.50030330      -0.49163876      -0.20226654
O        1.91120000       3.16392000       5.78630000       1.75357321      -1.41306150       1.35574144
Zn       1.05327000       0.07616000       1.52950000       0.09255094      -0.36010175       0.05154685
Zn       3.25671000       2.84126000       7.36076000      -0.98782480       1.18033801       0.56391672
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.72344187 magmom=11.9986692 free_energy=-97.72344187 stress="0.03973444076235019 0.006252080869210496 -0.006282534028597905 0.006252080869210496 0.006978509407044769 0.0014788795936972895 -0.006282534028597905 0.0014788795936972895 0.0015234803755788272" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.03849000      -1.42992000       4.56969000       0.42331043       0.71379046      -0.88159489
Cr       2.12467000       1.59685000       4.52307000       0.86270266      -0.52544575      -0.18312832
Cr       0.02807000       2.92161000       2.98907000      -0.50110511       2.21397370       0.50052201
Cr       0.00183000       2.91557000       0.02388000      -0.58084094       1.59776581      -0.51355220
O        2.17489000       0.18834000       3.16698000       0.17133215      -1.48961296      -0.18439587
O        4.06293000      -1.27905000       4.54003000       0.19970205      -2.07669053      -0.57631775
O        0.05566000       4.26621000       1.43587000      -0.99869840       1.09176736       0.86134302
O        1.98485000       3.03590000       3.20794000       0.86685908       0.34465569      -0.75424994
O        2.18575000       0.16728000       5.87713000       0.14678983      -1.00293199       0.19897064
O        0.09609000       1.65360000       4.47658000      -0.06636099      -0.99646293       0.51210917
O        0.07506000       4.29332000       4.49806000       0.25128110      -0.05437618       0.25734490
O        2.06888000       3.10629000       5.89696000      -0.76668585      -0.66445631      -0.46250437
Zn       1.02614000       0.02276000       1.51238000       0.16340555      -0.09044461       0.02112443
Zn       3.25439000       2.85924000       7.35587000      -0.17169157       0.93846824       1.20432917
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.70512608 magmom=12.0000591 free_energy=-97.70512608 stress="0.005015175584067542 0.0021129110274431986 -0.005252197941696492 0.0021129110274431986 0.0118773754422269 -0.005749561602890168 -0.005252197941696492 -0.005749561602890168 0.015177414845722858" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.05001000      -1.44644000       4.64634000       2.33904777      -0.78798755      -1.63719740
Cr       2.14996000       1.57213000       4.43434000      -1.61417556      -1.06606343       1.23477165
Cr       0.06672000       3.01878000       2.99630000      -0.77856481      -0.88151220      -0.73278969
Cr       4.17382000       0.00173000       2.96299000       0.79274015      -1.25548560       1.69756310
O        2.23533000       0.00427000       3.19150000      -1.26420345      -0.19040384      -0.64575107
O        4.19923000      -1.36346000       4.44988000      -0.73218397       0.25339374       0.74975637
O        4.00302000       1.33319000       4.49501000       2.83296859       0.78901876      -0.23851280
O        2.03543000       3.05073000       3.16816000       0.46680841       0.28422732      -0.58399026
O        2.31581000       0.01237000       5.88627000      -1.14938873       0.26072145       0.62782837
O        0.07648000       1.70514000       4.53247000       0.23183715      -1.21855166      -0.90383165
O        0.12683000       4.26151000       4.52553000      -0.73323414       1.99477076      -0.24037198
O        2.07321000       2.91278000       5.87955000      -0.70646026       1.13131145      -0.12148666
Zn       1.00727000      -0.03741000       1.49512000       0.38681977       0.13957379       0.01324872
Zn       3.23739000       2.93498000       7.41655000      -0.07201092       0.54698701       0.78076330
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.99531702 magmom=11.9988874 free_energy=-97.99531702 stress="0.019319404932113215 -0.005259956786656914 0.002523479551200302 -0.005259956786656914 0.030801509009261912 0.0036895044361890616 0.002523479551200302 0.0036895044361890616 0.04339892347529129" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.16246000      -1.49455000       4.61682000      -0.46190226      -0.77109894      -1.45217574
Cr       2.11177000       1.50283000       4.42468000      -0.46886505      -0.30761338       0.63692951
Cr       0.05411000       3.06854000       2.97465000      -0.08739055      -0.48436549       0.51063180
Cr       4.15192000       0.01061000       2.98041000       0.98115599      -0.56100061      -0.32060257
O        2.16451000      -0.15494000       3.15237000       0.39831037       1.55191101       0.02426360
O        4.16895000      -1.36392000       4.49288000       0.07728729       0.49173523       0.21379306
O        4.09808000       1.45080000       4.52177000      -0.49957627      -1.66237606      -0.52537981
O        2.09693000       3.06447000       3.10403000      -0.78807335      -0.51985493       0.55842239
O        2.28032000      -0.08545000       5.93662000      -0.06318530       1.19227476      -0.24897949
O        0.12245000       1.62083000       4.45794000      -0.15919693       0.77774824      -0.17432686
O        0.11697000       4.44548000       4.52723000       0.02851028      -1.11740284      -0.12249495
O        1.92615000       2.93476000       5.78035000       0.73366058       0.21718252       1.30341842
Zn       1.01340000      -0.07400000       1.48223000       0.77153849       1.09023464       0.12384308
Zn       3.22192000       3.01940000       7.50193000      -0.46227328       0.10262584      -0.52734244
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.03181877 magmom=11.99972 free_energy=-98.03181877 stress="0.010152859265839064 -0.004022680075547387 0.0017625303061718474 -0.004022680075547387 0.018877906385188468 0.006542492690204159 0.0017625303061718474 0.006542492690204159 0.0161893912027305" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.22575000      -1.56845000       4.51490000      -2.19405761       1.01749512       0.62479375
Cr       2.04761000       1.43749000       4.46449000       1.21621610       0.54865778       0.70060633
Cr       0.02796000       3.07927000       2.98374000      -0.55985997      -0.07039758       0.42304221
Cr       4.19648000      -0.01938000       2.98167000       0.51997866       0.59969528      -0.65259105
O        2.19334000      -0.03025000       3.15812000      -0.15810588      -0.39138912      -0.63207719
O        4.12954000      -1.26052000       4.55494000       1.11484219      -1.83572526      -0.76072386
O        4.13317000       1.26941000       4.44723000      -0.16889921       1.80609045       0.05958152
O        2.00069000       2.97605000       3.17357000       0.98416904       0.17910583      -0.69962896
O        2.24486000       0.01809000       5.87366000      -0.38049891      -0.25699702      -0.05519384
O        0.13757000       1.69594000       4.37970000      -1.25870599      -0.82270789       1.10773777
O        0.13135000       4.39301000       4.50097000      -0.17217660       0.20794111       0.09082385
O        1.93006000       3.00963000       5.87241000       1.17691619      -0.57869175       0.22509566
Zn       1.05134000      -0.05983000       1.47885000      -0.04318293       0.25526202       0.08009974
Zn       3.18809000       3.09228000       7.54955000      -0.07663508      -0.65833896      -0.51156595
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.92771773 magmom=11.9984983 free_energy=-97.92771773 stress="0.04274726116387979 -0.004586167563930041 -0.00013759312621221842 -0.004586167563930041 0.010857890237665365 -0.0004953429101990801 -0.00013759312621221842 -0.0004953429101990801 0.010523844943874492" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.16941000       4.40680000       4.44287000       0.32323401       1.18869646       1.00135533
Cr       2.04342000       1.41559000       4.52932000       0.80025911       1.79615464      -1.35601046
Cr       4.21110000       0.07050000       6.00349000       0.13587810      -1.25603255      -1.14376912
Cr       0.04388000       2.98420000       5.95573000      -0.45750027       0.27545489       1.34429580
O        2.24423000       0.04981000       3.10736000      -0.25352111      -1.22162138      -0.09176031
O        4.21235000      -1.41165000       4.48077000      -0.83478311       0.71624605      -0.02325519
O        4.09610000       1.31204000       4.40595000       0.49398076       0.72019293       0.94189204
O        2.00473000       2.92438000       3.19011000      -0.07299439       0.24665893      -0.58489425
O        2.19251000       0.05100000       5.77819000       0.20233987      -1.82766022       1.34884163
O        0.00532000       1.69137000       4.49532000       0.85009997      -0.30582133      -0.24362821
O        0.14218000       4.30712000       4.48933000      -0.12966919       1.23172761       0.07672282
O        2.10221000       2.99595000       5.94434000      -0.86073377      -0.24159884      -1.32140128
Zn       1.09181000      -0.02310000       1.48032000      -0.20512478      -0.18145470      -0.00807741
Zn       3.14724000       3.13003000       7.57091000       0.00853480      -1.14094248       0.05968862
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.79061634 magmom=11.9984459 free_energy=-97.79061634 stress="0.022087888869786212 -0.0012757770482129359 0.006254856780394234 -0.0012757770482129359 0.03234560222463084 -0.007145893662012922 0.006254856780394234 -0.007145893662012922 0.022082446217654858" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.10264000       4.45789000       4.41817000       0.72767820      -0.37500261      -0.31936968
Cr       2.10705000       1.47826000       4.52856000       0.10512924      -1.22751970      -1.33543975
Cr       4.14889000      -0.01693000       5.97200000       1.40240051      -0.24639524       0.56277055
Cr       0.11580000       3.02241000       6.00400000      -1.57728492       0.27161536       0.31575537
O        2.29287000      -0.09054000       3.09340000      -0.19516026       1.14766832       0.18505343
O        4.12444000      -1.43638000       4.36691000       0.56340173       0.81657729       1.06907155
O        4.10777000       1.46650000       4.55686000       0.15194787      -1.57911953      -0.36007227
O        1.97539000       2.93746000       3.13949000      -0.59520134      -0.23117696      -0.25117021
O        2.20965000      -0.19810000       5.83011000      -0.13685652       1.59304697       0.16118482
O        0.05586000       1.66078000       4.61521000       0.53932356      -0.28171903      -1.38888034
O        0.13915000       4.36532000       4.48163000      -0.90882124       0.00356639      -0.05181268
O        2.11973000       2.93701000       5.74339000      -0.39463954       0.83436039       1.86132083
Zn       1.13125000       0.01622000       1.48442000      -0.30911726      -0.02963722       0.29800170
Zn       3.09639000       3.10740000       7.58948000       0.62719996      -0.69626443      -0.74641333
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.34449845 magmom=11.9997893 free_energy=-97.34449845 stress="-0.01534346421665124 3.755178999551159e-05 0.004057229668445803 3.755178999551159e-05 0.02525351895335808 0.009542877140702314 0.004057229668445803 0.009542877140702314 0.011696146284198732" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.05954000       4.50217000       4.38787000      -0.32902730      -0.83703292       0.76025174
Cr       2.19509000       1.50799000       4.44797000      -1.11701955      -0.52880950       0.86386057
Cr       4.15862000      -0.13304000       5.97377000       0.36718367       1.20601556       2.02277365
Cr       0.09688000       3.07518000       0.07439000      -0.82377567      -0.35228309      -1.90223953
O        2.32491000      -0.04676000       3.14271000      -0.75566556       1.13803243      -0.90457975
O        4.08470000      -1.27509000       4.43666000       1.01055738      -2.47450861      -0.03156943
O        4.13078000       1.32130000       4.66455000       0.74032133       1.07204787      -1.42766431
O        1.84065000       2.92879000       3.08402000       2.06065341       0.44775287      -0.17453610
O        2.23870000      -0.21823000       5.88301000      -1.09950180       1.35027798      -0.22251990
O        0.24150000       1.63192000       4.51597000      -1.72357246      -0.77041884       0.39280341
O        0.03147000       4.39484000       4.47079000       0.18319328      -0.32641731       0.35197465
O        2.00726000       3.00311000       5.75405000       1.14326371       0.22237669       0.96416529
Zn       1.15987000       0.05418000       1.50478000      -0.59229016      -0.18208148       0.18392788
Zn       3.06990000       3.03702000       7.57314000       0.93567972       0.03504836      -0.87664817
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.52827992 magmom=11.9973641 free_energy=-97.52827992 stress="0.03139245254052331 0.008739385888060513 -7.214703953318354e-06 0.008739385888060513 0.0284940914299478 -0.0041899726614710074 -7.214703953318354e-06 -0.0041899726614710074 0.01006319763419681" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.00906000       4.50740000       4.40205000       1.26131700       0.67866838       1.23615798
Cr       2.21544000       1.51318000       4.41168000      -0.89685590       0.83123354       2.64019453
Cr       4.20098000      -0.17857000       6.06670000      -0.55143574       1.59611766      -1.43003424
Cr       0.03102000       3.08736000       0.04204000       0.49021692      -2.25413720      -0.26190985
O        2.25458000       0.16851000       3.09998000       0.27718960      -2.04728257      -0.06919377
O        4.19238000      -1.42398000       4.53425000      -1.42743562       0.82777827      -0.63961857
O        4.22135000       1.27251000       4.52663000      -0.25648112       1.22827528       0.67247878
O        1.98147000       2.98560000       3.09175000      -0.04488434       0.22206252       0.64926105
O        2.15619000       0.02327000       5.82940000       0.70680785      -0.49929114      -0.56657936
O        0.17259000       1.51561000       4.45587000      -0.19430961       0.38351888       0.96100093
O        0.00336000       4.31301000       4.51851000       0.53820926       0.18286828      -0.60589802
O        2.00778000       3.13819000       5.91557000      -0.09173940      -0.64769544      -1.53962363
Zn       1.15476000       0.08179000       1.53307000      -0.55547249      -0.76202007      -0.73703625
Zn       3.09570000       2.96578000       7.50933000       0.74487357       0.25990361      -0.30919959
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.80002963 magmom=11.9990917 free_energy=-97.80002963 stress="0.03098570847027554 0.004027457482670066 -0.0032854633388493893 0.004027457482670066 0.013006942037135986 0.008947239601363182 -0.0032854633388493893 0.008947239601363182 0.006518452381851159" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.03558000       4.54366000       4.48074000       1.18352214       0.53624470      -0.40433203
Cr       2.17944000       1.55259000       4.49883000       0.21216230       0.73319462      -0.71937071
Cr       4.21239000      -0.12938000       6.07784000       0.36527945       1.11473278      -1.99485861
Cr       4.23628000      -0.00469000       3.00294000       0.00974923      -0.48784763       0.78583520
O        2.25512000       0.06527000       3.12854000      -0.40765057      -0.09977419      -0.22790713
O        4.05162000      -1.40019000       4.52029000       0.77224621       0.41411330       0.00368814
O        4.22200000       1.38801000       4.44046000      -0.29007649      -0.23942801       0.65043204
O        2.09570000       3.05618000       3.22927000      -0.82765671      -0.75897241      -1.57259287
O        2.22150000       0.12560000       5.71059000      -0.17147446      -1.46430520       2.60456477
O        0.08552000       1.54249000       4.53035000       0.25639826       0.33311957      -0.02439045
O        0.09426000       4.23540000       4.48332000      -1.10198852       1.32803623      -0.12780121
O        1.98120000       3.12425000       5.80623000       0.50493976      -1.27622035       1.13409642
Zn       1.12061000       0.07205000       1.52440000      -0.42183098      -0.31879937      -0.53234084
Zn       3.15152000       2.91599000       7.43705000      -0.08361965       0.18590596       0.42497728
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.94320741 magmom=12.0009264 free_energy=-97.94320741 stress="0.010364087831782698 0.006233367776277566 -0.0009922493059511756 0.006233367776277566 0.015405059604275061 -0.013298718345647201 -0.0009922493059511756 -0.013298718345647201 0.01187628817133717" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.10830000      -1.41519000       4.53600000      -1.40223093      -1.52577004      -0.25414898
Cr       2.15734000       1.59541000       4.55095000      -0.20374902      -2.03432235      -1.54426620
Cr       4.23899000      -0.01828000       5.99014000       0.70890956       0.99083820       0.64597172
Cr       4.21006000      -0.09499000       3.00925000      -0.06978978       2.46709610      -0.40415728
O        2.23072000      -0.05399000       3.16341000      -0.54140439       1.11208645      -0.27232384
O        4.03667000      -1.27392000       4.51170000       1.54954550      -1.84666934       0.28262793
O        4.12678000       1.41579000       4.47084000       0.32514251      -0.39761213       0.23561607
O        2.02653000       3.01006000       3.16004000       0.14110529       0.16528795      -0.38028723
O        2.27410000       0.01058000       5.94028000      -0.73796883       0.44260994      -0.54358447
O        0.08792000       1.66529000       4.55205000       0.04543213      -1.26123913      -0.94018557
O        0.06567000       4.32960000       4.43884000       0.61259726      -0.17317606       0.77081104
O        1.99709000       2.95128000       5.83086000       0.06889541       1.41764388       1.19673113
Zn       1.07320000       0.04191000       1.49087000      -0.23800565      -0.23523526       0.41026049
Zn       3.19787000       2.88673000       7.39733000      -0.25847906       0.87846181       0.79693518
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.04639321 magmom=11.9983167 free_energy=-98.04639321 stress="0.007168328348384798 0.007716809988043985 -0.0030786267543568943 0.007716809988043985 0.03501608722263538 0.005950256049323573 -0.0030786267543568943 0.005950256049323573 0.03825972190843244" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.11337000      -1.45760000       4.56105000       0.69891286      -0.77245011       0.14957485
Cr       2.12439000       1.54602000       4.51676000      -1.08702161      -0.55051336      -0.01760915
Cr       0.05125000       3.10725000       2.95201000      -0.59254251      -2.35287611       1.49090778
Cr       4.18513000      -0.05998000       2.99743000       0.49362125       0.25854989      -0.05373583
O        2.16652000       0.00608000       3.20197000       0.28387116      -0.16633071      -0.20714117
O        4.22429000      -1.37344000       4.53006000      -1.41435365       0.75152346      -0.23846433
O        4.06304000       1.34778000       4.52893000       0.90123856       0.96311652      -1.04407298
O        1.97449000       2.98176000       3.08145000       1.36534209       0.57978141       0.63948638
O        2.25487000      -0.03937000       5.98917000       0.06977900       0.50336471      -1.29224780
O        0.12583000       1.64586000       4.44980000      -0.30459106      -0.02041578       0.42918571
O        0.15885000       4.35304000       4.52753000      -0.50201151       0.07738655       0.07878459
O        1.98175000       2.97565000       5.94726000      -0.15490467       0.28588445      -1.18621044
Zn       1.01978000       0.00402000       1.48334000       0.25896214      -0.37431258       0.46795384
Zn       3.22645000       2.90659000       7.40718000      -0.01630206       0.81729165       0.78358855
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.85426283 magmom=11.9989072 free_energy=-97.85426283 stress="0.0163573126519061 -0.0020133856580614013 0.0014161826296448228 -0.0020133856580614013 0.0011433928857888876 0.00899368437470087 0.0014161826296448228 0.00899368437470087 0.013971818399660925" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.15287000       4.45157000       4.58521000       0.88068654       1.33398462      -1.34531986
Cr       2.03740000       1.45826000       4.46393000       1.46290005       1.28096202       0.46854283
Cr       0.08048000       3.11230000       2.99359000      -0.68211557      -1.27722351      -0.58019007
Cr       4.18838000       0.00560000       2.98211000       0.14621655      -0.69049737       0.70803384
O        2.18696000       0.02566000       3.21738000      -0.30390297      -0.95256115      -1.71868897
O        4.15519000      -1.32460000       4.50549000       0.42061557      -0.20564958       0.16142180
O        4.12497000       1.37121000       4.44664000      -0.14437428       0.04364351       0.40023260
O        2.10232000       3.04490000       3.16906000      -0.40440508      -0.37249992      -0.61086057
O        2.26533000       0.01009000       5.74945000      -0.36583254       0.26148181       2.32821601
O        0.12279000       1.64661000       4.42681000      -1.03968631       0.18749062       0.20840528
O        0.19947000       4.34025000       4.60650000      -1.46078799       1.04157293      -1.39822921
O        1.92759000       3.04998000       5.83774000       1.18873006      -1.55374650       1.41682464
Zn       0.97582000      -0.05130000       1.50235000       0.81099305       0.82019458      -0.12842958
Zn       3.24933000       2.97873000       7.46179000      -0.50903709       0.08284794       0.09004127
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.58858864 magmom=11.9985929 free_energy=-97.58858864 stress="0.04119899710996956 -0.007373878957303033 0.0011982031475664884 -0.007373878957303033 0.00617301191491709 -0.0042734615841424715 0.0011982031475664884 -0.0042734615841424715 0.01859128177461919" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.24086000      -1.56978000       4.55608000      -2.27341775       1.25172934      -0.05907789
Cr       2.00790000       1.41296000       4.42258000       1.53152327       0.89158043       0.48782331
Cr       0.05925000       3.02964000       3.01769000      -1.08212113       1.58175995      -0.98418378
Cr       4.21342000       0.05453000       2.99441000       0.36126566      -0.27113668      -1.22969243
O        2.20652000      -0.08782000       3.00556000      -0.00206487       0.52340885       1.44113980
O        4.10180000      -1.24142000       4.49915000       1.75373792      -1.43075542       0.17601962
O        4.14582000       1.35098000       4.40115000      -0.73594325       0.05465774       0.94279260
O        2.14787000       3.04527000       3.21516000      -0.99824731      -0.86616926      -0.88958405
O        2.22494000       0.09203000       5.81501000      -0.16005996      -1.30552660       0.48921333
O        0.01418000       1.73333000       4.46242000       0.70802018      -0.65080796       0.13541888
O        0.02139000       4.42035000       4.44928000       1.41373337      -0.76095476       0.51612833
O        2.04431000       2.90492000       5.85593000      -0.30522363       0.58789410      -0.00511845
Zn       0.97300000      -0.07649000       1.51806000       0.49990679       0.90195235      -0.69612025
Zn       3.24611000       3.07440000       7.53667000      -0.71110930      -0.50763209      -0.32475902
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.72150652 magmom=11.9985772 free_energy=-97.72150652 stress="0.03176604721930543 -0.0021545476230182175 0.004514275696014451 -0.0021545476230182175 0.02281853862138194 -0.007616581075753519 0.004514275696014451 -0.007616581075753519 0.024290538711373516" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.23067000      -1.52830000       4.49632000      -1.09895856      -1.02824381       0.13938751
Cr       2.07335000       1.42052000       4.42649000      -0.46156158       0.14382110       1.26631479
Cr       4.19852000       0.01036000       5.98390000       0.19203778      -0.31201713       0.10499694
Cr       0.02689000       3.08124000       5.94979000       0.49689786      -1.06901956       0.17782432
O        2.26890000      -0.11895000       3.06877000      -0.34799092       0.44444209       0.50148260
O        0.03073000       1.62125000       1.52106000      -1.30022180       0.38505089      -0.41390831
O        4.00652000       1.27529000       4.50570000       1.32125459       1.18695503      -0.59856732
O        1.96873000       2.91467000       3.14700000       0.85268845       0.75619289      -0.36749224
O        2.18046000      -0.05134000       5.94182000       0.23104167      -0.35084425      -1.58899234
O        0.06803000       1.75776000       4.51001000       0.17587830      -1.30313433      -0.17044498
O        0.08183000       4.36160000       4.35820000       0.64697809       0.98652080       1.64040204
O        2.10276000       2.84962000       5.85033000      -0.53188429       1.48636844      -0.16153079
Zn       0.99969000      -0.05400000       1.50402000       0.11115012      -0.29258228       0.24303766
Zn       3.20307000       3.15513000       7.60537000      -0.28730971      -1.03350988      -0.77250987
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.35067264 magmom=11.9989142 free_energy=-97.35067264 stress="-0.0214242517425205 -0.006209655434263095 0.0035861050681984838 -0.006209655434263095 0.011446709140495781 0.005471777940201486 0.0035861050681984838 0.005471777940201486 0.018709427612938492" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.15503000       4.45027000       4.43695000       0.75896073      -1.16826632      -0.66447456
Cr       2.12719000       1.45473000       4.49956000      -0.38482825       0.15858601      -0.18052783
Cr       4.11934000      -0.01008000       5.96072000       2.27228663      -0.78943636       0.70295210
Cr       0.09946000       3.04521000       5.91710000      -1.10102645      -0.74959783       2.03412246
O        2.31563000      -0.04079000       3.25199000      -0.61640617       0.42416501      -2.56822430
O        4.19732000      -1.41666000       4.47544000      -0.13799418       0.51490085      -0.23748111
O        4.06751000       1.35155000       4.53305000       1.06409053       0.12282382      -0.37238939
O        1.89072000       2.88793000       3.06903000       0.83170318       0.46002777       0.24582877
O        2.19962000      -0.23639000       5.79991000      -0.45168047       2.28929024       1.61055323
O        0.17822000       1.61610000       4.52799000      -1.01745275       0.31550767      -0.36553281
O        0.25064000       4.36932000       4.52074000      -2.49370079       0.49856951      -0.89328078
O        2.03877000       3.04136000       5.77968000       0.86434570      -1.03484163       1.14158399
Zn       1.03554000      -0.04132000       1.49349000       0.37581651      -0.02441246       0.38855248
Zn       3.14313000       3.18316000       7.63459000       0.03588578      -1.01731630      -0.84168224
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.98321487 magmom=11.9978584 free_energy=-97.98321487 stress="0.02221890767088143 -0.008716624009297241 0.005638508827752831 -0.008716624009297241 0.03547969225865763 0.008538944509856126 0.005638508827752831 0.008538944509856126 0.02947004054797902" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.10407000       4.40657000       4.37641000      -0.45357315       2.51047521       1.06077765
Cr       2.15021000       1.48577000       4.54165000       0.45940016      -0.50764491      -0.97376331
Cr       4.17443000      -0.06406000       5.97547000       0.45617393       0.79090418       0.40137330
Cr       0.09888000       2.98475000       5.98547000      -1.49041384       1.20366940      -0.18349292
O        2.26274000       0.08085000       3.06109000       0.15342760      -0.69563788       0.74272635
O        4.06864000      -1.32483000       4.41538000       1.01235594      -1.24178415       0.49142121
O        0.00928000       4.36239000       1.49683000      -1.13615501      -0.69958562       0.21596172
O        1.94538000       2.94462000       3.11444000       0.05694788      -0.26939222       0.20162571
O        2.20439000      -0.04854000       5.81736000      -0.02470147       0.09748832      -0.09020956
O        0.15169000       1.59815000       4.49237000      -0.19262438       0.42938790       0.13547432
O        0.07537000       4.39153000       4.54610000       0.26193246      -0.57128578      -0.82246457
O        2.07322000       3.05441000       5.85277000       0.18833113      -0.66135352      -0.10208336
Zn       1.08650000      -0.02865000       1.50415000      -0.01774210       0.62639776      -0.18228092
Zn       3.09746000       3.15205000       7.61244000       0.72664084      -1.01163870      -0.89506560
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.84262778 magmom=11.9990378 free_energy=-97.84262778 stress="0.04172181810805761 -0.0018411822340330085 -0.0009320119958150373 -0.0018411822340330085 0.011101288434179603 0.003517850046510927 -0.0009320119958150373 0.003517850046510927 -0.0015562600762174348" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.04958000       4.49442000       4.38442000       0.31203665       0.80308905       1.86422838
Cr       2.18575000       1.48872000       4.52012000      -0.48239096       0.80742935      -0.52677159
Cr       0.01339000       2.92218000       3.00642000      -1.00830190       0.53077136      -0.45358079
Cr       0.01631000       2.98665000       0.04411000       0.52814026      -0.29775445      -1.75300026
O        2.26291000       0.06378000       3.05845000      -0.37675784      -0.67973811       0.88940431
O        4.08881000      -1.39812000       4.45221000       0.11115161      -0.39727444       0.31749977
O        4.20375000       1.24175000       4.49828000       0.29729886       1.58695758       0.31038613
O        1.99530000       2.97628000       3.21985000       0.52137608      -0.03480630      -1.50320702
O        2.24017000       0.14956000       5.82699000      -0.34365099      -2.43822024       0.56019472
O        0.11682000       1.68883000       4.49379000      -0.18458410      -1.41096227       0.55757439
O        4.21091000       1.29524000       7.43017000       1.17201863       0.89389702       0.72342933
O        2.07926000       2.94780000       5.85587000      -0.61942686       1.02988513      -0.09319580
Zn       1.12647000       0.00925000       1.50120000      -0.59336625      -0.03293362      -0.57801955
Zn       3.09332000       3.07352000       7.54959000       0.66645680      -0.36034006      -0.31494202
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.00066332 magmom=11.9999901 free_energy=-98.00066332 stress="0.019023854663901486 -0.0008304006204607327 0.003147736525753204 -0.0008304006204607327 0.022391074226315415 -0.005597053136078317 0.003147736525753204 -0.005597053136078317 0.014404903223763232" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.02431000      -1.39006000       4.50605000       1.39854881      -3.49804701       0.74077230
Cr       2.19027000       1.52805000       4.48375000      -0.95999272       0.20401244       0.67178205
Cr       0.03583000       2.94249000       3.01716000      -0.07699762      -0.42269283      -0.50632256
Cr       4.20084000      -0.01631000       3.00365000       0.86838244      -0.71064066       0.33506941
O        2.23987000      -0.05082000       3.25192000      -0.50578366       1.71992802      -2.34091096
O        4.11087000      -1.47237000       4.55301000       0.04280413       1.18913974      -0.26085591
O        4.15445000       1.32412000       4.53226000       0.53930419       0.26424615      -0.25457677
O        2.07325000       3.01318000       3.12971000      -0.58859068      -0.18992404       0.12170961
O        2.25587000      -0.03406000       5.85628000      -0.15871800       0.90671537       0.65177790
O        0.08626000       1.60089000       4.56105000       0.26453575      -0.02739597      -0.62880244
O        0.10827000       4.30335000       4.44395000      -1.27079035       0.79386599       0.54621518
O        1.94114000       3.00262000       5.79178000       0.67567363       0.14138034       0.91125491
Zn       1.13399000       0.04366000       1.47091000      -0.39910612      -0.49493417       0.36487764
Zn       3.12547000       2.97532000       7.46616000       0.17073020       0.12434664      -0.35199036
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.95913039 magmom=11.9989516 free_energy=-97.95913039 stress="0.009349706427822069 0.0057016079010307336 -0.001520312291652184 0.0057016079010307336 0.0335822100019998 -0.00845532063951585 -0.001520312291652184 -0.00845532063951585 0.028875077016727372" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.07544000      -1.44936000       4.63748000       0.28462982      -0.00863415      -2.42074265
Cr       2.14631000       1.58208000       4.47999000       0.09294519      -1.17479698       0.11525428
Cr       0.04444000       2.95641000       3.00150000      -0.20210381       1.35652226       0.65790012
Cr       4.19223000      -0.05850000       2.97466000      -0.78439744       0.93916149       0.99212009
O        2.16368000       0.05880000       3.16349000       0.55892122      -0.32757610       0.44124050
O        4.11892000      -1.30380000       4.58162000       0.09764540      -1.11487999      -1.11043418
O        4.14432000       1.42092000       4.52460000      -0.12478906      -0.53603312      -0.10264152
O        2.01162000       3.00205000       3.10067000       0.33629109       0.26878988       0.46392643
O        2.27613000      -0.08618000       5.95434000       0.01638001       1.48357497      -0.33173559
O        0.12447000       1.55648000       4.52494000      -0.17821120       0.50119504      -0.25288613
O        0.10681000       4.39237000       4.56262000      -0.16230285      -0.99601188      -0.40994670
O        1.90987000       3.06232000       5.85957000       0.97423029      -0.96828305       0.48963804
Zn       1.11575000       0.05444000       1.46141000      -0.74202605      -0.21411685       0.77007184
Zn       3.16594000       2.88941000       7.37249000      -0.16721261       0.79108847       0.69823548
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.66237965 magmom=12.0016122 free_energy=-97.66237965 stress="-0.005992153159247998 0.007974999450197945 -0.006921085519562215 0.007974999450197945 0.016376917026100696 0.021995608101186444 -0.006921085519562215 0.021995608101186444 0.008445480475956276" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.15124000       4.46110000       4.64632000      -0.67655531       1.47358611      -1.11493905
Cr       2.10510000       1.56826000       4.48384000       0.44154958      -1.06671739       0.72575481
Cr       0.03926000       3.04149000       3.00517000      -0.41984783       0.27178975      -0.03260991
Cr       4.15182000      -0.04945000       3.00072000       0.70385845       1.01155455      -0.16068008
O        2.21354000       0.14724000       3.14501000      -0.73977245      -1.41782111      -0.05206889
O        4.11745000      -1.26031000       4.45743000       0.14121662      -1.68902370       1.24855116
O        4.08855000       1.38849000       4.49793000       0.93261097       0.53467873      -0.01776814
O        1.96775000       3.01922000       3.21489000       1.39949449       0.82078396      -0.87053715
O        2.31285000       0.12487000       5.93647000      -1.06232674      -0.92982597      -0.37133235
O        0.14433000       1.66889000       4.44127000      -1.16216444      -0.97050705       0.46018368
O        0.10098000       4.28267000       4.60890000       0.43573657       1.13103213      -0.81622624
O        2.00753000       2.97428000       5.93429000      -0.73667158       0.33889545      -0.87092418
Zn       1.05653000       0.04938000       1.49219000      -0.04623205      -0.18830307       0.04018855
Zn       3.21014000       2.83873000       7.31573000       0.78910371       0.67987760       1.83240778
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.39135044 magmom=11.9994852 free_energy=-97.39135044 stress="0.025600279555645856 0.009009963079346414 -0.0022960583322974427 0.009009963079346414 -0.006271737728255334 -0.0001689325299634281 -0.0022960583322974427 -0.0001689325299634281 0.007125260624699287" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.20278000      -1.54408000       4.57584000      -0.93458468       1.19535043       0.09175025
Cr       2.07443000       1.48864000       4.50542000      -0.57549125       1.59072221      -1.47459889
Cr       0.01073000       3.15909000       3.01403000       0.50003495      -2.51690122      -0.56054623
Cr       4.14142000       0.01774000       3.03302000       1.54025238      -1.31933300      -0.85858773
O        2.20230000      -0.01336000       3.18720000      -0.53243439       0.11422022      -0.45892457
O        4.10457000      -1.44675000       4.48927000       0.63951992       2.06130099       0.38924097
O        4.14757000       1.38606000       4.47057000      -0.22870751       0.14986805       0.11907372
O        2.12647000       3.13897000       3.22649000      -0.74868669      -1.84125126      -1.70398208
O        2.21228000       0.16632000       5.81111000       0.15523821      -1.87644188       1.82800871
O        4.23698000      -1.30110000       7.42914000       0.48919129      -0.29183289       0.23015739
O        0.19881000       4.30088000       4.52049000      -0.81095819       1.21978475       0.68257338
O        1.98644000       2.93387000       5.82437000       0.17966944       0.29085143       1.30052445
Zn       0.97913000       0.02929000       1.53731000       1.13436288      -0.35974511      -0.28104541
Zn       3.29635000       2.82780000       7.34522000      -0.80740636       1.58340728       0.69635605
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.65741959 magmom=12.0005968 free_energy=-97.65741959 stress="0.042642118430043195 0.006652493927091512 -0.005086283537161448 0.006652493927091512 0.01090680503206604 -0.0013875878858411565 -0.005086283537161448 -0.0013875878858411565 0.03189063383941247" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.20299000      -1.50917000       4.48294000      -0.57261453      -1.31590978       1.09820246
Cr       2.00744000       1.46569000       4.47358000       0.50148719       0.08529672      -0.08371994
Cr       0.00125000       3.14993000       3.00522000       0.03843987      -1.90966609       0.08248501
Cr       4.22206000       0.02921000       3.01750000       0.06336658      -0.51936193      -0.44805290
O        2.14106000      -0.15004000       3.17484000       0.62697748       2.09147715      -0.77082386
O        4.15052000      -1.27899000       4.61724000       0.48283092      -0.35071199      -0.90356316
O        4.13839000       1.35049000       4.46658000      -0.98866263       0.52348347       0.14992814
O        2.14801000       2.99484000       3.02597000      -1.18780600      -0.21697433       1.25521690
O        2.14360000      -0.07411000       5.89739000       0.45542242       1.21787298      -0.23257509
O        4.21371000      -1.29206000       7.47312000       1.07575648       0.19151880      -0.03646489
O        0.21652000       4.43674000       4.48726000      -0.19584867      -1.44266205       0.22999293
O        1.95950000       2.95309000       5.82283000       0.72489677      -0.14785752       0.14474339
Zn       0.94649000      -0.00787000       1.57274000       0.60955652       0.32182883      -0.44220373
Zn       3.35098000       2.90867000       7.42672000      -1.63380240       1.47166574      -0.04316527
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.5482622 magmom=11.9998047 free_energy=-97.5482622 stress="0.003715789072635056 0.0015268447424844611 -0.0031847469896622276 0.0015268447424844611 0.011582191251008424 -0.0066401030397559525 -0.0031847469896622276 -0.0066401030397559525 0.017816017453648268" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.16782000      -1.52057000       4.45064000       0.30663794      -0.14829754       0.58754371
Cr       1.98646000       1.45925000       4.43974000       2.64214958      -0.62911383       1.13961960
Cr       4.22835000       0.04445000       5.99809000      -0.91133132       0.41838134      -0.14355076
Cr       0.06957000       3.01545000       5.98319000      -1.00839309       1.05826531       0.94296387
O        2.21084000       0.01684000       3.11532000      -0.17359744      -0.89239108      -0.24113397
O        4.21505000      -1.17016000       4.53664000      -0.53121370      -2.78963088      -0.88694765
O        3.96060000       1.34964000       4.49159000       1.47555013       0.77551742       0.00064267
O        1.95305000       2.82169000       3.05625000       1.21833927       1.84969622      -0.18672668
O        2.18890000      -0.12559000       5.90754000      -0.37987187       0.65926535      -0.35064208
O        0.13230000       1.74147000       4.50840000      -1.95245109      -1.40819145      -0.14200126
O        0.20462000       4.32153000       4.49885000      -0.71920681       1.22689347      -0.16788441
O        2.03547000       2.95296000       5.83092000       0.69636760       0.37918389       0.15127077
Zn       0.95095000      -0.03295000       1.58228000       0.21714487       0.13738765      -0.57812700
Zn       3.32467000       3.04988000       7.50421000      -0.88012407      -0.63696585      -0.12502682
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.11959147 magmom=11.9993919 free_energy=-98.11959147 stress="0.01943070620669489 -0.008796421884475424 -5.025633813068308e-05 -0.008796421884475424 0.02124608916275606 0.006202937111289049 -5.025633813068308e-05 0.006202937111289049 0.04229258744030726" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.14582000       4.45785000       4.46241000      -0.15685718       0.20695725      -0.57045920
Cr       2.09028000       1.43824000       4.45975000      -0.17891018       0.91671024       0.39538650
Cr       4.17902000      -0.03011000       5.98324000       0.43002536       0.29850611       0.02205060
Cr       0.08734000       3.04614000       5.99901000      -0.70027961      -0.37245221      -0.23364959
O        2.27083000       0.03382000       3.08496000      -0.25696484      -0.64102814      -0.01274655
O        4.15172000      -1.44507000       4.34351000      -0.17899679       1.18782209       1.00850796
O        4.04054000       1.40717000       4.51480000       1.01286144      -1.07443553      -0.16269684
O        1.93836000       2.96009000       3.13476000       0.57524324       0.04745042      -0.59925956
O        2.20648000      -0.05282000       5.80695000      -0.26711547      -0.03929516       0.40716633
O        0.07219000       1.64481000       4.51402000       0.85557171       1.00817430      -0.20831634
O        0.11895000       4.35274000       4.48170000      -0.13221669       0.24674227      -0.01414092
O        2.13963000       3.00909000       5.82126000      -0.80551192      -0.22287499       0.36265487
Zn       0.96993000      -0.04449000       1.56227000       0.91117178       0.11918516      -0.31617220
Zn       3.25646000       3.12607000       7.55679000      -1.10802086      -1.68146181      -0.07832506
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.02161714 magmom=11.9981014 free_energy=-98.02161714 stress="0.026932093278489062 -0.004084333552896642 0.0044010698686135765 -0.004084333552896642 0.018495980833376047 0.007779209806329987 0.0044010698686135765 0.007779209806329987 0.012450768804777208" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.11594000       4.45883000       4.45234000      -0.75603400       0.90208537      -0.01680633
Cr       2.18470000       1.46828000       4.49505000      -0.67766919       1.04144866      -0.69738215
Cr       4.16367000      -0.06387000       5.97694000       1.42355286       0.55359601       0.25171358
Cr       0.05552000       3.04942000       5.99513000      -0.25047147      -1.16757673      -1.02673100
O        2.28740000      -0.04816000       3.10823000      -0.59409551       0.77856383      -0.24340268
O        4.05480000      -1.46284000       4.36794000       1.39263374       0.44995580       0.92558398
O        0.00339000       4.24636000       1.51064000      -0.77879630       1.17122951       0.10977581
O        2.01046000       3.07954000       3.13049000      -0.42753892      -1.60424726      -0.18741153
O        2.20802000      -0.00134000       5.75895000      -0.37952712      -0.35367591       1.17929858
O        0.15043000       1.72302000       4.48336000      -0.16047325      -1.18990392       0.17804010
O        0.05482000       4.38421000       4.46329000       0.07332082      -0.00292984       0.06858131
O        2.05750000       3.03125000       5.82826000       0.24389026      -0.44975978       0.43531634
Zn       1.02678000      -0.04480000       1.52848000       0.38435423       0.23953224      -0.14752358
Zn       3.15452000       3.11504000       7.59146000       0.50685384      -0.36831797      -0.82905243
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.02592247 magmom=11.9992213 free_energy=-98.02592247 stress="0.03111834427786453 -0.0019184052557609259 0.005989491586269938 -0.0019184052557609259 0.02304306647638233 -0.0009435104971418143 0.005989491586269938 -0.0009435104971418143 0.0067751832095639085" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.05226000       4.50994000       4.43794000       0.63629680       0.31408062       1.25866091
Cr       2.23376000       1.55301000       4.50449000      -0.58260017      -1.51207574       0.45122622
Cr       4.23222000      -0.05780000       5.99451000      -0.15623733       0.51407311       0.30909297
Cr       4.23899000      -0.01724000       8.93396000       0.05724981      -0.26768076       1.00085339
O        2.22662000       0.00519000       3.14547000       0.05194173       0.06707062      -0.33758417
O        4.13582000      -1.32710000       4.57170000      -0.19969606      -1.52024235      -1.44608905
O        0.02473000       4.22576000       1.49607000      -0.56135769       1.55254464      -0.15339873
O        1.99266000       2.94037000       3.15995000       0.50927984       0.94997488      -0.26570763
O        2.20411000       0.00463000       5.86324000       0.26722475      -0.08499109      -0.52274440
O        0.24195000       1.65161000       4.47212000      -1.51621416      -1.02627196       0.36701547
O        0.04522000       4.35038000       4.46772000       0.03763557       0.37246776       0.04265783
O        1.96767000       2.98577000       5.85553000       1.02255205       0.58445440       0.10613327
Zn       1.11321000      -0.03024000       1.48408000      -0.53374365       0.25672109       0.23805581
Zn       3.06702000       3.07075000       7.57995000       0.96766853      -0.20012521      -1.04817189
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.75268659 magmom=11.9995001 free_energy=-97.75268659 stress="0.01329553320367612 -0.0010168189629346513 0.002635719742241292 -0.0010168189629346513 0.04278677066562773 -0.010120848075977617 0.002635719742241292 -0.010120848075977617 0.01844228766441878" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.01550000      -1.39788000       4.49755000       1.57679189      -1.31852334       0.51986440
Cr       2.23382000       1.56791000       4.53949000      -1.38035761      -1.05710784       0.14068299
Cr       0.07097000       2.96935000       3.02035000      -1.08598083      -0.39476292      -0.72270140
Cr       4.18212000      -0.11969000       8.91961000       0.75688980       0.93467546       1.58624197
O        2.20032000       0.07503000       3.17746000       0.23560241      -0.61928829      -0.50850634
O        4.19821000      -1.36605000       4.57257000      -0.57510166       0.11200773      -1.00866248
O        4.13205000       1.45871000       4.46243000       1.29244039      -1.11533316       0.22951037
O        2.00991000       2.94717000       3.20654000       0.34335707       1.17734275      -0.56664971
O        2.29957000      -0.00824000       5.85252000      -0.07202642       0.47102451       0.16572409
O        0.09474000       1.44064000       4.53783000       0.44290662       1.71462945      -0.18722791
O        0.08505000       4.31392000       4.49960000      -0.74599526       0.17502011      -0.02720595
O        1.99923000       3.02229000       5.85334000      -0.49652788       0.16354742      -0.05589571
Zn       1.18788000       0.00353000       1.44441000      -0.89533259       0.23350158       0.41543890
Zn       3.01888000       3.00271000       7.50528000       0.60333408      -0.47673347       0.01938678
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.2905652 magmom=11.998919 free_energy=-97.2905652 stress="0.015019630930567627 0.0034534734985941944 -0.003114262956545072 0.0034534734985941944 0.02534475584828107 0.0022817073864020276 -0.003114262956545072 0.0022817073864020276 0.0015725569186884993" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.05835000      -1.38142000       4.59335000       0.17180387      -1.80216526      -1.69181327
Cr       2.16662000       1.52557000       4.57383000      -0.12145029       1.19884433      -1.73811312
Cr       0.10152000       2.98650000       3.00426000      -0.12086340       0.43704157      -0.27959510
Cr       4.16610000      -0.16407000       2.99992000       0.74317625       3.43023486      -0.76258657
O        2.24969000       0.02377000       3.17919000      -1.15287004       0.32537277      -0.10383605
O        4.14435000      -1.38680000       4.38791000       0.31742054      -0.76448927       2.33395514
O        4.12953000       1.48185000       4.48921000       0.74681952      -0.93414149       0.23851702
O        2.04550000       3.16134000       3.19615000      -0.07341449      -1.35432230      -0.23818631
O        2.40498000       0.05577000       5.82342000      -1.48951779       0.10937523       1.46531116
O        0.00154000       1.57748000       4.57443000       0.94195596      -0.61400742      -1.49036239
O        0.05763000       4.27886000       4.52590000      -0.37367144       0.88702605      -0.13535301
O        1.93938000       3.07058000       5.80474000       0.35485193      -0.76959124       1.07223605
Zn       1.21975000       0.05319000       1.42544000      -0.86690578      -0.38697526       0.54193145
Zn       3.00621000       2.90247000       7.41783000       0.92266517       0.23779742       0.78789500
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.57515499 magmom=11.9987126 free_energy=-97.57515499 stress="0.012425914391422882 0.007067953759271333 -0.0016946869057696341 0.007067953759271333 0.018666136156116852 0.015511652209474059 -0.0016946869057696341 0.015511652209474059 0.0016763096247522028" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.12226000      -1.47903000       4.60828000      -0.77907049       0.69989532      -0.65905938
Cr       2.08782000       1.53638000       4.51547000       0.71248149      -0.13495325      -0.41211044
Cr       0.10666000       3.03230000       2.97255000      -1.33092537       0.02300291       0.91804927
Cr       4.18560000      -0.03444000       3.05003000      -0.45438912       0.31775182      -0.94889874
O        2.17662000       0.00050000       3.20937000       0.16303493       0.17994228       0.08380438
O        4.10047000      -1.41162000       4.53310000       0.50515939       0.24589439       0.01105166
O        4.23175000       1.28678000       4.55971000      -0.55845974       1.67892521      -1.33155785
O        2.03742000       3.14161000       3.17415000       0.84714651      -1.06006467      -0.25426186
O        2.28622000       0.14491000       5.94614000       0.23743688      -0.88013623      -1.49485443
O        0.12555000       1.75488000       4.40736000      -0.48600997      -1.68025271       1.12450934
O        0.01455000       4.35646000       4.51906000       1.12412549      -0.14366105       0.44448051
O        1.90109000       2.98348000       5.87099000       0.67396915       0.29459070      -0.01243421
Zn       1.20022000       0.08721000       1.44082000      -1.24091740      -0.73724505       1.37169964
Zn       3.04219000       2.79940000       7.36388000       0.58641823       1.19631033       1.15958210
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.51575369 magmom=11.9992045 free_energy=-97.51575369 stress="0.01344293951764547 0.007909117762355505 -0.0070086305868032805 0.007909117762355505 0.008639917597279672 -0.00013673387013387632 -0.0070086305868032805 -0.00013673387013387632 0.000566091664442792" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.15248000       4.45214000       4.56900000       0.33601816       1.09626949      -0.10568082
Cr       2.05347000       1.53729000       4.44307000       1.20481180      -0.92901001       1.41988632
Cr       0.04739000       3.07693000       2.99450000      -0.38618422      -0.79197639       0.34529127
Cr       4.19180000       0.11117000       3.03493000       0.24543629      -2.80015571      -0.50405930
O        2.16331000       0.00851000       3.26146000       0.51430840      -0.47772080      -1.51522105
O        4.10743000      -1.36523000       4.69588000       0.51238414       0.01055748      -1.62015665
O        4.22573000       1.33713000       4.45740000      -0.38076621       1.62481219       0.87381806
O        2.09417000       2.95567000       3.14267000      -0.20652560       1.06130921      -0.63950646
O        2.20783000       0.08140000       5.82190000       0.22656053      -0.35505307       0.90639903
O        0.17479000       1.67743000       4.40293000      -1.95373537      -0.05044043       0.90135229
O        0.17581000       4.36778000       4.56435000      -0.56479822       0.22077288      -0.60739681
O        1.94085000       2.94695000       5.88679000       0.28570995       0.42363532      -0.24703401
Zn       1.12740000       0.08317000       1.51197000      -0.26483029      -0.37350963      -0.02938610
Zn       3.10757000       2.76293000       7.37180000       0.43161063       1.34050945       0.82169424
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.00539694 magmom=11.9993296 free_energy=-98.00539694 stress="0.017447075869851565 0.004983478510635873 -0.004870987148784639 0.004983478510635873 0.0321898372753986 -0.002895950777064291 -0.004870987148784639 -0.002895950777064291 0.03166070494442207" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.19821000      -1.53059000       4.52137000       0.31293129       0.14266069      -0.85392845
Cr       2.06603000       1.48769000       4.44813000      -0.12678996       0.17875695       0.46289059
Cr       4.21207000       0.06263000       6.03014000       0.68594448      -0.65508063      -0.58198367
Cr       4.21623000       0.10072000       3.00275000       0.97860402      -1.38874478       0.47896477
O        2.27415000      -0.02588000       3.12664000      -0.69069488       0.35962184       0.05901810
O        4.16980000      -1.26416000       4.56580000       0.24852164      -0.17202088      -0.50561912
O        4.10886000       1.55199000       4.44752000      -0.35838642      -1.62455755       0.47120886
O        2.06076000       2.94633000       3.09192000      -0.64802846       0.33119943       0.21556964
O        2.22660000      -0.02261000       5.79882000      -0.24847646       0.67751476       0.94515186
O        4.23314000      -1.38419000       7.54401000       0.70344922       0.49520787      -0.55097954
O        0.24278000       4.34215000       4.51654000      -1.29335423       0.60730171      -0.43717085
O        1.99729000       2.99142000       5.80988000       0.28986701      -0.40479108       0.60096679
Zn       1.05141000       0.06349000       1.57551000       0.32829291       0.27523612      -0.59123331
Zn       3.18145000       2.80353000       7.41983000      -0.18188017       1.17769556       0.28714434
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.8594174 magmom=11.9978785 free_energy=-97.8594174 stress="0.011677510779465746 0.008236107186117293 -0.005299559836143629 0.008236107186117293 0.023923439820799065 -0.0024819348556056526 -0.005299559836143629 -0.0024819348556056526 0.0270527860457468" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.24025000      -1.50369000       4.44417000      -1.63031411      -0.22025260       0.00667894
Cr       2.07012000       1.45543000       4.48627000      -0.82543836       0.65233529      -0.06246942
Cr       4.18011000       0.00944000       6.03073000       0.38764475       0.44167941      -0.66663381
Cr       0.04525000       3.01723000       5.98149000      -0.00752249       1.85705806      -0.75074106
O        2.29685000       0.00460000       3.06272000      -0.79791640      -0.01847324       0.69193770
O        4.22458000      -1.21461000       4.39367000      -0.25680536      -1.90779715       1.65039875
O        3.96547000       1.43957000       4.52697000       2.12846658      -0.14845271      -0.24381654
O        1.91457000       3.00065000       3.11855000       1.27737175      -0.31797662      -0.31692874
O        2.22968000      -0.02223000       5.88779000      -0.83688835      -0.14789406      -0.40937252
O        4.22515000      -1.31663000       7.55936000       0.74519975      -0.89652610      -0.77314934
O        0.12702000       4.36133000       4.41580000       0.55710371       0.13687565       0.91954377
O        2.06742000       2.98820000       5.78567000      -0.02192924       0.21873248       0.50224820
Zn       0.99785000       0.05231000       1.59879000       0.11901802      -0.42003925      -0.71645597
Zn       3.23334000       2.89988000       7.47852000      -0.83799025       0.77073085       0.16876004
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.12063534 magmom=11.9977658 free_energy=-98.12063534 stress="0.030369995859572587 0.005152469086634172 -0.0034134758172099777 0.005152469086634172 0.008686632565547421 0.006319139000383546 -0.0034134758172099777 0.006319139000383546 0.023148272093423374" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.18245000      -1.49567000       4.37484000      -1.08603113      -0.27716506       1.64783192
Cr       2.06148000       1.46775000       4.52287000       1.81125186       0.10290535      -0.31686665
Cr       4.17959000      -0.01845000       5.99279000       0.28551053      -0.11043056      -0.05192996
Cr       0.10797000       3.01232000       5.94272000      -1.22339816       0.29457895       1.20123779
O        2.20655000       0.03436000       3.17136000       0.32453772      -0.21128207      -1.15846487
O        4.16418000      -1.39842000       4.46219000      -0.29406562       0.85185535      -0.20453584
O        4.12360000       1.24286000       4.55100000       0.14463124       1.43146914      -0.91282603
O        1.96975000       2.99481000       3.13225000       0.66552736      -0.32429155      -0.71456820
O        2.13893000      -0.02961000       5.85686000       0.31313153      -0.14896351       0.06649667
O        0.15130000       1.66661000       4.45203000      -1.20107083      -0.56215801       0.63014756
O        0.11850000       4.35173000       4.46669000      -0.02451553       0.27400209       0.02328274
O        2.08778000       3.01241000       5.81111000       0.01657726       0.02134289       0.31607066
Zn       0.95787000       0.01658000       1.58299000       0.71093591      -1.00006943      -0.28385301
Zn       3.24009000       3.03454000       7.54435000      -0.44302214      -0.34179358      -0.24202279
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.73471903 magmom=12.0006544 free_energy=-97.73471903 stress="0.0259465803958884 -0.010645539254894113 0.0071144528961535084 -0.010645539254894113 0.007876350925467205 0.005349433594730932 0.0071144528961535084 0.005349433594730932 0.018409387827212517" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.05670000       4.48893000       4.39164000       0.97784593       0.01607250       1.02733431
Cr       2.14322000       1.48584000       4.53396000       0.62919040      -0.06470180      -0.92640891
Cr       4.20139000      -0.04683000       5.94364000       0.54152103      -0.38412788       0.70944489
Cr       0.10137000       3.03372000       5.96289000      -1.41345752      -1.58779299       0.19311967
O        2.18657000       0.01867000       3.15512000       0.46557681       0.10629805      -0.83378674
O        4.01457000      -1.43035000       4.53259000       1.37394245       0.26529980      -0.72670809
O        0.08009000       4.23840000       1.44566000      -1.49418716       0.59954849       0.87311598
O        2.11581000       2.94121000       3.10511000      -1.35659335       0.05001077       0.65507378
O        2.14289000      -0.04105000       5.78358000       0.47504716       0.30269276       0.90358387
O        0.19009000       1.60978000       4.44074000      -0.30564089       0.89460458       0.35530834
O        0.13079000       4.32750000       4.52378000      -1.01011170       0.37556555      -1.08290837
O        2.05483000       3.02698000       5.85246000       0.40152221      -0.37877138       0.00960558
Zn       0.95168000      -0.06442000       1.54709000       0.76806304       0.94566303      -0.14216871
Zn       3.22153000       3.15953000       7.59632000      -0.05271842      -1.14036148      -1.01460559
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.73859071 magmom=11.9998605 free_energy=-97.73859071 stress="0.012888844976210505 -0.010482402365610653 0.0027883286599010145 -0.010482402365610653 0.011090249513894293 -0.002347881357875323 0.0027883286599010145 -0.002347881357875323 0.019891315674102742" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.97720000       4.48501000       4.48738000       1.65853530       0.46982545      -0.14470139
Cr       2.26944000       1.49495000       4.49112000      -2.07326222      -0.12214726       0.38183168
Cr       0.01778000       2.89595000       2.93705000      -0.07780602       0.99649028       1.03368763
Cr       0.00819000       2.98211000       5.99833000       0.29370461      -0.20273084      -1.16613824
O        2.27451000      -0.00312000       3.03629000      -0.90551844      -0.15149685       0.75283061
O        4.06134000      -1.35695000       4.46629000       0.48975150      -1.39205944      -0.24101957
O        4.19796000       1.29665000       4.44704000       0.22327195       0.11504059       0.44357961
O        2.00997000       2.92581000       3.20868000       0.58864011       0.97255980      -1.35903611
O        2.28560000       0.00724000       5.81264000      -1.05357571      -0.45158569       0.33308420
O        0.18837000       1.72602000       4.50925000      -0.24453370      -1.56128643      -0.18737200
O        0.01734000       4.31684000       4.41663000       0.21662780       0.65694215       0.50167986
O        2.03036000       2.97542000       5.86168000       0.34585303       0.56001480       0.39249607
Zn       0.99604000      -0.10778000       1.49610000       0.79141504       1.38462586      -0.19875831
Zn       3.19148000       3.23587000       7.60297000      -0.25310325      -1.27419243      -0.54216405
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.58746916 magmom=11.9999403 free_energy=-97.58746916 stress="-0.002749608627917884 -0.01014698799055151 0.003951370403120041 -0.01014698799055151 0.031161884558688974 0.0018052643837455254 0.003951370403120041 0.0018052643837455254 0.029694513296695337" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.99316000       4.50696000       4.59050000       0.84159575      -0.01476182      -1.48775730
Cr       2.25962000       1.50941000       4.46276000      -2.44644569       0.21147895       0.89201753
Cr       0.06297000       2.88614000       2.99070000      -1.23666492       1.19097177      -0.63244304
Cr       4.15793000      -0.09419000       2.97377000       1.73380052       1.39403030       0.10004109
O        2.23594000      -0.05347000       3.09401000      -0.82426344       0.22845376       0.55778307
O        4.21864000      -1.45156000       4.37347000      -0.90205913       0.19612210       1.21179827
O        4.10415000       1.30400000       4.53320000       1.87979778      -0.16632021      -0.71433388
O        1.96396000       3.07098000       3.16761000       1.25578138      -0.56881809      -0.04585518
O        2.29896000      -0.02082000       5.86320000      -0.42154117      -0.04880433      -0.19868789
O        0.17137000       1.65394000       4.53086000       0.31299365      -0.58917947      -0.69440015
O        4.22435000       1.38380000       7.39308000       0.53730653      -0.27899036       1.09718483
O        2.02738000       3.01518000       5.87252000      -0.27118759      -0.07154343       0.11786527
Zn       1.09184000      -0.07848000       1.42770000      -0.10473721       0.12859378       0.35145136
Zn       3.14121000       3.24507000       7.57375000      -0.35437646      -1.61123295      -0.55466398
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.54510565 magmom=11.9998188 free_energy=-97.54510565 stress="0.03033635052403331 -0.003366242965964018 0.007556293702472681 -0.003366242965964018 0.024266510792416127 0.004247380202441162 0.007556293702472681 0.004247380202441162 0.00767391088496902" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.06355000       4.52181000       4.61031000       0.65199635      -0.99825823      -1.72732673
Cr       2.11152000       1.53281000       4.49025000       2.19567498      -0.53605175       0.17195164
Cr       0.04981000       2.95903000       3.01790000       0.31828571       0.58500600      -1.08001076
Cr       4.15858000      -0.11268000       2.95214000       0.66382254       1.01921084       1.55719490
O        2.11019000      -0.04615000       3.28487000       0.86275457       0.56302436      -1.78593476
O        4.19899000      -1.45575000       4.47883000      -0.45441997       0.51282522       0.27270677
O        0.03799000       4.24573000       1.50489000      -1.15417210       0.45899914      -0.29943078
O        2.07229000       3.11322000       3.15466000      -0.68084333      -1.07160278       0.60244087
O        2.26621000      -0.05344000       5.83468000       0.58589662       1.40884109       0.75800983
O        0.20037000       1.53664000       4.44114000      -1.22911854       0.89466299       0.33082424
O        0.10547000       4.35760000       4.57204000      -1.14874891      -0.30559723      -0.47977454
O        1.95752000       3.04506000       5.85612000       0.24840542      -1.17728494       0.54944240
Zn       1.18918000      -0.03474000       1.37832000      -1.18464716      -0.16628977       1.52875862
Zn       3.07065000       3.16545000       7.50872000       0.32511383      -1.18748494      -0.39885171
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.73172022 magmom=12.0011027 free_energy=-97.73172022 stress="0.0192366237091955 0.0029401878911751002 7.685628937620809e-05 0.0029401878911751002 0.012754247019156105 0.0035419521832533284 7.685628937620809e-05 0.0035419521832533284 -0.007794901990121463" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.14396000      -1.50060000       4.54478000      -1.03963691       0.04387523       0.47787547
Cr       2.07631000       1.51482000       4.52312000       0.94640629      -0.81633935      -0.55917080
Cr       0.04650000       3.06010000       2.98642000       0.22992880      -0.53074760       0.96350214
Cr       4.19887000      -0.07075000       3.01677000      -0.34747421      -0.01543172      -0.04179912
O        2.17450000       0.02950000       3.21523000       0.00791858      -0.71291373      -0.81672596
O        4.08440000      -1.33514000       4.60607000       1.14206994      -1.16105527      -0.92505837
O        4.23709000       1.26063000       4.43521000      -0.16078971       1.80569699       0.53997397
O        2.04165000       2.97435000       3.25619000       0.30508755       0.82237075      -1.45772130
O        2.33713000       0.09466000       5.84930000      -1.09638600      -0.77563959       0.34741184
O        0.09050000       1.63133000       4.42433000      -0.68172231      -0.52895420       0.69639311
O        0.09680000       4.26930000       4.63144000      -0.17802569       1.54315390      -1.29134190
O        1.92501000       2.91129000       5.87826000       0.81576351       0.69218925       0.23073188
Zn       1.21894000      -0.00532000       1.40712000      -1.07247526      -0.03438737       0.95860370
Zn       3.02489000       3.03602000       7.43878000       1.12933543      -0.33181728       0.87732534
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.09093672 magmom=11.9990931 free_energy=-98.09093672 stress="0.0238989178427038 0.0048908724845125396 -0.004810384891368402 0.0048908724845125396 0.0439907555103428 -0.004987585791889743 -0.004810384891368402 -0.004987585791889743 0.0213359076123151" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.16228000      -1.52594000       4.50401000      -0.57479971       0.36624946       0.37715317
Cr       2.09902000       1.46551000       4.51252000      -0.63506786       0.65593762      -0.85333385
Cr       0.04521000       3.10648000       2.99992000      -0.86141655      -1.20626986       0.34202687
Cr       4.22444000      -0.01432000       3.06367000       0.22557450       0.26917027      -1.36315022
O        2.27425000      -0.01574000       3.09102000      -0.61195068      -0.00592329       1.22132661
O        4.13463000      -1.35979000       4.56237000       0.42971010       0.15597358      -0.18005275
O        4.13543000       1.47134000       4.46905000       0.13911196      -0.72588708       0.25121539
O        2.01470000       2.97858000       3.17533000       0.17602320       0.17297225      -0.25818629
O        2.27708000       0.09633000       5.86699000      -0.18689187      -1.04705556      -0.31631297
O        4.17936000      -1.31724000       7.52301000       1.11038937      -0.32123802      -0.28226661
O        0.07530000       4.37992000       4.48604000       0.67882262       0.14886564       0.55757290
O        1.97481000       2.90517000       5.86082000      -0.12268328       0.86013600      -0.43573694
Zn       1.18630000       0.01693000       1.47639000      -0.78414588       0.12612351       0.05196617
Zn       3.04506000       2.91790000       7.42587000       1.01732408       0.55094549       0.88777851
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.97439699 magmom=11.999081 free_energy=-97.97439699 stress="0.011720668911410945 0.0049907157901277 -0.0012038465765634022 0.0049907157901277 0.024308938786382274 -0.0026122290986309716 -0.0012038465765634022 -0.0026122290986309716 0.02258849318493314" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.15142000       4.46724000       4.48336000       0.98166942       0.49298763      -0.48760844
Cr       2.08859000       1.45915000       4.46265000      -0.82638514       0.92475541       0.49568794
Cr       4.23608000       0.07541000       6.03665000      -0.44262327      -0.94458325      -1.00765793
Cr       0.01650000       3.04281000       0.02735000       0.18022498       0.12785532      -0.20233991
O        2.28768000      -0.05474000       3.20640000      -0.66701424       0.80289921      -1.37212858
O        4.22505000      -1.31380000       4.46606000      -0.22899814       0.02322268       0.64620201
O        4.04268000       1.48795000       4.55583000       1.05524887      -0.69148665      -0.38538088
O        1.98075000       3.03440000       3.08371000       0.32086520      -0.67198381       0.05825401
O        2.20524000      -0.06750000       5.79814000       0.07443964       0.86914722       1.09638217
O        0.03595000       1.70380000       4.56843000       0.20639865      -0.51318905      -0.82959262
O        0.19051000       4.45413000       4.42283000      -0.95371376      -0.59058151       0.79864468
O        1.98388000       3.03779000       5.74579000       0.55935381      -0.96828150       1.56013397
Zn       1.11690000       0.04074000       1.54490000      -0.14593287      -0.23320528      -0.24709888
Zn       3.11415000       2.84442000       7.45842000      -0.11353314       1.37244356      -0.12349752
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.91833304 magmom=12.0001365 free_energy=-97.91833304 stress="0.013261362226962788 0.007784445514984761 -0.005814445916298819 0.007784445514984761 0.013983971086042202 0.005664660257911062 -0.005814445916298819 0.005664660257911062 0.016936197319151393" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.18710000      -1.49682000       4.44462000      -0.06875094      -0.03827704       0.05370750
Cr       2.04930000       1.51167000       4.44049000       2.18580947      -0.22201829       1.13795168
Cr       4.15821000      -0.02102000       6.01912000       0.99037780       0.67630855      -0.49207839
Cr       0.06331000       3.09535000       5.96371000      -0.31323130      -0.84554172       1.20414458
O        2.20610000       0.05220000       3.15207000       0.45503954      -0.46740299      -0.59696329
O        4.22817000      -1.21294000       4.46082000      -0.58404017      -1.62910172      -0.08497510
O        4.09036000       1.31622000       4.57046000       0.26643141       1.37911818      -0.69786620
O        1.96881000       2.97536000       3.06569000       0.64460788       0.30908153       0.22620083
O        2.17779000      -0.08948000       5.85679000      -0.27627755       0.72643948       0.21021581
O        0.19490000       1.68149000       4.47225000      -2.39863812      -0.72114547       0.57119067
O        0.19710000       4.35010000       4.49926000      -0.65850572       0.54443468      -0.50283308
O        2.06448000       3.03563000       5.83716000       0.17446862      -0.20549071      -0.15325351
Zn       1.02599000       0.05423000       1.60482000      -0.24111549      -0.46096079      -0.79572637
Zn       3.18958000       2.84168000       7.49220000      -0.17617544       0.95455630      -0.07971512
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.69868619 magmom=11.9991834 free_energy=-97.69868619 stress="0.03289517133490805 0.004508901712966501 -0.006248942463659747 0.004508901712966501 0.014422962680894463 0.0010507155566652992 -0.006248942463659747 0.0010507155566652992 0.027785061972613205" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.21323000      -1.45632000       4.39901000      -2.85237442      -0.45653896       0.50930087
Cr       2.10381000       1.55792000       4.48092000       0.35232181      -1.51545965       0.47715030
Cr       4.12784000      -0.09559000       5.96207000       1.33874800       1.37427456       1.21124577
Cr       0.10107000       3.09283000       5.97056000      -0.80165883      -1.76968036       0.02506972
O        2.23907000       0.11863000       3.04457000       0.35680826      -0.70043217       1.02470216
O        4.08415000      -1.34018000       4.45784000       1.12748002       0.08427311      -0.34220802
O        4.19235000       1.31434000       4.46101000      -0.58400893       0.65259395       0.74199939
O        2.04527000       2.95076000       3.15014000      -0.20388906       0.78810715      -0.67625837
O        2.16447000       0.04528000       5.91546000       0.02267018      -0.37957963      -1.11298787
O        0.05067000       1.57058000       4.43946000       0.75232903       0.76766991       0.47027488
O        0.10427000       4.26788000       4.48960000       0.78926351       0.81204676      -0.94880350
O        2.13060000       2.96940000       5.88663000      -0.63435632       0.63965596      -0.75290132
Zn       0.90526000       0.04144000       1.62871000       0.84331906      -0.46533221      -0.72686473
Zn       3.26890000       2.89863000       7.52943000      -0.50665230       0.16840158       0.10028070
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.43978162 magmom=11.999703 free_energy=-97.43978162 stress="0.010560394615889281 -0.0003969521597952405 0.0018216845709199355 -0.0003969521597952405 -0.01768682096724801 -0.0036356126624114077 0.0018216845709199355 -0.0036356126624114077 0.012538375332158637" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.08896000      -1.44149000       4.37703000       0.16793991      -0.44066687       1.17642795
Cr       2.20015000       1.53178000       4.54067000      -0.99589763       0.56122082      -1.90976806
Cr       4.17723000      -0.09242000       5.96424000       0.87745289       0.71998146      -0.18823874
Cr       0.09249000       2.99680000       5.98731000      -0.83710280      -0.00981271      -0.86371363
O        2.35526000       0.04469000       3.16172000      -1.53584108       0.43628020      -1.40348802
O        4.04872000      -1.42044000       4.42110000       0.92876514       1.04766581       0.44468926
O        4.16382000       1.36706000       4.43262000       0.32093942      -0.80324547       0.61635770
O        2.08393000       3.04339000       3.17856000      -0.37729540      -1.01960611      -1.47267244
O        2.21184000       0.10295000       5.75868000      -0.37918465      -1.53672530       1.53325142
O        0.03632000       1.65134000       4.48250000       0.97626710      -0.14744831       0.00371945
O        0.14402000       4.29084000       4.33794000      -0.86805074       0.82277443       1.02606099
O        2.03707000       3.01615000       5.76267000       0.64720715       0.51286627       1.35032947
Zn       0.82110000       0.00342000       1.61376000       2.02683674       0.11937122      -0.06238612
Zn       3.32566000       2.97072000       7.57490000      -0.95203605      -0.26265544      -0.25056923
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.49432927 magmom=12.000764 free_energy=-97.49432927 stress="0.008818829407799583 0.000678154440586879 0.0047079933148903436 0.000678154440586879 -0.00030923021442705605 -0.0022640742430686204 0.0047079933148903436 -0.0022640742430686204 0.009583907486012918" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.96843000       4.53818000       4.40900000       2.73255547       0.06701427       0.43800470
Cr       2.23994000       1.51827000       4.51598000      -1.49474343       0.14911864      -0.48159877
Cr       0.03211000       2.95870000       2.97374000      -0.66346327       0.06503428      -0.49923460
Cr       0.03116000       2.90730000       5.96193000      -0.23134764       2.25050057       0.36872227
O        2.21878000       0.00799000       3.10092000      -0.20101887       0.26088755      -0.38471773
O        4.17174000      -1.28986000       4.45910000      -0.37707992      -1.69322243       0.07122258
O        4.14269000       1.26023000       4.50916000       0.75502481       0.87487420      -0.61656049
O        2.03472000       3.00970000       3.02818000       0.17511085       0.02654060       0.98667684
O        2.23747000      -0.06028000       5.78050000      -0.60617056       0.74036708       0.83915470
O        0.24331000       1.74265000       4.49436000      -0.77393221      -2.18234547      -0.49210690
O        0.07142000       4.40462000       4.35699000      -0.54172378      -0.59663124       0.68966762
O        2.00788000       3.11734000       5.80330000       0.65564272      -0.83812799       0.33663673
Zn       0.84114000      -0.03112000       1.59176000       1.24615092       0.25820041      -0.34424773
Zn       3.33185000       3.03345000       7.60494000      -0.67500509       0.61778951      -0.91161923
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.76132839 magmom=11.9979209 free_energy=-97.76132839 stress="0.027458221483742176 -0.007063711929805237 -0.0012111245631777478 -0.007063711929805237 0.022422823478763374 0.0034436905197412306 -0.0012111245631777478 0.0034436905197412306 0.04062716921777218" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.00369000       4.52938000       4.48564000       1.22125842      -0.14406600       0.38406182
Cr       2.19705000       1.51446000       4.45990000      -0.01238352      -0.56638954       0.81853484
Cr       0.07541000       3.00208000       2.95336000      -1.84812452      -1.13549878       0.49078273
Cr       4.20808000      -0.07118000       8.95109000       0.71502381       0.36884196      -0.04985458
O        2.10621000       0.01358000       3.05572000       1.43419067      -0.37125401       1.27594732
O        4.19165000      -1.34468000       4.48281000      -1.02800045      -0.22514172      -0.32605028
O        4.18715000       1.26202000       4.47930000      -0.48410336       0.52549370      -0.49719712
O        1.99869000       2.97239000       3.08629000       1.00452018       0.66211403       0.37800593
O        2.19128000      -0.10802000       5.89665000       0.43082989       1.01440152      -0.60800183
O        0.28813000       1.55268000       4.45448000      -1.40773000       1.33753640       0.20113998
O        4.23523000       1.35796000       7.50076000       0.72453963      -0.47326391      -0.21883194
O        2.05358000       3.05830000       5.85475000      -0.29867264      -0.52664805      -0.30035406
Zn       0.92554000      -0.04977000       1.54778000       0.52737590       0.34705802      -0.85091910
Zn       3.29738000       3.11776000       7.58750000      -0.97872401      -0.81318361      -0.69726372
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.85375259 magmom=12.000834 free_energy=-97.85375259 stress="0.012654763636406198 -0.0077764875846077506 0.003429977736946391 -0.0077764875846077506 -0.0019991386020853865 0.002185191716411295 0.003429977736946391 0.002185191716411295 0.012519921455341212" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.11219000      -1.48632000       4.59253000      -0.76781086      -1.14092752      -0.45486607
Cr       2.13682000       1.48622000       4.45136000       0.07433451       0.25021322       0.91713608
Cr       0.02292000       2.98617000       2.95124000       0.09605450       0.14821112       0.41229376
Cr       4.19449000      -0.03205000       8.95427000       0.93442535      -1.28091059       0.79196735
O        2.25080000      -0.04185000       3.23769000      -1.31909243      -0.02416833      -1.81295687
O        4.03448000      -1.41505000       4.46317000       1.72515000       0.05685362       0.53103536
O        4.12710000       1.31850000       4.38854000       0.57148026       0.32286293       1.00676567
O        2.06232000       3.03755000       3.24441000      -0.16127030      -0.14914318      -1.80114854
O        2.23176000       0.02523000       5.85959000       0.01999002      -0.04534442       0.56890262
O        0.13768000       1.62863000       4.44518000      -0.09365969       0.14794098      -0.13077279
O        0.10444000       4.20746000       4.56366000      -0.49948506       2.33271338      -1.39557954
O        2.02450000       2.90995000       5.82703000       0.18920183       0.61940192       1.19905385
Zn       1.03772000      -0.04782000       1.47035000       0.05114538       0.36348426       0.30417494
Zn       3.20892000       3.15842000       7.53382000      -0.82046352      -1.60118739      -0.13600584
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.10191293 magmom=12.0057465 free_energy=-98.10191293 stress="0.01866022054738998 -0.0032925023630453417 0.0022972144095837754 -0.0032925023630453417 0.029194149635415778 -0.0003609796276463056 0.0022972144095837754 -0.0003609796276463056 0.018297970017413952" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.16319000       4.44019000       4.63514000      -0.89883006       0.50710766      -1.92481004
Cr       2.09699000       1.47899000       4.48358000       0.41722718       0.32313678      -0.75913322
Cr       4.22790000      -0.00658000       5.97149000       1.49303385       1.58061142      -0.02924520
Cr       4.22475000      -0.03834000       2.99117000      -0.51700598       0.73140415       0.20999417
O        2.22536000      -0.08032000       3.17194000      -0.17844053       0.37537619      -0.09479928
O        4.13253000      -1.41557000       4.53204000       0.50365563       0.06247875      -0.13707497
O        4.12118000       1.35208000       4.45866000       0.23129112       0.00425672      -0.04584481
O        2.06343000       3.05223000       3.15926000      -0.40782328      -0.62402307       0.34610163
O        2.28708000       0.09378000       5.85896000      -0.89612518      -1.09358997       0.24312966
O        0.04020000       1.74798000       4.43910000       0.33721396      -1.66264192       0.53773193
O        0.14217000       4.37775000       4.45036000      -0.33285286       0.04028916       0.82269960
O        1.99309000       2.89796000       5.92002000      -0.05588482       0.49104221      -0.48089715
Zn       1.12825000      -0.03002000       1.42415000      -0.47781823      -0.04148632       0.88972068
Zn       3.10526000       3.11518000       7.48600000       0.78235920      -0.69396175       0.42242702
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.15879311 magmom=11.9983815 free_energy=-98.15879311 stress="0.02515499834211537 -0.0018068118473446148 0.0019775539093923097 -0.0018068118473446148 0.04175863022928964 0.0016580994788661443 0.0019775539093923097 0.0016580994788661443 0.020306217290672376" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.14909000       4.40926000       4.55333000       0.22762582       1.94048046      -0.96454455
Cr       2.08688000       1.48143000       4.48176000      -0.17077883      -0.89117183       0.11894138
Cr       0.02950000       3.07524000       3.00955000      -0.74587477      -0.80584876       0.45878647
Cr       4.22358000      -0.01331000       3.03288000      -0.64597958       0.24216371      -0.36746014
O        2.20287000      -0.03802000       3.12381000       0.53290626      -0.07678097       0.63128108
O        0.05080000       1.66052000       1.57347000      -1.10713340      -0.30337187      -0.54018784
O        4.13005000       1.34968000       4.52211000       0.05817615       0.68093156      -0.49713294
O        1.96868000       2.95652000       3.16607000       0.93599540       0.43315153      -0.10480899
O        2.25150000      -0.03839000       5.83079000       0.15394479       0.22918661      -0.15209563
O        0.05436000       1.64231000       4.51593000       0.10276703       0.25754171      -0.03785506
O        0.13640000       4.50124000       4.47796000      -0.27494873      -1.20352839       0.38643696
O        1.92910000       2.99224000       5.86692000       0.84482203      -0.46629624       0.09850211
Zn       1.18265000      -0.01470000       1.42913000      -0.76978103      -0.00159894       0.58638611
Zn       3.04834000       3.03505000       7.46466000       0.85825886      -0.03485858       0.38375103
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.55176231 magmom=12.0013694 free_energy=-97.55176231 stress="0.011162901691244053 0.0014251649664316461 0.0011474768799722083 0.0014251649664316461 0.007114010004907444 -0.002724750001544898 0.0011474768799722083 -0.002724750001544898 -0.004279611311876659" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.13581000      -1.50455000       4.39828000       0.70855116      -0.89496532       1.89318633
Cr       2.07093000       1.43761000       4.48841000       0.22529271       1.02317839       1.29338250
Cr       0.04100000       3.12542000       3.06498000      -1.36408372      -2.43444893      -1.04983579
Cr       4.20078000       0.03210000       3.06017000       2.21034975      -0.17919657      -0.84299109
O        2.29154000       0.01510000       3.20446000      -1.55644248      -0.22242804      -1.96101482
O        4.21755000      -1.25065000       4.50502000       0.08832504      -1.25765201       0.53718346
O        4.12552000       1.41344000       4.51900000       0.44204101       0.40828662       0.36980318
O        1.98018000       2.92357000       3.20241000       0.59005005       0.58639699      -1.43600600
O        2.25308000      -0.14136000       5.75240000      -0.12771480       1.58700509       1.69541396
O        0.11993000       1.58586000       4.61169000      -1.11966859       0.19492549      -0.72532955
O        0.10488000       4.35274000       4.58595000      -0.54014875       1.00151860      -0.78287119
O        1.97246000       3.02818000       5.74759000       0.63947485      -0.46700923       1.33288733
Zn       1.20091000       0.00393000       1.47160000      -0.77637999       0.20724659      -0.20399817
Zn       3.03744000       2.93533000       7.46241000       0.58035375       0.44714233      -0.11981014
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.58829855 magmom=12.0000434 free_energy=-97.58829855 stress="0.032731570470560696 0.006742350512271312 -0.005803532856045031 0.006742350512271312 0.033416037217711476 0.0026374263081495094 -0.005803532856045031 0.0026374263081495094 0.007970570937193893" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.16245000      -1.43510000       4.32407000      -0.74871642      -1.60611928       1.83528362
Cr       2.05795000       1.44648000       4.56483000       0.80065008       1.70709878      -1.20146453
Cr       4.20618000       0.02817000       6.06317000       0.71674904      -0.92952863      -1.00146887
Cr       0.05520000       3.07065000       0.05010000      -0.03903251      -0.60244975       0.12988389
O        2.20922000       0.05677000       3.06017000       0.93080339       0.21932675       1.58274572
O        4.07849000      -1.32718000       4.47560000       1.09704817       0.32107058       0.23832172
O        4.16184000       1.48132000       4.57462000      -0.39583608      -1.21180959      -0.30256729
O        2.05791000       3.02077000       3.06306000      -1.20361100      -0.21311797       1.23120687
O        2.25543000       0.03665000       5.89695000      -0.55618488      -0.58031984      -0.66075359
O        0.05894000       1.62294000       4.58498000       0.24325890       0.08899812      -0.38333250
O        0.01730000       4.27348000       4.53957000       1.17396764       1.30010858      -0.37863050
O        2.12545000       2.97402000       5.80875000      -1.38081721       0.64718713      -0.44996730
Zn       1.17038000       0.04197000       1.51780000      -1.51638736       0.03826635      -0.78336035
Zn       3.06614000       2.82985000       7.45444000       0.87810825       0.82128877       0.14410309
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.40528866 magmom=12.0068025 free_energy=-97.40528866 stress="-0.0019616961570882514 0.013463419188596865 -0.0022229278431373303 0.013463419188596865 0.006418216766179891 -0.003953790379762855 -0.0022229278431373303 -0.003953790379762855 0.00698082245415324" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.16009000      -1.45614000       4.35562000      -1.18725952       0.56605044       0.90695529
Cr       2.08857000       1.55505000       4.58782000       0.62270582      -0.56607008      -2.21965483
Cr       4.15136000      -0.12887000       6.00588000       0.96366228       2.59081467       0.06591833
Cr       0.15745000       3.08486000       6.02490000      -3.22758382      -0.16263631      -0.19057800
O        2.26802000       0.11894000       3.17165000      -0.08927486      -0.20101495      -0.49456288
O        4.08625000      -1.35140000       4.48298000       0.89749954      -0.26688884      -0.39739642
O        4.13065000       1.31295000       4.57455000       0.46357750       1.12343499      -0.37576085
O        1.93399000       3.09834000       3.11907000       0.97616996      -1.55490970      -0.86228594
O        2.20069000       0.17531000       5.93085000      -0.45254387      -1.50574910      -0.10969679
O        0.06440000       1.70372000       4.48920000       0.12258885      -1.41102682       1.19736714
O        0.15339000       4.34914000       4.41143000       0.03334213      -0.11646283       0.79926649
O        2.03640000       3.02289000       5.80961000       1.13442322       0.93949916       0.79858682
Zn       1.06321000       0.08199000       1.53821000      -0.07978200      -0.80365628       0.33669906
Zn       3.13533000       2.76257000       7.45600000      -0.17752524       1.36861566       0.54514255
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.65605103 magmom=11.9983578 free_energy=-97.65605103 stress="0.009220329018796778 0.013460799377556367 -0.002473401327015544 0.013460799377556367 0.01629907336742983 0.007361950584518229 -0.002473401327015544 0.007361950584518229 0.025394444146666206" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.11588000      -1.45800000       4.41810000       1.29118533       0.61608162       0.41869335
Cr       2.14871000       1.61412000       4.50849000      -0.17146136      -1.50316994       0.85476077
Cr       4.16294000      -0.13582000       5.97013000       0.71007102       1.65174602       1.05348119
Cr       0.08511000       3.08167000       5.99786000      -0.64803693      -0.80169769      -0.17182622
O        2.32311000       0.10968000       3.25069000      -0.99535286      -0.27302280      -1.94402524
O        4.18396000      -1.32911000       4.44558000      -0.72293810      -0.09060665      -0.03620321
O        4.15570000       1.31741000       4.51134000       0.35031699       1.20169987       0.58462643
O        1.95741000       2.95706000       3.11093000       0.72440546       0.46488768      -0.65705848
O        2.13825000       0.06449000       5.86931000       0.62322776      -0.32686320       0.03114650
O        0.12974000       1.62019000       4.54429000      -0.31466152       0.06759753      -0.20820438
O        0.24750000       4.35624000       4.44239000      -2.18229152      -0.29786545      -0.03907545
O        2.05461000       3.16686000       5.86403000       0.51296639      -1.02253751       0.01986381
Zn       0.96606000       0.07376000       1.56236000       1.04930990      -1.06055960      -0.07778225
Zn       3.19069000       2.77424000       7.48313000      -0.22674057       1.37431012       0.17160319
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.85508666 magmom=11.9994459 free_energy=-97.85508666 stress="0.03266971666573454 0.002720278297297696 0.000773050445200954 0.002720278297297696 0.010137138527143336 0.006165183146329931 0.000773050445200954 0.006165183146329931 0.021639868744738083" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.12063000      -1.42906000       4.49114000      -0.16305451      -1.47554012      -1.18630327
Cr       2.19133000       1.57204000       4.46521000      -0.71415908      -0.83453521       0.93580596
Cr       4.22299000      -0.04186000       5.99008000       0.64315760      -0.03840596       0.02177540
Cr       4.20765000       0.03842000       8.96789000       1.29623102      -0.46103897       0.15694040
O        2.22040000       0.04566000       3.05352000       0.05107778       0.04035193       0.81382946
O        4.12678000      -1.27200000       4.42983000       0.11201624      -0.72271345       0.42441072
O        4.18106000       1.44610000       4.52523000      -0.74350348      -1.58841197      -0.24333118
O        2.07233000       2.88664000       3.06141000      -0.81324895       1.33165275       0.63412672
O        2.22803000      -0.08187000       5.79422000      -0.13709801       1.70707871       1.08980700
O        0.17658000       1.59666000       4.56002000      -0.36927993       0.29151897      -0.57614033
O        0.06522000       4.26807000       4.48656000       0.79077715       0.59279706      -0.53622376
O        2.13380000       3.11674000       5.85863000      -0.78306305      -0.78300610      -0.45041153
Zn       0.93344000       0.02409000       1.58020000       0.92992364       0.84024877      -0.65980193
Zn       3.22766000       2.85876000       7.51407000      -0.09977641       1.10000360      -0.42448366
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.05852613 magmom=12.0006478 free_energy=-98.05852613 stress="0.011782099691714589 0.0017009366474460543 -0.0011653882697824473 0.0017009366474460543 0.009728237772073725 -0.006201223274022699 -0.0011653882697824473 -0.006201223274022699 0.01399302828973099" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.12230000      -1.46799000       4.51708000      -0.49901482      -0.46295478      -0.10677793
Cr       2.17595000       1.48850000       4.47630000      -1.21577344       0.07158152      -0.15233937
Cr       0.06520000       3.03598000       3.00746000      -0.98921214      -1.15683335      -1.00518397
Cr       4.17210000      -0.03628000       2.95045000       1.17665434       0.04041005       0.15803180
O        2.18678000      -0.00614000       3.05852000      -0.00227901      -0.05829745       0.68656644
O        4.06604000      -1.30830000       4.48402000       1.07393681      -0.82865069      -0.05093034
O        4.08564000       1.29871000       4.49284000       1.48932643       0.96605735      -0.59144952
O        2.03622000       3.03606000       3.15628000       0.72268139      -0.10636589      -0.71276313
O        2.30678000       0.02239000       5.84261000      -1.24414239      -0.18378759       0.56235855
O        0.16623000       1.66744000       4.46885000      -0.66982308      -1.00942199      -0.02953307
O        0.05222000       4.26951000       4.46602000       0.40237432       1.68822460       0.71464431
O        2.04983000       2.94202000       5.74915000       0.00265370       0.84609915       1.67812098
Zn       0.94723000       0.00688000       1.56017000       0.21624514       0.04581989      -0.77047423
Zn       3.25016000       2.98959000       7.52236000      -0.46362724       0.14811919      -0.38027052
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.95933356 magmom=11.9983042 free_energy=-97.95933356 stress="0.022779570838935562 -0.0026969885553831197 0.0014606495873291925 -0.0026969885553831197 0.015239297567460798 -0.002970123448452207 0.0014606495873291925 -0.002970123448452207 0.031861976811589234" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.10933000       4.46196000       4.54061000       0.43879873       0.91009599       1.21254451
Cr       2.10458000       1.42686000       4.49591000       0.51451638       1.09593011      -0.04135029
Cr       0.08153000       3.05487000       2.97178000      -1.22170606      -0.01954193      -0.25655465
Cr       4.20728000      -0.10120000       8.93647000       0.08239306       0.92359449       0.62445669
O        2.21238000      -0.06195000       3.22480000      -0.39169620       0.06091062      -1.27532873
O        4.13459000      -1.42639000       4.52588000      -0.20653916       0.84502102      -0.02686421
O        4.16215000       1.25668000       4.38729000      -0.15970810       0.83754153       0.71350587
O        2.05559000       3.13113000       3.16262000       0.09841711      -1.53521796      -0.72468750
O        2.21348000       0.10794000       5.93903000       0.53551088      -1.07701303      -0.43287228
O        0.08636000       1.64805000       4.38277000       0.62699748       0.48925479       0.37485853
O        0.14613000       4.46216000       4.52607000      -0.64584728      -1.11277074      -0.27118301
O        1.94766000       2.90966000       5.85267000       0.71839368       0.34590024       0.18866189
Zn       0.97733000      -0.00508000       1.50460000       0.63210385      -0.59918397       0.15151368
Zn       3.24406000       3.11328000       7.50917000      -1.02163437      -1.16452116      -0.23670050
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.00108232 magmom=11.998682 free_energy=-98.00108232 stress="0.016640464337001518 -0.006034344394048469 0.0005299137491945607 -0.006034344394048469 0.029639893737987567 0.006058738215236851 0.0005299137491945607 0.006058738215236851 0.027998961966877806" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.11665000       4.43996000       4.61283000       0.21810207       0.14097473      -1.26749044
Cr       2.06361000       1.42354000       4.51048000       1.51752196       0.89150659      -0.93899932
Cr       0.02493000       3.06342000       2.91824000       0.75899399       0.25355710       1.26967868
Cr       0.01213000       2.90207000       5.97792000      -1.13353525       1.65937315       0.40315104
O        2.19791000      -0.10003000       3.21822000      -0.00901466       0.26979750      -0.74198175
O        4.14895000      -1.35231000       4.54925000       0.14573911      -0.81416129      -0.39639671
O        4.18485000       1.33270000       4.41561000      -0.85824264      -0.00245105       0.27995531
O        2.05022000       2.96754000       3.11348000      -0.09416576       0.24528946       0.68898737
O        2.23078000      -0.00130000       5.87856000       0.01377094       0.01401303       0.22369272
O        0.14560000       1.73526000       4.38993000      -0.80701647      -1.12119664       0.57936238
O        0.16460000       4.40922000       4.54270000      -0.82070972      -0.37642351      -0.32692345
O        1.95943000       2.96324000       5.96397000       0.78319055      -0.41831887      -0.85774446
Zn       1.04117000      -0.04343000       1.45642000       0.15560137       0.32894891       0.69103595
Zn       3.18620000       3.17835000       7.48204000       0.12976450      -1.07090912       0.39367267
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.39064584 magmom=12.0062637 free_energy=-97.39064584 stress="0.007743522916846198 -0.0023500617604318495 -0.00238271098856369 -0.0023500617604318495 -0.003945834789951768 0.009282662527289827 -0.00238271098856369 0.009282662527289827 -0.009005846679247713" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.13563000       4.42308000       4.61210000      -0.14118851      -0.37955214      -3.22381335
Cr       2.09866000       1.47005000       4.46981000      -0.76230278      -1.31825283       0.68459552
Cr       4.23608000       0.06979000       5.93875000       0.83000145      -1.82009360       1.72910403
Cr       0.00216000       3.02038000       0.06129000      -0.46597950      -0.74071396      -1.20893333
O        2.20782000      -0.07619000       3.09510000       0.09795754       0.01827901       0.65818144
O        4.15276000      -1.32070000       4.49687000       0.35249141      -1.04541118       0.07819687
O        4.02496000       1.39691000       4.53581000       1.68277710       0.39861523      -0.76441093
O        1.98310000       2.81272000       3.19199000       0.64319829       2.50563568      -1.64332471
O        2.29501000      -0.12394000       5.78435000      -1.30112168       1.46906037       1.62167753
O        0.13406000       1.69917000       4.54870000      -0.79569845      -0.84033435      -0.22316812
O        0.07379000       4.21101000       4.49741000       0.26004439       2.26724755       0.45987594
O        2.07743000       2.96679000       5.86798000      -0.62258391      -0.29291794       0.62545239
Zn       1.14041000      -0.08272000       1.43237000      -0.43837043       0.68674323       0.28934395
Zn       3.10729000       3.19187000       7.47190000       0.66077510      -0.90830506       0.91722277
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.5910006 magmom=12.003214 free_energy=-97.5910006 stress="0.017967450982792423 -0.00948479327604479 0.008674591508556859 -0.00948479327604479 0.03586909671126316 -0.013399419197167205 0.008674591508556859 -0.013399419197167205 0.012986339608183104" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.15527000       4.40370000       4.44112000       0.15093036       1.69210373       0.95134483
Cr       2.10780000       1.47492000       4.44172000      -0.83060164      -0.27586980       1.45890378
Cr       0.00360000       2.97884000       3.07559000      -1.37072236      -0.46917609      -0.90312061
Cr       4.19890000       0.11735000       3.07584000       1.60690119      -2.12027673      -0.84796130
O        2.27277000      -0.01489000       3.12007000      -0.88888609      -0.03834929       0.21415863
O        4.18241000      -1.43092000       4.44683000      -0.18648273       0.83686860       0.88318565
O        4.08012000       1.43473000       4.56002000       0.69010678      -0.62118696       0.01963648
O        1.97960000       3.02141000       3.10489000      -0.24346771      -0.96689283       0.15598845
O        2.21149000      -0.05073000       5.85329000       1.04412284      -0.14360016      -1.37987417
O        0.02439000       1.56379000       4.69727000       1.22703700       1.64595466      -1.46879323
O        0.04387000       4.33125000       4.51025000       0.35397223       0.56811695       0.00219505
O        2.06147000       2.94496000       5.76841000      -0.55169995       0.52082090       0.84112727
Zn       1.23066000      -0.08936000       1.42872000      -1.41462896       0.65025692       0.90631624
Zn       3.04527000       3.14807000       7.50298000       0.41341903      -1.27876989      -0.83310705
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.43881424 magmom=11.9992411 free_energy=-97.43881424 stress="0.011080665202276805 -0.0017523124938611015 -0.0006644392797770627 -0.0017523124938611015 0.02104748406150254 -0.004633150885882656 -0.0006644392797770627 -0.004633150885882656 0.002087372257579256" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.17811000      -1.52528000       4.34264000      -0.95238367       0.56268228       2.54579910
Cr       2.07753000       1.46647000       4.50430000       1.19063381       1.38909469       0.20931878
Cr       4.19043000      -0.10590000       6.13796000       0.25451822       2.58367409      -3.01085790
Cr       4.23569000       0.09081000       3.03996000       0.76686025      -0.17689088       0.23931104
O        2.24954000       0.03906000       3.19566000      -0.25882885       0.01766667      -1.64590177
O        4.15252000      -1.38175000       4.53567000       0.59744817      -0.36848665      -0.33196661
O        4.22855000       1.31967000       4.55425000      -0.69804377       0.69780639       0.12209590
O        1.91438000       3.07788000       3.07956000       0.63770868      -1.54476824       0.20098667
O        2.28203000       0.00010000       5.73657000      -1.06077607      -0.67632510       1.58300207
O        0.11200000       1.70031000       4.58040000      -0.95055697      -1.61882121       0.50602642
O        0.09855000       4.48615000       4.53261000      -0.32796417      -0.81629589      -0.20787609
O        1.94582000       3.01538000       5.78223000       1.09305073       0.11450016       0.45401334
Zn       1.24485000      -0.06331000       1.45758000      -1.13346584       0.17276924      -0.00897328
Zn       3.01867000       3.05451000       7.49688000       0.84179947      -0.33660555      -0.65497768
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.09537827 magmom=11.9986558 free_energy=-98.09537827 stress="0.026078873145169792 0.0014582954586076556 -0.004063358736784783 0.0014582954586076556 0.03472132500112437 0.00437001327388237 -0.004063358736784783 0.00437001327388237 0.014717216450347546" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.14677000      -1.43797000       4.39395000      -0.64110778      -1.08565504       0.45348075
Cr       2.10427000       1.51749000       4.57478000       0.31163687      -0.13972694      -1.30358477
Cr       4.16271000      -0.05061000       6.03424000       1.56988258       0.55871741       0.19301644
Cr       0.07151000       3.04766000       6.01526000      -1.35197409      -0.13392070      -0.06613824
O        2.22880000       0.07335000       3.09123000       0.70019865      -0.21267758       0.88396015
O        4.16293000      -1.34306000       4.55158000      -0.00726277      -0.55026285      -0.95448817
O        4.20758000       1.29505000       4.53893000      -0.47508990       1.03315501       0.13153385
O        1.93646000       2.89389000       3.16878000       0.71830071       1.08248953      -0.37981449
O        2.21395000      -0.03587000       5.82398000      -0.37132714       0.33162380       0.11988661
O        0.09248000       1.64244000       4.51371000      -0.36235653      -0.38268597       0.64321805
O        0.11890000       4.41509000       4.51536000      -0.31012618      -0.24310633      -0.31521721
O        2.00335000       3.09282000       5.83767000       0.61877885      -0.43502226      -0.16292155
Zn       1.19289000      -0.03159000       1.48553000      -1.24921627       0.02377796       0.02336597
Zn       3.04088000       2.95585000       7.46099000       0.84966299       0.15329398       0.73370261
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.96772776 magmom=11.9979029 free_energy=-97.96772776 stress="0.03704822852199742 0.005226050762005977 -0.0014211842567413402 0.005226050762005977 0.024830393287186833 0.008196540799255183 -0.0014211842567413402 0.008196540799255183 0.012902494388963187" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.08455000      -1.41705000       4.47953000       0.92334973      -1.03245492      -0.45555524
Cr       2.14209000       1.55966000       4.56593000      -1.05481530      -1.29304321      -0.73075261
Cr       4.22243000       0.03025000       5.93021000       0.35110592      -1.78378217       1.48336224
Cr       0.07248000       3.00710000       5.99558000      -0.96328699      -0.39602447      -0.31531501
O        2.32653000       0.05464000       3.15828000      -1.10689680       0.01751636      -0.32722084
O        4.14446000      -1.33864000       4.43085000       0.10374195       0.02696381       0.80194299
O        4.09316000       1.40416000       4.52891000       1.17392766       0.08588874      -0.15368221
O        2.04799000       2.91578000       3.20815000      -0.47751433       1.21333589      -1.23611077
O        2.14353000      -0.02320000       5.87973000       0.93982445       0.52258105      -0.30356232
O        0.05265000       1.55292000       4.57219000       0.66182212       0.83368986      -0.56387722
O        0.10836000       4.26486000       4.45279000      -0.31302625       1.17865943       0.12082540
O        2.10352000       3.07439000       5.82097000      -0.73040819      -0.12336208       0.45915741
Zn       1.08578000      -0.00037000       1.51852000      -0.17878589       0.23329063       0.45007709
Zn       3.10548000       2.87393000       7.46275000       0.67096191       0.51674108       0.77071109
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.13638706 magmom=12.0009263 free_energy=-98.13638706 stress="0.017186547938922467 0.005606555534130037 -0.0007205975577296354 0.005606555534130037 0.011159987474459595 -0.009981129503696725 -0.0007205975577296354 -0.009981129503696725 0.021745331767856993" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.07822000      -1.45572000       4.53545000       0.81667950       0.12450873      -0.47955702
Cr       2.13080000       1.53979000       4.49963000       0.37850129       0.12908148      -0.24286401
Cr       0.06401000       3.01604000       2.92363000      -0.75200453       0.03206374       0.57331457
Cr       0.00414000       2.95161000       5.95750000      -0.13924857       1.09815824       0.34061915
O        2.25801000       0.02442000       3.21186000      -0.78956456       0.15197737      -1.21854270
O        4.12131000      -1.29801000       4.45386000       0.33398145      -0.80310187       0.41969508
O        4.13067000       1.44912000       4.50914000       0.25976511      -0.71781383      -0.47918729
O        2.03939000       3.12685000       3.08830000       0.18515093      -0.90600297       0.22113510
O        2.27537000       0.06646000       5.82179000      -0.63982576      -0.31023094       0.95452742
O        0.15431000       1.65354000       4.53043000      -0.57899883      -0.79587606      -1.00047944
O        0.08817000       4.28701000       4.42686000       0.20528167       0.49524059       0.64112538
O        2.02489000       3.01273000       5.82461000       0.13064845       0.13480859       0.67582840
Zn       0.97821000       0.04082000       1.56830000       0.89030742       0.15630472      -0.22944456
Zn       3.19916000       2.83075000       7.50338000      -0.30067358       1.21088223      -0.17617010
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.74695862 magmom=11.9992761 free_energy=-97.74695862 stress="0.008157261890061903 0.014187361246508587 -0.0033220917412602907 0.014187361246508587 0.018012748660375413 -0.003899659169212114 -0.0033220917412602907 -0.003899659169212114 0.03425088618045075" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.12425000      -1.48906000       4.56190000      -0.12159204       0.62683718       0.12027036
Cr       2.13630000       1.51254000       4.42628000       0.58422915       0.38066181       0.90104480
Cr       0.09538000       3.00683000       2.95297000      -1.31876191       1.35577205      -0.44305513
Cr       4.16351000      -0.05570000       8.92896000       0.81715845       0.37508194       0.26631981
O        2.09189000       0.02015000       3.10868000       1.34293928      -0.25088916       0.60721563
O        4.11520000      -1.32637000       4.54281000      -0.23297405      -0.12566540      -1.03408035
O        4.19146000       1.31932000       4.41189000      -0.58694630       0.60350649      -0.06886171
O        2.03123000       3.17528000       3.04992000       1.02018513      -1.13909618       0.62489596
O        2.32142000       0.10484000       5.85716000      -0.95855332      -0.53505709       0.04919426
O        0.18969000       1.68159000       4.35124000      -1.03109658      -1.15035223       1.12721965
O        0.15853000       4.34949000       4.51458000      -0.24518965      -0.43399698      -0.19546120
O        1.93363000       2.97118000       5.88568000       0.96025281      -0.02778964      -0.32979203
Zn       0.91405000       0.08374000       1.60419000       0.64278074      -1.01681129      -1.06142543
Zn       3.27576000       2.85755000       7.53823000      -0.87243172       1.33779851      -0.56348461
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.55979273 magmom=12.0007384 free_energy=-97.55979273 stress="0.014846054480637196 0.0012497396004943627 0.0032756278689046766 0.0012497396004943627 0.0005984994959676795 0.011339631245479227 0.0032756278689046766 0.011339631245479227 0.024885615906747854" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.17212000      -1.49673000       4.59862000      -1.31662319      -0.62056847      -0.35183017
Cr       2.16873000       1.49183000       4.40995000      -1.43844963      -0.44451030       1.47414366
Cr       0.03853000       3.06670000       2.96796000      -0.16677878      -0.96181628      -0.19417376
Cr       4.13790000      -0.04205000       8.91182000       1.80151659      -1.47207150      -0.46917874
O        2.18573000      -0.02631000       3.12468000      -0.68045441      -0.24901974      -0.51704439
O        4.05022000      -1.32217000       4.46266000       1.49639834      -0.03580798       0.36637673
O        4.11346000       1.24758000       4.31258000       0.82873492       1.85714305       1.81832326
O        2.15270000       2.97209000       3.19634000      -0.72358763       0.82499689      -1.20416304
O        2.20160000       0.03681000       5.86412000       0.35132148       0.15341778       0.33603196
O        0.07300000       1.55792000       4.31791000       0.85801750       1.46412569       0.59046475
O        0.22413000       4.29164000       4.56871000      -1.38677718       0.92474671      -1.33438908
O        1.99681000       2.92382000       5.84179000       0.45507099      -0.01399046       0.43197667
Zn       0.88220000       0.07983000       1.58865000       0.94721981      -0.74216293      -0.62615239
Zn       3.31798000       2.97582000       7.54738000      -1.02560881      -0.68448244      -0.32038546
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.44194166 magmom=11.9984432 free_energy=-97.44194166 stress="0.043987847996939146 -0.004100167949473552 -0.0011175124432323761 -0.004100167949473552 -0.01023565470691457 0.0036065333715297717 -0.0011175124432323761 0.0036065333715297717 0.009742245828182292" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.15996000       4.44968000       4.61843000      -0.18719658      -0.66693799      -2.39231836
Cr       2.13310000       1.43510000       4.48627000      -0.09753917      -0.18162042      -0.47611400
Cr       4.17763000       0.10072000       5.96463000       1.33665881      -1.38506880      -0.60614899
Cr       4.22768000      -0.07760000       8.87939000       0.25649318       1.78371923       1.73267458
O        2.28039000      -0.12617000       3.14252000      -1.04709818       0.48474997      -0.31576692
O        4.16111000      -1.28132000       4.41681000      -0.02917200      -0.56241436       1.07787092
O        4.09786000       1.42499000       4.50360000       0.26575479      -1.31018913      -0.42509962
O        2.15359000       2.85104000       3.20587000      -0.76262548       1.75839777      -1.13058358
O        2.12902000      -0.05964000       5.87071000       0.51068672       0.49915062       0.45811367
O        0.11005000       1.71219000       4.43495000       0.03140049      -1.02917209      -0.64367766
O        0.07285000       4.31882000       4.40891000       0.58069925       0.83704828       1.25841691
O        2.15956000       2.88693000       5.80618000      -0.96107194       0.69495689       1.19905272
Zn       0.89587000       0.02455000       1.52290000       1.10985273       0.24539240       0.23531361
Zn       3.31014000       3.10703000       7.53810000      -1.00684262      -1.16801238       0.02826672
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.6155651 magmom=11.9976971 free_energy=-97.6155651 stress="0.032970702913904366 -0.0021008195640249356 0.0014266447907963383 -0.0021008195640249356 0.01479117920730054 0.0072433362335579034 0.0014266447907963383 0.0072433362335579034 0.021306474097066045" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.12986000       4.37946000       4.51785000       0.25671822       1.41880211      -1.10739286
Cr       2.09532000       1.38527000       4.53707000       0.79993297       1.08402929      -1.35392463
Cr       4.15875000       0.06129000       5.95267000       1.98318280      -0.76643734       1.58025551
Cr       0.07952000       2.96508000       5.94897000      -1.30280143       1.40216751       1.51062100
O        2.23463000      -0.12390000       3.13809000       0.21589094       0.59449777       0.07879364
O        0.00503000       1.69519000       1.52178000      -0.84452190      -0.72150247      -0.58522969
O        4.08745000       1.37563000       4.62931000      -0.06983328       0.29990140      -2.24151417
O        2.00043000       3.02497000       3.07343000       0.22295532      -0.47517926       0.69852972
O        2.18946000      -0.08886000       5.87880000      -0.50042863       0.04550033      -0.06901860
O        0.19497000       1.77118000       4.46111000      -1.13670793      -1.65180013       0.04814132
O        0.04466000       4.41265000       4.42667000       0.76189538      -0.41259352       1.04628962
O        2.12015000       2.96385000       5.88619000      -0.78665954      -0.19827034      -0.28888031
Zn       0.96322000      -0.02146000       1.47099000       0.68317906       0.09282879       0.64848080
Zn       3.25069000       3.16910000       7.53033000      -0.28280198      -0.71194415       0.03484866
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.79788172 magmom=11.999022 free_energy=-97.79788172 stress="-0.01564503957590142 -0.009482805786052324 0.0032896999878629114 -0.009482805786052324 0.018522640128890343 -0.012036947281361805 0.0032896999878629114 -0.012036947281361805 0.024412019650162157" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.12163000       4.40534000       4.39714000       0.44697955       1.92388292       2.15612296
Cr       2.09652000       1.40140000       4.50858000      -0.48379692       1.04108925      -0.02863447
Cr       4.23343000      -0.00598000       6.00557000      -1.06416521      -0.20162693       0.35462393
Cr       0.07277000       3.05724000       0.07556000      -1.40509596      -1.73993874      -1.73099559
O        2.23794000      -0.02099000       3.16443000      -0.27211528      -0.23667580      -1.00581491
O        4.14865000      -1.38098000       4.52079000       0.26027091      -0.27352447      -0.22023780
O        4.05709000       1.30228000       4.45113000       0.96217824       1.54561112       1.52685290
O        1.91120000       3.07489000       3.08763000       1.31001092      -1.60381167      -0.70664234
O        2.22188000      -0.07154000       5.82863000      -0.12495251       0.06433373       0.40193281
O        0.13708000       1.60651000       4.48220000       0.14561802       1.12561957       0.27766285
O        0.16102000       4.38674000       4.59574000      -1.04110524       0.12097452      -0.97861045
O        1.96292000       3.00628000       5.86743000       1.70229533      -0.50739014       0.00415016
Zn       1.04667000      -0.04709000       1.46093000       0.15800703       0.24757596       0.24712939
Zn       3.18702000       3.17333000       7.52390000      -0.59412887      -1.50611933      -0.29753945
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.24556292 magmom=11.9974472 free_energy=-98.24556292 stress="0.01646773383001046 -0.004365317037585872 0.001947069442595127 -0.004365317037585872 0.03500449588510186 0.00651227345633728 0.001947069442595127 0.00651227345633728 0.030460497304992257" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.12947000      -1.48608000       4.40867000      -0.48873758      -1.09702884       1.00651703
Cr       2.08666000       1.46312000       4.48392000       0.97966436       0.57105491       0.43514503
Cr       0.00968000       2.93224000       3.06414000      -0.58285004       1.03482823      -1.20538330
Cr       0.00939000       3.05281000       0.08166000       0.65997009      -0.62912868      -1.05044977
O        2.22568000       0.02329000       3.09549000       0.03664815      -0.22100274       0.15781696
O        4.08833000      -1.42504000       4.48267000       0.84397239       0.54056484       0.18953504
O        4.14840000       1.40653000       4.50478000      -0.27095469      -0.82248615       0.50561812
O        2.00329000       2.90411000       3.09038000      -0.10354414       0.70756639       0.37702706
O        2.24533000      -0.02599000       5.80848000      -0.19048435      -0.12592451       0.36585934
O        0.12178000       1.66844000       4.54097000      -0.64311051      -0.65944739       0.21729508
O        0.12846000       4.33534000       4.56375000      -0.38123159       0.53213636      -0.74029015
O        2.03261000       2.96752000       5.81601000       0.02645591       0.44862485       0.39603353
Zn       1.11381000      -0.05244000       1.46558000      -0.33042650       0.50273098      -0.20077692
Zn       3.12098000       3.10978000       7.50398000       0.44462851      -0.78248824      -0.45394706
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.07576457 magmom=11.9973027 free_energy=-98.07576457 stress="0.045322598368550605 -0.00014718852899142242 -0.0012243692577541823 -0.00014718852899142242 0.01748509881264646 0.006083729517369326 -0.0012243692577541823 0.006083729517369326 0.000593538220227661" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.11553000      -1.43927000       4.49101000      -0.13015150      -1.26288612      -0.68743051
Cr       2.12988000       1.55060000       4.49797000       0.57910116      -1.58887787       0.80988455
Cr       4.22347000      -0.06549000       6.05066000       0.53912478       0.52003863      -0.83898281
Cr       4.22108000       0.00858000       3.00750000       0.75104984       0.84087351       0.49157402
O        2.25580000       0.01368000       3.11811000      -0.41811197       0.23663437       0.21740411
O        4.14563000      -1.32977000       4.47841000       0.17724572      -0.73237203       0.15999007
O        4.17315000       1.34651000       4.65792000       0.01789028       0.30330243      -1.55475936
O        2.05201000       2.88444000       3.17904000      -0.36652897       1.66303692      -0.95162588
O        2.25545000      -0.00030000       5.81627000      -0.71695266       0.05929169       0.56897623
O        0.05780000       1.67689000       4.59636000       0.13286452      -1.09990479      -0.65692501
O        0.05013000       4.33738000       4.40311000       0.45204673       0.53229439       1.35356234
O        2.08437000       3.01409000       5.79628000      -0.89751266       0.56045169       0.51313042
Zn       1.15865000      -0.03175000       1.46175000      -0.80507801       0.10308036       0.21822880
Zn       3.07609000       2.99771000       7.46311000       0.68501275      -0.13496319       0.35697302
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.77876878 magmom=11.9988274 free_energy=-97.77876878 stress="0.0278590591327645 0.006060493196531357 0.002622545832619854 0.006060493196531357 0.022035869180497283 -0.001526190750916742 0.002622545832619854 -0.001526190750916742 0.006202199115250003" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.08906000      -1.45460000       4.55440000       0.49373284       1.18265253      -1.33131682
Cr       2.22034000       1.58072000       4.55715000      -1.95651910      -0.45570603      -0.86097903
Cr       4.22116000      -0.01588000       5.98296000       0.77611452      -0.42884688       1.04375553
Cr       4.22730000      -0.01721000       8.93619000      -0.67856866      -0.11386349       0.92237474
O        2.26713000       0.04448000       3.24844000      -0.69719565       0.22305166      -1.10792118
O        4.22610000      -1.29640000       4.49847000      -0.46816716      -1.06938161      -0.04846066
O        4.15341000       1.28189000       4.52773000       0.68696854       1.68221026      -0.37304235
O        1.99226000       3.13969000       3.19479000       0.41968345      -1.47930416      -0.61376561
O        2.19261000       0.02332000       5.87351000       0.64146149       0.37572281      -0.10837663
O        0.03975000       1.55431000       4.54187000       0.69330083       0.79190258      -0.54699029
O        0.07625000       4.37524000       4.45030000      -0.31879576      -0.26566748       0.33111601
O        1.93868000       3.14460000       5.83512000       0.91051113      -1.57075283       0.84555003
Zn       1.16518000       0.00465000       1.47327000      -0.81009962      -0.03924738       1.11035207
Zn       3.06161000       2.85128000       7.43039000       0.30757314       1.16723003       0.73770419
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.58019823 magmom=11.9989118 free_energy=-97.58019823 stress="0.0054081091045215185 0.00827137466491235 -0.004659249213281243 0.00827137466491235 0.03658356063811064 -0.002634624457253846 -0.004659249213281243 -0.002634624457253846 0.03129991638185312" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.08211000      -1.42322000       4.54940000       0.55941713      -0.03404569       0.11595942
Cr       2.21811000       1.57554000       4.57301000      -1.41451250       0.69724786      -1.52944095
Cr       0.03813000       3.02046000       2.94980000       0.18460500      -0.06141820       0.28944063
Cr       4.19653000      -0.05613000       8.92538000      -0.28103350      -0.17380263       1.11646450
O        2.18467000       0.10951000       3.23361000       0.36311705      -0.75884481      -0.64805380
O        4.17000000      -1.38284000       4.52166000      -0.75261723       0.78457711      -0.35470903
O        4.19230000       1.47719000       4.29739000      -0.25723339      -0.83926131       1.51223366
O        1.96565000       3.18736000       3.13088000       1.09313256      -0.97361063      -0.01188155
O        2.27227000       0.11029000       5.87544000       0.05314450      -0.41345438       0.32804128
O        0.17347000       1.61574000       4.37690000      -0.51943699       0.10310801       0.76433364
O        0.10793000       4.32916000       4.59215000      -0.33561232       0.39388435      -1.44525305
O        1.90147000       3.03223000       5.94385000       1.16678022      -0.01208427      -0.91050588
Zn       1.12731000       0.04530000       1.54480000      -0.13731890      -0.16124565      -0.10429869
Zn       3.06619000       2.73822000       7.43510000       0.27756836       1.44895025       0.87766981
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.11820747 magmom=12.0020644 free_energy=-97.11820747 stress="-0.026398695500175907 0.007989295633092289 -0.006347709283712949 0.007989295633092289 0.0105744592700026 -0.002737980808763528 -0.006347709283712949 -0.002737980808763528 0.00829639698734518" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.10010000      -1.38405000       4.53740000      -0.80864033      -1.27877460       0.65748732
Cr       2.13035000       1.58802000       4.49295000       1.57026625      -0.80137221      -0.75666045
Cr       0.12026000       3.05170000       2.93434000      -0.91496788       0.78873657      -0.52253422
Cr       4.15599000      -0.09096000       2.97796000       1.68961226       1.57049795      -0.95589903
O        2.19450000       0.04225000       3.14405000      -0.03123166       0.00309682       0.18388775
O        3.97796000      -1.30145000       4.49374000       2.52211083      -0.79725101      -0.00236783
O        4.15623000       1.50427000       4.33079000       0.25306532      -1.05408128       0.72432640
O        2.09321000       3.03329000       3.09323000      -0.07508724       0.66333802       0.31155472
O        2.39993000       0.14627000       5.85872000      -1.78229214      -0.58601195       0.46126833
O        0.23613000       1.76554000       4.34917000      -1.80915729      -1.79818448       1.03503970
O        0.13105000       4.27719000       4.50684000       0.16555217       0.70697155      -0.10681588
O        2.03399000       2.88611000       5.86178000      -0.52959387       1.84579507       0.58661143
Zn       1.06650000       0.08355000       1.62173000      -0.51946639      -0.18602607      -1.35044514
Zn       3.08697000       2.69238000       7.48723000       0.26982995       0.92326561      -0.26545311
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.40958138 magmom=11.9991817 free_energy=-97.40958138 stress="0.028294386350091974 0.01272848984640483 -0.0023074558709725995 0.01272848984640483 -0.0010279553631094903 0.011592773773421923 -0.0023074558709725995 0.011592773773421923 0.002785125685938358" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.10574000      -1.41158000       4.56197000       1.47657335      -0.47113995      -0.09824639
Cr       2.10235000       1.55958000       4.38797000       0.06774604      -1.58442338       2.49505373
Cr       0.13357000       3.09626000       2.91162000      -1.71565826      -2.22438445       1.17871001
Cr       4.21492000      -0.04073000       8.96951000       1.13019545       0.38379282      -1.01912793
O        2.25258000      -0.04496000       3.12657000      -0.70521144       0.81665034      -0.22880043
O        4.14907000      -1.28787000       4.46430000       0.09512085      -0.39788694       0.50740210
O        4.12568000       1.31436000       4.50877000       0.54412640       1.94823907      -1.46294520
O        2.16759000       2.99452000       3.15060000      -0.89158827       0.88964623      -0.75037325
O        2.25177000       0.06677000       5.86836000      -0.19970512       0.24956367       0.04395941
O        0.04980000       1.66687000       4.49844000       0.73172430      -0.35678223      -0.80486001
O        0.20298000       4.33063000       4.37455000      -0.84998902       0.48906207       1.19887035
O        2.05714000       3.02743000       5.77442000      -0.28276723      -0.44491431       0.96930274
Zn       0.97948000       0.11077000       1.63286000       0.39895088      -0.91620438      -0.96529275
Zn       3.12609000       2.70421000       7.52982000       0.20048208       1.61878143      -1.06365237
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.75503357 magmom=11.9992969 free_energy=-97.75503357 stress="0.041907820379050185 0.014485411607374267 -0.0013921210939192854 0.014485411607374267 0.006314252142156836 -0.007669506127148701 -0.0013921210939192854 -0.007669506127148701 0.025902731328882964" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.17133000      -1.45819000       4.57617000       0.32088770       0.19372531      -1.71208355
Cr       2.09276000       1.46108000       4.41452000      -0.16106448       0.76703640       1.23349775
Cr       0.04692000       3.04535000       2.94765000      -0.57322588      -0.13286066       0.88000874
Cr       0.08270000       3.01915000       5.91222000      -1.47850771      -0.30525748       1.02201130
O        2.24606000       0.01114000       3.13544000       0.14737977      -0.21813863      -0.39660360
O        0.07151000       1.74785000       1.50065000      -1.49167713       0.11728143      -0.25818610
O        4.16298000       1.37657000       4.48032000      -0.39327780       0.19904977      -0.24753059
O        2.02690000       3.05880000       3.15374000       0.29535327      -0.62734965      -0.21406288
O        2.09806000       0.00894000       5.83255000       1.20780445       0.59289672       0.38049313
O        0.02432000       1.55921000       4.53511000       0.95127642       0.89088760      -0.83904422
O        0.19133000       4.38700000       4.43323000      -0.36457369      -0.59387377       0.21758531
O        2.00999000       3.09039000       5.83826000       0.93686080      -1.31365213       0.37084606
Zn       0.92252000       0.08088000       1.59291000       1.09105055      -1.04065294      -0.35783302
Zn       3.16738000       2.79778000       7.52101000      -0.48828628       1.47090803      -0.07909832
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.88265362 magmom=11.9976458 free_energy=-97.88265362 stress="0.009587008567339095 1.9868477411750788e-05 -0.0025879170287291214 1.9868477411750788e-05 0.014405686283498165 -0.0019118961981048528 -0.0025879170287291214 -0.0019118961981048528 0.018023131435772353" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.23176000      -1.49034000       4.50678000      -1.63964792      -0.44428819      -0.71465118
Cr       2.08590000       1.41838000       4.49858000       1.03340090       1.94347727      -0.83202943
Cr       4.19526000      -0.00239000       6.02081000       0.78272566       1.34730529      -0.43500355
Cr       0.10018000       3.04724000       5.92118000      -1.32542413      -0.33242863       1.72894152
O        2.26482000       0.04199000       3.12365000      -0.35576476      -0.78678500      -0.63528363
O        4.16590000      -1.18674000       4.48884000       0.53451903      -1.92224766      -0.20945725
O        4.10099000       1.43376000       4.40155000       0.12285973      -0.63876571       0.67419489
O        1.92701000       3.01234000       3.14347000       1.38125203      -0.04014402      -0.22056199
O        2.18953000       0.02151000       5.81895000      -0.06140922      -0.66781328       1.10228565
O        0.17419000       1.64494000       4.44791000      -1.59678873      -0.71550666       0.53030333
O        0.15068000       4.32403000       4.52061000       0.02834886       1.18459957      -0.79090331
O        2.06953000       2.95054000       5.89506000       0.31132307       0.42476417      -0.65977378
Zn       0.93041000       0.01366000       1.54258000       0.81578646       0.47241798      -0.03139197
Zn       3.18257000       2.94199000       7.50953000      -0.03118099       0.17541487       0.49333071
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.24069436 magmom=11.9993575 free_energy=-98.24069436 stress="0.009416290978248682 -0.0018488263475726783 0.00015690959831536695 -0.0018488263475726783 0.028013106374994736 -0.004310169309892854 0.00015690959831536695 -0.004310169309892854 0.03441493006087435" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.19007000      -1.53648000       4.41056000      -1.08939432       0.14197656       0.98850158
Cr       2.12040000       1.47139000       4.52415000      -0.52650388      -0.55827990      -0.98128589
Cr       4.17963000       0.01733000       6.05530000       1.35635948      -0.26034124      -0.98423945
Cr       0.03923000       3.05048000       6.01100000      -0.05062450      -1.04740659      -0.82799888
O        2.24669000      -0.04816000       3.07853000      -0.12584046       0.36180227       0.26718856
O        4.10489000      -1.39410000       4.46254000       1.03652268       0.53371515       0.17493155
O        4.05968000       1.33101000       4.45781000       1.11033444       0.45374914       0.74102318
O        2.03535000       2.96495000       3.13165000      -0.25840767      -0.05846537      -0.28388124
O        2.27425000      -0.04295000       5.90527000      -1.26592906       0.03135258      -0.45681453
O        0.11103000       1.66905000       4.46427000      -0.02610846      -0.22722851       0.73317153
O        0.14198000       4.38100000       4.49582000      -0.08477083       0.12791687       0.12511308
O        2.11960000       2.92122000       5.80283000      -0.61024307       0.97485859       0.75750119
Zn       0.97677000      -0.02235000       1.49992000       0.50479091      -0.02540535      -0.01704351
Zn       3.19039000       3.06692000       7.51964000       0.02981473      -0.44824420      -0.23616717
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.0682663 magmom=11.9986933 free_energy=-98.0682663 stress="0.034963831847720346 -0.007738820701183958 0.0029651348099361805 -0.007738820701183958 0.015318033094095192 0.00975197928690185 0.0029651348099361805 0.00975197928690185 0.019703981277817435" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.09477000       4.42800000       4.37852000       1.03634417       1.04923949       1.96007936
Cr       2.13600000       1.50370000       4.49923000      -0.35418822      -1.07087795       0.72744307
Cr       4.23001000       0.01746000       6.03968000      -0.40010585      -1.55132051       0.12844823
Cr       4.21642000       0.00175000       3.06212000       1.01350916       0.01310429      -0.65634126
O        2.23596000      -0.07459000       3.13039000      -0.32320021       0.93063096      -0.29585298
O        4.16787000      -1.45158000       4.46878000      -0.41520765       0.79908327       0.32666297
O        4.16165000       1.26865000       4.60746000      -0.25406863       1.16687467      -1.09510787
O        2.07731000       2.92441000       3.12764000      -0.65975356       0.01166261      -0.46941568
O        2.21270000      -0.08685000       5.85831000       0.18683064       0.50091923      -0.45649103
O        0.07030000       1.70629000       4.59136000       0.72161964      -0.21736194      -0.81933258
O        0.13076000       4.40094000       4.47297000      -0.82194553      -0.07109095       0.22133015
O        2.01592000       3.03883000       5.78560000       0.21733784      -0.55541783       0.95227349
Zn       1.04871000      -0.05544000       1.46154000       0.25092074       0.03905456       0.15259582
Zn       3.19663000       3.15301000       7.51682000      -0.19809255      -1.04449989      -0.67629169
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.7180489 magmom=12.0006845 free_energy=-97.7180489 stress="0.020464854245362863 -0.005281839018331531 0.0018409411307769847 -0.005281839018331531 0.008906778219541476 0.004189452849866476 0.0018409411307769847 0.004189452849866476 0.005031124805687841" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.03136000       4.46191000       4.47416000       0.31335322       0.16252992      -0.19897502
Cr       2.13337000       1.48133000       4.50692000       0.71578376       1.20080176       0.26448835
Cr       0.02263000       2.93560000       3.01420000      -0.93996591       1.25688521      -0.15355936
Cr       4.20351000      -0.05705000       3.06990000       0.27975747       2.22481646      -0.31963794
O        2.20530000       0.05630000       3.19229000      -0.32633229      -1.01743088      -1.21060005
O        4.13445000      -1.31216000       4.52705000      -0.01556984      -2.03632453      -0.15444205
O        4.19983000       1.35652000       4.59411000      -0.61490475      -0.14901053      -0.61677711
O        1.95820000       2.90813000       3.11987000       1.14754714       0.91000012       0.04071990
O        2.19481000      -0.02850000       5.69563000      -0.12419234      -0.16487343       2.40468519
O        0.18887000       1.72187000       4.57609000      -1.32078020      -1.62768769      -0.47977135
O        0.01783000       4.33701000       4.47715000       0.13199361       0.36063389       0.27866607
O        1.91419000       3.08493000       5.92015000       1.24340105      -0.53451917      -0.23420454
Zn       1.15391000      -0.09107000       1.42288000      -0.26264956       0.67319170       0.28775681
Zn       3.19187000       3.19204000       7.47412000      -0.22744138      -1.25901283       0.09165110
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.45496165 magmom=11.998203 free_energy=-97.45496165 stress="0.004123270539736989 -0.013062875183854388 0.004021145151140131 -0.013062875183854388 0.03932274035339613 -0.008512855232645772 0.004021145151140131 -0.008512855232645772 0.014208874405265571" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.97344000       4.53077000       4.61268000       0.65314580      -0.64571610      -2.02267502
Cr       2.15825000       1.50672000       4.52934000      -0.79214215       1.07547904      -0.83113584
Cr       0.01087000       2.89266000       2.97373000      -0.11140095       1.31618080       0.64391720
Cr       4.21374000      -0.01403000       3.05525000      -1.04430769      -0.67154449      -0.57468026
O        2.15208000       0.06670000       3.12361000       0.53978002      -0.80204989       0.83705203
O        4.04525000      -1.41414000       4.54748000       0.20662620      -0.00984300      -0.55674899
O        4.09095000       1.40809000       4.41911000       0.99624077      -0.52754002       0.85654317
O        1.94813000       3.07436000       3.17749000       0.59242804      -0.32253771       0.10201344
O        2.20341000       0.03488000       5.85749000       0.99120875      -0.11150892      -1.09275190
O        0.16857000       1.51962000       4.44305000       0.21396015       1.78908968       0.75459391
O        4.18455000       1.28057000       7.53087000       0.67268174       0.46112416      -0.15309830
O        1.95927000       3.02626000       5.98140000      -0.39611746      -0.16509863      -1.27882718
Zn       1.27650000      -0.10176000       1.39572000      -2.19044339       0.40837578       2.09425099
Zn       3.17041000       3.15956000       7.42206000      -0.33165986      -1.79441069       1.22154676
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.0860893 magmom=12.0004691 free_energy=-97.0860893 stress="-0.009057868877623308 -0.0016461314662568817 -0.0032350280628935767 -0.0016461314662568817 0.02126324358858102 -0.006473921423732212 -0.0032350280628935767 -0.006473921423732212 0.0030624277849904324" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.96090000       4.56797000       4.64405000       1.89347593      -0.54035708      -1.63393154
Cr       2.15106000       1.60107000       4.49675000      -0.02480823      -1.35525989      -1.13212148
Cr       0.00167000       2.92687000       2.96330000       1.77210552       0.67904584      -0.30491346
Cr       4.16628000       0.00481000       3.00363000      -0.11445524      -2.46974194      -0.00117288
O        2.20940000      -0.07572000       3.21200000      -0.74891468       1.17181809      -0.51140588
O        3.98580000      -1.49982000       4.48786000       1.46824233       0.89516611       0.40453691
O        4.10426000       1.31773000       4.37915000       1.17492824       0.98947563       1.31349974
O        2.01555000       3.19102000       3.26683000      -0.23108607      -1.61908074      -1.81062866
O        2.38339000       0.07541000       5.86912000      -2.51042191       0.12965177       0.40015102
O        0.14795000       1.62187000       4.41602000      -0.75213909      -0.41480318       0.62196032
O        0.01864000       4.29602000       4.56807000      -0.89077841       1.25741345      -0.81302914
O        1.93245000       2.94722000       5.79824000       0.38726453       1.03813246       2.27898725
Zn       1.30710000      -0.08707000       1.46712000      -1.62979859       0.30486824       0.56276754
Zn       3.13083000       3.02750000       7.42175000       0.20638568      -0.06632875       0.62530026
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.76643189 magmom=11.9993873 free_energy=-97.76643189 stress="0.033431232059331274 0.00665937668262348 -0.00470127047306369 0.00665937668262348 0.01706820144856779 0.01057868993965038 -0.00470127047306369 0.01057868993965038 0.004250987850889504" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.05519000      -1.43494000       4.57259000       0.39958396      -0.51614171       0.31922846
Cr       2.13519000       1.63229000       4.42785000       0.39313490      -1.60960185       1.82411056
Cr       0.05673000       3.00243000       2.94667000      -1.08874489       0.60694029       0.26327486
Cr       4.11660000      -0.08106000       2.96146000       2.02392997       1.47384775       1.02910184
O        2.19235000      -0.01911000       3.25886000      -0.32895542       0.82591435      -1.04027642
O        4.14361000      -1.37235000       4.50495000      -0.12966064      -0.46147145      -0.04827655
O        0.03513000       4.32436000       1.52698000      -1.00189297       0.73201828      -0.98089941
O        2.02214000       3.04220000       3.11733000       0.26629109       0.53828204       0.02451285
O        2.27520000       0.11709000       5.82017000      -0.45703695      -0.31606269       0.60131332
O        0.06281000       1.73448000       4.47271000       0.04189092      -1.54206210      -0.57175020
O        0.03894000       4.43394000       4.49375000       0.69836872      -1.29185726       0.09540481
O        1.92811000       3.01429000       5.86423000       0.20287292       0.17300093      -0.36356668
Zn       1.24154000      -0.05766000       1.57772000      -0.96856164       0.20695310      -0.98213781
Zn       3.09536000       2.88881000       7.45584000      -0.05121997       1.18024030      -0.17003961
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.95438446 magmom=11.9987315 free_energy=-97.95438446 stress="0.04250193429111358 0.0031746970052903673 -0.00537537452999389 0.0031746970052903673 0.025724323320496675 0.0010758656490314454 -0.00537537452999389 0.0010758656490314454 0.008020726724612558" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.14208000      -1.45517000       4.53092000      -0.27502331       0.36320168      -0.02606551
Cr       2.13525000       1.57630000       4.45962000      -0.56892655      -0.15230529       1.16931097
Cr       0.05246000       3.07735000       2.94386000      -1.08950544      -0.98403536       0.70173885
Cr       4.17769000      -0.08540000       2.96963000       1.12828212       1.67171115      -0.29901337
O        2.19332000       0.12443000       3.18853000       0.59432040      -1.21061937      -0.13201671
O        4.21262000      -1.28753000       4.51199000      -0.75330207      -0.83207189      -0.10560103
O        4.21374000       1.40299000       4.51052000      -0.80646617       0.04163052      -0.59053675
O        2.01470000       2.98414000       3.07436000       0.36329496       0.72802887       0.68628621
O        2.13239000       0.08197000       5.83650000       1.01617244      -0.11177374       0.03587407
O        0.03279000       1.64390000       4.46165000       0.36841689      -0.14022757      -0.19146370
O        0.15910000       4.33850000       4.44943000      -0.70771819       0.45031261       0.38241875
O        1.95034000       3.08780000       5.84426000       0.51413742      -0.85429641      -0.06454590
Zn       1.15115000      -0.02693000       1.61009000      -0.62221923       0.36109188      -1.13140360
Zn       3.07852000       2.83835000       7.47113000       0.83853673       0.66935291      -0.43498228
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.11087559 magmom=11.999515 free_energy=-98.11087559 stress="0.004403496111731554 0.004199501592178021 -0.0023748627714340943 0.004199501592178021 0.02489800424130618 -0.007880292163853799 -0.0023748627714340943 -0.007880292163853799 0.022225484236700208" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.18564000      -1.45468000       4.50558000      -0.74667618      -0.31659364      -0.56947624
Cr       2.10119000       1.50977000       4.53655000      -0.58348397      -0.00863566      -1.56094287
Cr       4.23582000       0.08360000       5.97188000       0.34220261      -1.32743076       0.03530833
Cr       0.05125000       2.99403000       5.96161000      -0.81904926      -0.04917043       0.03203963
O        2.31283000       0.05188000       3.14416000      -0.98771737      -0.36565714      -0.49100642
O        4.12365000      -1.30295000       4.48802000       1.12688003      -0.27823037       0.12626370
O        4.02829000       1.42842000       4.42807000       1.95522805       0.01444879       0.58090302
O        2.01864000       3.04693000       3.18739000       0.19927702      -0.32832101      -1.13513917
O        2.21663000       0.01556000       5.83198000      -0.11953273       0.16452116       1.01822083
O        0.10269000       1.59405000       4.44201000      -0.37516936       0.30390025       0.24400691
O        0.17323000       4.29778000       4.47584000      -0.78281284       1.34866751       0.18433226
O        2.03345000       3.01194000       5.78055000       0.31667013       0.04670817       1.41560263
Zn       1.04936000       0.01374000       1.57908000       0.02420310       0.02259755      -0.30388159
Zn       3.10293000       2.83898000       7.46572000       0.44998076       0.77319556       0.42376898
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.00937291 magmom=11.9997988 free_energy=-98.00937291 stress="0.011646321796084469 0.011121881950257453 -0.005003241469094342 0.011121881950257453 0.028022787873150823 0.001151545538767607 -0.005003241469094342 0.001151545538767607 0.03843729159476199" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.18759000      -1.47430000       4.45346000      -0.36880998      -0.55235487       0.51599491
Cr       2.05458000       1.44807000       4.52980000       1.84256715       0.25835460      -0.95631044
Cr       4.20826000       0.01073000       6.01211000       1.49874981       0.48334145      -0.17070742
Cr       0.11117000       3.08061000       5.96020000      -1.38811890      -1.02755492       0.91438679
O        2.29702000      -0.09781000       3.06938000      -0.47594687       1.17548537       0.34299458
O        4.16604000      -1.32349000       4.48341000       0.13893716       0.37794784       0.01254337
O        4.12009000       1.38539000       4.46080000      -0.02782942      -0.15868181       0.37987670
O        2.02308000       3.05010000       3.15709000      -0.11891826      -0.75434339      -0.16847632
O        2.30240000      -0.01926000       5.92045000      -1.55728588       0.03999833      -0.53299145
O        0.13984000       1.65889000       4.48184000      -0.76768432      -0.28650155       0.24419524
O        0.08984000       4.41944000       4.52923000       1.26727842      -0.86206234      -0.47757501
O        2.11332000       2.92683000       5.87775000      -0.73726019       0.73380432      -0.82736983
Zn       0.95119000       0.05349000       1.52749000       0.85803203      -0.65393300      -0.00381452
Zn       3.15162000       2.88810000       7.48385000      -0.16371075       1.22649997       0.72725340
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.91395361 magmom=11.9992776 free_energy=-97.91395361 stress="0.03677970957445143 0.0023998384510692267 0.002126023314645037 0.0023998384510692267 0.008223794997970301 0.005328920044868002 0.002126023314645037 0.005328920044868002 0.016370734636549256" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.16608000       4.46099000       4.40576000       0.43353589       0.19877485       1.15474976
Cr       2.10007000       1.39664000       4.45900000       0.21378603       0.82696220       1.22889639
Cr       0.01425000       2.93890000       3.05225000      -0.73615586       1.08279994      -0.22781451
Cr       0.08284000       3.11681000       6.01745000      -0.44982850      -1.41474002      -0.16047086
O        2.18741000      -0.05147000       3.11623000       0.36313477       0.55510647      -0.42940671
O        4.20993000      -1.23925000       4.49556000      -0.61853516      -1.21435808      -0.26307798
O        0.00235000       4.26641000       1.58205000      -0.96674733       1.48067600      -0.32770867
O        1.99560000       2.90869000       3.11711000       0.85465563       0.08427841      -0.03400271
O        2.18062000      -0.03021000       5.87027000       0.30558765      -0.18681886      -0.29663735
O        0.09267000       1.71687000       4.57337000      -0.03383359      -1.35885920      -0.17698427
O        0.23514000       4.37013000       4.50478000      -1.39455698       0.52658308      -0.25995738
O        2.03377000       2.96517000       5.81846000       1.02751451       0.11150315       0.26025684
Zn       0.88084000       0.06334000       1.46223000       1.06949447      -0.61501992       0.12994294
Zn       3.20727000       3.01566000       7.54276000      -0.06805152      -0.07688800      -0.59778550
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.32612952 magmom=11.9994296 free_energy=-97.32612952 stress="0.030145960752993157 -0.010568909026736935 0.0018933305483420024 -0.010568909026736935 -0.019317418940082938 0.0053775049130962834 0.0018933305483420024 0.0053775049130962834 0.010883871674081043" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.15427000       4.40858000       4.41419000      -0.52737094       1.15463849      -0.05476377
Cr       2.17141000       1.39859000       4.45977000      -1.19326756       1.39915898       1.91012678
Cr       0.03849000       2.92003000       3.07352000      -1.01816653       0.24131981      -0.57764001
Cr       0.02694000       3.06816000       0.07846000       0.38174376      -0.27251359      -1.59119848
O        2.16184000       0.07528000       3.13822000       0.64847668      -1.65670929      -1.46719334
O        4.11053000      -1.29594000       4.48192000       0.54597244      -0.71456121       0.19500168
O        4.16263000       1.32706000       4.63091000       0.16394205       0.07741195      -0.68383430
O        2.05916000       2.78880000       3.11395000      -0.04569468       1.47194734      -0.52401529
O        2.10279000      -0.07590000       5.71768000       0.71678184      -0.23072361       1.78977434
O        0.08844000       1.63050000       4.62422000       1.02272906       1.26696290      -0.52189629
O        0.20682000       4.30847000       4.43925000      -1.23326858       0.44068910       0.62500257
O        2.04678000       3.03896000       5.76411000       0.39971228      -0.81424269       1.56776477
Zn       0.86294000       0.03862000       1.39118000       1.29659693      -0.17711220       0.22675954
Zn       3.26130000       3.16148000       7.58541000      -1.15818676      -2.18626597      -0.89388821
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.54066455 magmom=11.9983282 free_energy=-97.54066455 stress="0.002217902879038191 -0.0012306594568927565 0.010077933625031711 -0.0012306594568927565 0.023784539778749468 -0.0039403842610358985 0.010077933625031711 -0.0039403842610358985 0.04057177915724584" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.10658000       4.41635000       4.44963000      -0.69785130       0.54265280      -0.05747213
Cr       2.18006000       1.47654000       4.56779000      -0.22202225      -0.18332829      -0.77723285
Cr       0.00506000       2.93231000       3.05638000      -0.26470753       0.58020914      -1.30800752
Cr       4.22976000      -0.01463000       3.04446000       0.55418432       0.85788619      -0.16102194
O        2.28774000      -0.04456000       2.99229000      -1.09079832      -0.18777234       1.08784491
O        4.05327000      -1.45181000       4.48016000       0.78000810       0.84049807       0.19386914
O        4.05770000       1.36226000       4.53382000       1.54757848      -0.90602776       0.09854570
O        2.07447000       2.92949000       3.11077000      -0.58011848       0.20263234       0.52707706
O        2.19502000      -0.14754000       5.80557000       0.12805622       0.84068504       0.37739927
O        0.27620000       1.73650000       4.56394000      -1.58860868      -1.54638763      -0.07487198
O        4.19942000       1.29047000       7.47265000       1.36204360       0.61524342       0.36811287
O        2.11888000       3.01179000       5.93434000      -0.68452620      -0.05634308      -0.44141634
Zn       0.92013000      -0.00583000       1.32412000       1.03073478      -0.40897721       0.74767149
Zn       3.27055000       3.22335000       7.58135000      -0.27397273      -1.19097067      -0.58049767
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.48933445 magmom=12.00084 free_energy=-97.48933445 stress="-0.0019951251119891514 -0.010306930213320962 0.0076575848759258104 -0.010306930213320962 0.015165510889721755 -0.008129199559469693 0.0076575848759258104 -0.008129199559469693 0.022189582221121374" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.03609000       4.46998000       4.49312000       0.78243311       0.78219695       0.88108394
Cr       2.17774000       1.54521000       4.63378000       0.27882952      -0.86509779      -1.81929145
Cr       4.20865000      -0.02242000       5.98252000       1.85960594      -0.25311131       0.53415749
Cr       4.21527000      -0.05685000       2.99138000       0.03257632      -0.17800550       0.43264537
O        2.27316000      -0.19982000       3.06302000      -1.14949327       1.24106771       0.13817028
O        4.09591000      -1.42980000       4.50551000       0.30570512      -0.32226438      -0.06644925
O        4.14457000       1.22398000       4.45153000      -0.03279558       1.51912100       0.54887335
O        1.96790000       3.09744000       3.21663000       0.70005687      -1.71838322      -0.99084283
O        2.31828000      -0.06707000       5.90515000      -1.55466648       0.46575054      -0.84176346
O        0.23301000       1.67099000       4.48417000      -0.61743164      -0.46882646       0.21894623
O        4.22744000       1.32798000       7.56250000       0.52512373       0.61352856      -0.48219019
O        2.04375000       2.96223000       5.97070000      -0.14444160       0.46480072      -0.31079300
Zn       1.02349000      -0.06497000       1.30271000      -0.21534880       0.09349132       1.57678931
Zn       3.25524000       3.20931000       7.55028000      -0.77015323      -1.37426815       0.18066421
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.85010313 magmom=11.9977796 free_energy=-97.85010313 stress="0.018424548733747197 -0.009577895133894593 0.0065550593509197215 -0.009577895133894593 0.013213521377829858 0.018161554901151136 0.0065550593509197215 0.018161554901151136 0.018360016653664556" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.02584000       4.54574000       4.55705000       1.55351299      -1.00509667      -0.29121609
Cr       2.18445000       1.56275000       4.58808000      -0.86000234      -0.55611234      -2.17871579
Cr       0.02518000       2.99658000       2.94701000       0.29935258      -0.40483951       1.06859831
Cr       4.19337000      -0.08536000       2.97349000      -0.56806075       0.43618365       0.49605122
O        2.11568000      -0.12269000       3.18690000       0.79581505       1.37234542      -0.93199694
O        4.15666000      -1.39322000       4.51877000      -0.31997696      -0.25682286      -0.25687014
O        4.19521000       1.28834000       4.46429000      -0.41384263       0.55071085      -0.10882924
O        1.97167000       3.00338000       3.21572000       0.87771879       0.23219331      -0.61585561
O        2.24787000       0.09660000       5.81573000       0.08221129      -0.87839102       0.96683460
O        0.10683000       1.60647000       4.46047000       0.42599797       0.91182111       0.15244835
O        0.13202000       4.39910000       4.57048000      -1.74850979      -0.28166716      -0.43599880
O        1.93026000       2.97924000       5.88340000       0.95232046       0.50158501       0.85069565
Zn       1.10604000      -0.11124000       1.36304000      -0.31730213       0.67987376       1.18432071
Zn       3.19909000       3.12012000       7.53033000      -0.75923454      -1.30178355       0.10053377
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.05087237 magmom=11.9998085 free_energy=-98.05087237 stress="0.038111153575260064 -0.00208778009026856 0.002421003258718878 -0.00208778009026856 0.020758940274258182 0.003481962423852141 0.002421003258718878 0.003481962423852141 0.009069869115144187" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.08256000      -1.42443000       4.59060000      -0.03960750      -0.60001811      -0.89123648
Cr       2.14585000       1.55021000       4.45170000      -0.40370917       0.50951206       1.65786549
Cr       0.09749000       2.99372000       2.96566000      -1.45041591       0.92379015      -0.07170897
Cr       4.15701000      -0.07617000       2.98825000       0.82435383       1.85592364       0.06580202
O        2.13998000       0.11930000       3.18669000       0.38645304      -1.63836460      -0.83226451
O        4.13504000      -1.34990000       4.49385000      -0.12960149      -0.42462461       0.15372407
O        4.12539000       1.39314000       4.48027000       0.46028812      -0.54872006      -0.04981788
O        2.07310000       2.95738000       3.13444000      -0.38686619       1.33873491       0.12819818
O        2.20806000       0.09685000       5.81873000       0.46164867      -0.44823385       0.65718883
O        0.09348000       1.72826000       4.47199000      -0.29091718      -1.42197504      -0.19208769
O        0.07182000       4.38100000       4.49825000       0.21014939      -0.20619263      -0.08028300
O        1.95243000       3.05515000       5.87554000       0.29130633      -0.20947472       0.06298401
Zn       1.15857000      -0.11675000       1.47275000      -0.56269506       0.74644405       0.06824454
Zn       3.11749000       2.98243000       7.51498000       0.62961312       0.12319882      -0.67660861
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.05517412 magmom=11.9990077 free_energy=-98.05517412 stress="0.012717157675054748 0.002676035678175838 -0.005231982299064141 0.002676035678175838 0.026054614221718148 -0.009931965716772491 -0.005231982299064141 -0.009931965716772491 0.012357911489254957" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.13274000      -1.43932000       4.57275000      -0.38175794      -0.01692786      -0.92817472
Cr       2.09243000       1.56079000       4.41286000       0.21837046      -0.04515578       1.77092495
Cr       0.07478000       3.02846000       2.98159000      -1.61650951      -0.42727122      -0.44288225
Cr       4.18147000       0.01682000       2.99794000       1.48491165      -0.29254761      -0.65108637
O        2.26477000       0.08568000       3.11244000      -0.97532621      -0.39142232       0.55469808
O        4.08244000      -1.32093000       4.48745000       1.16864959      -0.49338660       0.10054734
O        4.09975000       1.36533000       4.48707000       0.55473934       0.67665954      -0.10892371
O        2.04964000       3.11350000       3.14092000       0.12130414      -0.57689666      -0.20997995
O        2.27237000      -0.00760000       5.88662000      -0.45915685       0.83025061      -0.07477749
O        0.07629000       1.66967000       4.46778000       0.22178436      -0.43160765       0.03776422
O        0.06870000       4.31222000       4.43356000       0.17655544       1.14050119       0.84897360
O        1.99825000       3.08530000       5.83693000      -0.20332948      -0.91590236       0.21445569
Zn       1.17086000      -0.08448000       1.56642000      -0.98418152       0.27501735      -0.96512874
Zn       3.07875000       2.87110000       7.47218000       0.67394652       0.66868938      -0.14641065
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.93795466 magmom=12.0007326 free_energy=-97.93795466 stress="0.002644450096821685 0.004402822097402559 -0.007234422260020536 0.004402822097402559 0.02959745611961435 -0.006125593859370839 -0.007234422260020536 -0.006125593859370839 0.020925075378555917" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.17600000      -1.46188000       4.50443000       0.09257683       0.09838532       0.08965804
Cr       2.05269000       1.56800000       4.48515000       1.15537727      -1.56932934      -0.75654133
Cr       4.19005000       0.05353000       5.97800000       1.52499501      -0.68704957       0.38029322
Cr       0.04909000       3.09762000       5.97227000      -1.01170040      -1.92861950       0.62436370
O        2.29245000      -0.04194000       3.17384000      -0.25598810       1.16113422      -0.29417581
O        4.19091000      -1.33008000       4.50195000       0.11906926       0.07999924      -0.03273603
O        4.15366000       1.39781000       4.47566000      -0.22546759       0.39128009       0.16265793
O        1.97312000       3.13642000       3.16047000       0.45059596      -1.34004888      -0.98987532
O        2.27664000       0.01178000       5.88681000      -1.16224499       0.35952860      -0.01078662
O        0.12648000       1.56734000       4.46433000      -0.89627689       0.83008005       0.00416971
O        0.13644000       4.38231000       4.50586000      -0.24488981       0.17102467      -0.28600797
O        1.99012000       2.97573000       5.78257000       0.66156478       0.76329522       1.05165151
Zn       1.12779000      -0.02914000       1.61539000      -0.33713123       0.27015501      -0.66169155
Zn       3.07694000       2.79365000       7.41540000       0.12951990       1.40016486       0.71902051
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.56297858 magmom=11.9991306 free_energy=-97.56297858 stress="0.02832331385371318 0.008383246463360203 -0.010393527975514447 0.008383246463360203 0.017459253522269347 0.016929422579176363 -0.010393527975514447 0.016929422579176363 0.016819926523796148" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.23127000      -1.49178000       4.40816000      -0.61504165      -0.79891788       0.79055534
Cr       2.06421000       1.48930000       4.53898000       0.28835685       0.81182276      -1.74534438
Cr       4.11828000       0.03533000       5.99470000       2.24448152       0.18250679       0.68036472
Cr       0.12805000       3.08580000       5.98418000      -1.61529135      -0.54998371       0.74717018
O        2.28991000       0.02404000       3.24723000       0.00500370       0.02288286      -1.73662219
O        0.05466000       1.72682000       1.52464000      -1.39895783      -0.10626494      -0.41402407
O        4.15637000       1.44150000       4.49154000      -0.19374898      -0.31253258       0.39692456
O        1.95072000       2.89983000       3.06382000       0.41544416       1.04820277       0.52977237
O        2.12665000       0.10363000       5.84166000       0.61075637      -1.41275275       0.97892134
O        0.08402000       1.65884000       4.46236000      -0.61753002       0.08214871       0.42225721
O        0.22215000       4.43831000       4.56915000      -0.31197020      -0.59965771      -1.00662445
O        2.05103000       2.96321000       5.83664000       0.27769838       0.91155925      -0.72730401
Zn       1.04878000       0.05560000       1.63242000       0.37962730      -0.34442731      -0.28440808
Zn       3.08845000       2.78018000       7.38886000       0.53117175       1.06541373       1.36836148
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.2071086 magmom=12.0053856 free_energy=-97.2071086 stress="0.025556593498134262 0.004167906573662069 -0.010992518503488079 0.004167906573662069 0.0024893208140863666 0.012746005125079904 -0.010992518503488079 0.012746005125079904 0.002893611684138239" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.24815000      -1.56560000       4.32765000      -1.72443281       1.10005643       0.68685108
Cr       2.10017000       1.41759000       4.49893000      -0.51250736       1.12662317       0.33167313
Cr       4.18321000       0.01445000       6.05699000      -0.28224145       0.48120435      -0.53170837
Cr       0.12173000       3.04111000       6.04221000      -0.55077695       1.87599835      -1.10465614
O        2.30074000       0.10305000       3.06667000      -0.22218413      -1.05655059       0.39419545
O        4.11623000      -1.19071000       4.49241000       1.18120269      -1.82623453       0.28574494
O        4.09025000       1.38420000       4.58268000       0.61065060       0.50266913      -0.28930635
O        1.99850000       2.80645000       3.08045000       0.37314555       1.17726578      -0.30120724
O        2.09519000      -0.00360000       5.88264000       0.71287575       0.03436032      -0.23568442
O        4.19763000      -1.18088000       7.54486000       0.90387191      -2.61792792       0.23002320
O        0.28362000       4.32952000       4.45663000      -1.25310698       1.02081115       0.27430646
O        2.13270000       3.11936000       5.75635000      -0.12806158      -1.53610875       0.78355476
Zn       0.96475000       0.14628000       1.63133000       0.30304552      -0.84448808      -0.78124078
Zn       3.13281000       2.83131000       7.43196000       0.58851925       0.56232118       0.25745429
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.49742148 magmom=11.9982257 free_energy=-97.49742148 stress="0.019208473211045372 0.015321346549010887 -0.002269698916330611 0.015321346549010887 0.012703199482362587 -0.014195599944932115 -0.002269698916330611 -0.014195599944932115 0.03672773227125098" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.16465000       4.41350000       4.30607000      -0.15904365       1.92632400       2.15434682
Cr       2.11965000       1.41033000       4.46112000      -0.29835462       0.18035423       1.25099027
Cr       0.00267000       2.99280000       3.09297000      -1.39625522      -1.38252440      -1.61853685
Cr       0.07089000       3.07445000       6.04311000       0.16146708      -0.41586168      -0.71651150
O        2.29662000       0.00494000       3.00069000      -0.46688919       0.10635504       0.78491597
O        4.07719000      -1.33256000       4.47456000       0.59225205       1.19010979       0.05835682
O        4.09137000       1.36032000       4.61892000       0.82604172       0.25775848      -0.84421638
O        2.07467000       2.93046000       3.11431000      -0.56407287      -0.85074342      -0.81001932
O        2.24526000      -0.11094000       5.85795000      -0.58412557       0.66825987      -0.28971738
O        0.03926000       1.61429000       4.65034000       1.02944237       0.24061807      -1.02203365
O        0.15011000       4.35231000       4.39640000       0.10133380       0.33420921       1.35422491
O        2.12620000       3.02666000       5.73331000      -0.62127715      -0.64339368       0.87585852
Zn       0.89867000       0.19119000       1.58856000       1.58701201      -2.17977432      -0.61613028
Zn       3.21245000       2.92097000       7.49741000      -0.20753077       0.56830881      -0.56152795
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.70652601 magmom=11.9998604 free_energy=-97.70652601 stress="-0.0024755377706232977 0.004054870278132073 0.00344008763980586 0.004054870278132073 0.013391006398088118 -0.004946365529939457 0.00344008763980586 -0.004946365529939457 0.02899339440916651" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.07971000       4.48368000       4.40023000       0.79054889      -0.82529917       1.05108519
Cr       2.13759000       1.42113000       4.49123000       1.57795599       0.61391811      -0.11111798
Cr       4.22205000      -0.07231000       6.03510000       0.84106925       0.58058141      -0.40957389
Cr       0.03068000       3.08186000       6.00195000       0.27776903      -1.63808394       0.16557095
O        2.24259000      -0.06027000       3.12436000      -0.43892828       0.65951310      -1.05430952
O        4.12387000      -1.26910000       4.46629000      -0.07789793      -0.87145371       0.07271705
O        4.18698000       1.34553000       4.51049000      -0.06464711       0.45466307       0.22998148
O        2.01895000       2.96040000       3.09788000      -0.07934298      -0.07728869       0.22262317
O        2.30448000      -0.07216000       5.77301000      -1.46287328      -0.01956529       1.30828307
O        0.27631000       1.49946000       4.56290000      -2.54135939       1.15408026      -0.55363543
O        0.07629000       4.34928000       4.52966000       0.34445507      -0.24164288      -0.75348887
O        2.00215000       2.84586000       5.84129000       0.76799821       1.53945265       0.36624539
Zn       0.91181000       0.13086000       1.52061000       1.05788250      -1.03360104      -0.16191984
Zn       3.26869000       3.02499000       7.52939000      -0.99262995      -0.29527388      -0.37246077
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.2029053 magmom=11.9982445 free_energy=-98.2029053 stress="0.02807762015497262 -0.003976778251088559 0.002945693045778839 -0.003976778251088559 0.015598340985353617 0.005615070712683315 0.002945693045778839 0.005615070712683315 0.025891876246007445" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.06005000       4.50707000       4.51610000       0.46158249      -0.76175518      -0.47012191
Cr       2.19434000       1.46443000       4.52064000      -0.97463633       0.73061742      -0.49648922
Cr       4.23274000      -0.08788000       5.96913000       0.23042888       1.60981557       0.29825751
Cr       0.01664000       3.00824000       5.98136000      -0.46060095      -0.76292208      -0.07686417
O        2.16645000      -0.01803000       3.13487000       0.35061002       0.12154187      -0.08047397
O        4.10149000      -1.30126000       4.46934000      -0.05425868      -1.26114710      -0.13932521
O        4.20587000       1.34036000       4.44462000      -0.61573847      -0.02438553       0.57551857
O        1.96055000       2.96998000       3.15222000       1.21929504       0.15827760      -0.20993581
O        2.17002000      -0.01908000       5.85964000       0.42626096       0.02737095       0.07687336
O        0.16593000       1.63647000       4.40904000      -0.27256042      -0.56736952       1.16586624
O        0.11525000       4.27384000       4.51912000      -0.72066814       1.12548925      -0.54763862
O        2.00020000       2.93609000       5.92703000       0.67773343       0.40399061      -0.45269573
Zn       0.97560000       0.03587000       1.46572000       0.45117815       0.07701354       0.33693930
Zn       3.26271000       3.08418000       7.53512000      -0.71862598      -0.87653740       0.02008965
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.17100344 magmom=11.9984237 free_energy=-98.17100344 stress="0.03552799769452235 -0.004155818106168187 0.003941757985986959 -0.004155818106168187 0.020368617445999875 0.005991998681897132 0.003941757985986959 0.005991998681897132 0.021914374997226274" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.06844000       4.49126000       4.57505000       0.14872017       0.89692480      -1.40915993
Cr       2.19073000       1.53538000       4.51704000      -1.48062748      -0.36908803      -0.14843668
Cr       0.02488000       2.97256000       2.93904000      -0.34579489       0.13048143       0.70022639
Cr       4.22480000      -0.08093000       8.96564000      -0.61002847       1.20257823       0.37276088
O        2.19011000       0.03506000       3.16647000       0.03331381      -0.39644690      -0.26029295
O        4.06245000      -1.46677000       4.47280000       0.63254406       0.82285600       0.12560719
O        4.09744000       1.28860000       4.47375000       1.20857958       0.45785056      -0.16268778
O        2.06091000       3.00497000       3.19661000      -0.26922108       0.04970167      -0.68072344
O        2.17028000       0.02559000       5.87421000       0.70596910      -0.02551595      -0.35375925
O        0.02627000       1.72075000       4.45455000       1.01737281      -0.88346226       0.06935958
O        0.08051000       4.34979000       4.43668000      -0.21611190       0.01974882       0.52132341
O        2.05911000       3.07419000       5.88137000      -0.57946331      -1.14107027       0.48803391
Zn       1.04615000      -0.03984000       1.44420000      -0.04358836      -0.02815713       0.82720824
Zn       3.22206000       3.08658000       7.53914000      -0.20166405      -0.73640098      -0.08945956
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.12311095 magmom=12.0003189 free_energy=-98.12311095 stress="0.01851519374011827 -0.0033197962952075553 0.003243455042681397 -0.0033197962952075553 0.020897534669605883 -0.00550226939748889 0.003243455042681397 -0.00550226939748889 0.01514854643046855" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.09260000      -1.47653000       4.55018000       0.16367304       0.11749962      -0.49860639
Cr       2.10824000       1.58275000       4.49274000       0.80125319      -1.21609218       0.02669698
Cr       0.04156000       3.05751000       2.95812000       0.03872347      -1.01837249       0.49217393
Cr       4.15428000      -0.09988000       2.98275000       1.38267802       1.62761953       0.53727691
O        2.24854000       0.01660000       3.18413000      -1.35052856      -0.15242904      -0.78769779
O        4.11180000      -1.42739000       4.49856000       0.54763043       0.03543774       0.09533564
O        4.13727000       1.29808000       4.48276000       0.38796770       1.02343584      -0.57751255
O        2.07904000       3.04745000       3.17000000      -0.67469619       0.11722478      -0.25995294
O        2.33610000       0.05051000       5.77842000      -1.53098144      -0.09299517       1.42843941
O        0.11014000       1.66728000       4.53219000      -0.26541042      -0.57424244      -1.11424828
O        0.04546000       4.39577000       4.45149000       0.34085812      -0.26604196       0.41899128
O        1.97307000       3.01889000       5.84142000       0.14131708       0.03683948       0.76823299
Zn       1.12118000      -0.11817000       1.46696000      -0.09128681       0.59115868       0.02869594
Zn       3.16419000       3.04435000       7.53573000       0.10880237      -0.22904240      -0.55782512
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.44744522 magmom=11.998482 free_energy=-97.44744522 stress="-0.009269931265495596 -0.007224152424731226 -0.003041152646183963 -0.007224152424731226 0.031735797882640034 -0.00514229180668369 -0.003041152646183963 -0.00514229180668369 0.017008735888552045" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.14028000      -1.42277000       4.48128000      -0.10658820      -1.11262140       1.68113725
Cr       2.04547000       1.56241000       4.46371000       1.78077649      -0.68378937       0.45823145
Cr       0.04345000       3.11628000       3.01290000      -1.23600835      -1.14197630      -0.81404645
Cr       4.14203000      -0.01420000       3.03398000       1.76037882      -0.05202910      -0.94405909
O        2.15105000      -0.04226000       3.11177000       0.80858350       0.87816014       0.99114794
O        0.00051000       1.73232000       1.53623000      -1.05711564      -0.77604195      -0.03221384
O        4.22904000       1.42424000       4.41097000      -1.82835516      -0.85246495       0.58249024
O        1.93766000       3.11302000       3.13316000       1.71801799      -0.40519774       0.06847596
O        2.30520000       0.05054000       5.86194000      -0.53458254       0.09942239      -0.47317452
O        0.18116000       1.53857000       4.43668000      -2.21393626       0.83156341       0.27140863
O        0.10745000       4.34862000       4.55600000      -0.45337122       0.83915979      -0.19668289
O        1.86526000       2.91834000       5.88683000       1.45327332       0.95051577      -0.23635013
Zn       1.22244000      -0.18490000       1.50021000      -0.50357187       1.47622999      -1.03655075
Zn       3.08914000       2.96510000       7.49779000       0.41249913      -0.05093067      -0.31981382
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.52330367 magmom=11.9999078 free_energy=-97.52330367 stress="0.030427317498652646 0.006481039315637479 0.0009842672271753573 0.006481039315637479 0.010754362719009414 0.001857821292207936 0.0009842672271753573 0.001857821292207936 -0.011172217580520073" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.18972000      -1.42627000       4.49409000      -0.54651837      -1.19905321       1.01063963
Cr       2.04820000       1.49806000       4.46480000      -1.30228713       1.58295076       0.37009587
Cr       4.21859000       0.11016000       6.03257000      -0.16664199      -0.60181017      -0.04362773
Cr       0.01797000       3.09217000       0.04856000      -0.59414176      -1.56580009      -0.65886012
O        2.19062000       0.03231000       3.23187000       0.14195956      -0.19823168      -1.77169230
O        4.16111000      -1.17401000       4.55290000       0.26417134      -1.24057356      -0.32727793
O        4.00675000       1.40397000       4.45077000       1.66102292       1.19928829       0.88729894
O        1.99089000       3.10928000       3.15883000       0.06070931      -0.58153734      -0.37301970
O        2.16896000       0.06930000       5.84104000       0.53719740      -0.09726622       0.05545489
O        4.19222000      -1.38640000       7.36100000       0.75917286       0.68705141       1.03999844
O        0.14057000       4.39536000       4.61159000      -0.48678718       0.59755983      -1.02877293
O        1.97219000       2.97456000       5.84212000       0.15683424       0.37226969      -0.38607253
Zn       1.31298000      -0.19168000       1.49742000      -1.45583098       0.41227712       0.54001122
Zn       3.02255000       2.86384000       7.43294000       0.97113976       0.63287518       0.68582426
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.1591081 magmom=11.999699 free_energy=-97.1591081 stress="0.031114404893206143 0.007050326189605576 -0.0030295865056227888 0.007050326189605576 0.0009472415776746304 0.019232462844585782 -0.0030295865056227888 0.019232462844585782 -0.00897489300700199" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.20381000      -1.48527000       4.53956000      -0.75868039       1.34155729      -2.67441640
Cr       2.00221000       1.51722000       4.48077000       0.37811142       0.62697852      -0.81468262
Cr       4.14437000       0.06162000       6.03544000       1.18430847       0.96707892      -0.75557022
Cr       0.10236000       3.12996000       6.02710000      -2.44786282      -0.29458208       0.39068598
O        2.30684000       0.07565000       3.16475000      -0.41252724      -0.23921999      -0.17231761
O        4.10007000      -1.25116000       4.52159000       1.61461665      -0.26041389      -0.00522268
O        4.02225000       1.48534000       4.61126000       1.25416639      -0.17821114      -0.76423579
O        2.03864000       3.00852000       3.16929000      -0.77369291       0.17753982      -0.64496648
O        2.15386000       0.06536000       5.78775000      -0.08731465      -0.27445757       1.00027591
O        4.11295000      -1.16258000       7.48015000       1.14767117      -1.54660501       0.89853475
O        0.11711000       4.47719000       4.50534000       0.39560513      -0.69616391       0.14376891
O        2.06606000       3.07819000       5.73214000      -0.51133893      -1.13565594       1.96968628
Zn       1.32766000      -0.17157000       1.51077000      -1.39744406       0.32500155       0.47632458
Zn       3.00204000       2.79780000       7.40080000       0.41438177       1.18715341       0.95213539
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.41680887 magmom=12.0045755 free_energy=-97.41680887 stress="-0.0003736068871739712 -0.004805881498979367 -0.008773507232293276 -0.004805881498979367 0.020018660485749115 -0.00453806124468946 -0.008773507232293276 -0.00453806124468946 0.004818653829903645" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.18612000      -1.48705000       4.45186000       0.32560550       0.32135388      -0.21978913
Cr       1.98287000       1.57930000       4.46393000       1.54505025      -1.24587098       0.92509060
Cr       4.14603000       0.04970000       6.00498000       1.32396927      -0.44352742       0.09919269
Cr       0.04249000       3.13630000       0.04438000       0.45019872      -0.03237341       0.86330506
O        2.35822000       0.07053000       3.10475000      -1.17630099       0.13291219       1.03531757
O        0.00371000       1.67043000       1.49779000      -0.79497824       0.18893315       0.22300966
O        0.00274000       4.46593000       1.62633000      -1.51750556      -0.84182560      -0.85994267
O        1.91817000       2.95088000       3.10946000       0.78917623       0.81875902      -0.23814900
O        2.19607000       0.00931000       5.83238000      -0.16505716       0.20320025      -0.55819725
O        0.06332000       1.81785000       4.67990000      -0.60096782      -1.75161722      -1.95201726
O        0.16779000       4.40251000       4.42845000      -0.52797350       0.73149735       0.73285659
O        2.01216000       3.04343000       5.84605000       0.26584057       0.35091674      -0.62810173
Zn       1.26385000      -0.12943000       1.54673000      -0.70820603       0.99412703      -0.34803972
Zn       3.01347000       2.79499000       7.42609000       0.79114875       0.57351502       0.92546458
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.53769489 magmom=11.9987944 free_energy=-97.53769489 stress="0.0030897386628499232 0.0022482166031117263 -0.0023871093738031908 0.0022482166031117263 0.018815172814684977 -0.01399433134207422 -0.0023871093738031908 -0.01399433134207422 0.008197708741650364" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.17574000      -1.45931000       4.34906000      -0.42779384      -0.71183310       2.60198607
Cr       2.05393000       1.57889000       4.49194000       1.11963523      -0.67656662       1.05589292
Cr       4.22219000       0.02056000       5.97842000      -0.32713942      -1.03740008       0.94461403
Cr       4.23005000       0.10881000       3.07377000       1.39725452      -1.99875852      -2.39890295
O        2.24464000       0.09522000       3.24027000      -0.29915703      -0.08943174      -2.16916184
O        4.22775000      -1.32567000       4.50406000      -0.46689780      -0.53622032      -0.28835338
O        4.20766000       1.30126000       4.49963000      -0.29010675       2.50062925       0.91659684
O        1.92204000       3.02250000       3.07112000       1.21775614      -0.10451926       0.25406816
O        2.25834000      -0.01989000       5.77037000      -0.56983364       0.31140328       0.96331997
O        0.17728000       1.54768000       4.57379000      -1.92542625       0.93425423      -0.42154749
O        0.15934000       4.37241000       4.47951000      -0.67494938       0.12839786      -0.05860937
O        1.96493000       3.04272000       5.84740000       0.76385700       0.20194420      -0.20732644
Zn       1.15379000      -0.04175000       1.56548000      -0.25226632       0.25536288      -0.74234734
Zn       3.06591000       2.83019000       7.49633000       0.73506754       0.82273794      -0.45022917
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.14078468 magmom=11.999494 free_energy=-98.14078468 stress="0.029931650566748805 0.005192950616047337 0.00015808840717793606 0.005192950616047337 0.028181304010949156 0.0014950055186824507 0.00015808840717793606 0.0014950055186824507 0.024621743513085725" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.13837000      -1.45572000       4.39326000      -0.95748344       0.25262763       1.47175741
Cr       2.15174000       1.52989000       4.56039000      -0.91657033      -0.28631355      -1.21736478
Cr       0.03406000       2.95017000       2.99638000      -0.74019032       0.43875115      -0.05253866
Cr       0.02032000       3.00342000       5.99540000      -0.65596996       0.18061787      -0.63676219
O        2.14108000       0.08155000       3.12229000       1.23767301      -0.25732702       0.28363871
O        4.10170000      -1.34378000       4.46699000       0.74014024       0.03003816      -0.19544470
O        4.10366000       1.40904000       4.48700000       0.88683626      -0.45384128       0.10633001
O        2.06562000       3.06115000       3.13922000      -0.61701357      -0.85624264      -0.21543885
O        2.25402000       0.01075000       5.82489000      -0.27739763      -0.07865200       0.50869611
O        0.05770000       1.51729000       4.39378000       0.72532683       1.24141577       0.92439615
O        0.07822000       4.31714000       4.51549000       0.27548120      -0.05002420      -0.56052066
O        2.00737000       3.05949000       5.77967000       0.18745571      -0.27568690       1.04865475
Zn       1.04893000       0.04563000       1.54471000      -0.08182112      -0.27086999      -0.76784117
Zn       3.14410000       2.89625000       7.53740000       0.19353312       0.38550700      -0.69756213
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.17766784 magmom=11.9991704 free_energy=-98.17766784 stress="0.027401807491160717 0.0037673311241966166 0.0011694512924951051 0.0037673311241966166 0.016083750752231674 0.012459154996302891 0.0011694512924951051 0.012459154996302891 0.021310176360551224" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.07409000      -1.45412000       4.50181000       0.45991095      -0.49706540      -0.30101909
Cr       2.18535000       1.48292000       4.55697000      -0.46177827       0.54092550      -1.03578594
Cr       0.02970000       2.92772000       2.99749000      -0.22445023       1.48467082      -1.45490387
Cr       0.02016000       2.94289000       5.91091000      -0.61247557       1.20227938       1.49301683
O        2.26410000       0.01676000       3.09675000      -0.74736956       0.00488133       0.27148255
O        4.07746000      -1.31776000       4.42054000       0.40293732      -0.48548812       0.57349511
O        4.12510000       1.39999000       4.50185000       0.72085051      -0.59146653      -0.07229406
O        2.05326000       2.97788000       3.20137000       0.08929105       0.12853762      -0.70757278
O        2.23043000       0.03013000       5.89826000      -0.19141866      -0.43914107      -0.16351162
O        0.09097000       1.68674000       4.42487000       0.21366113      -2.13412080       0.84390914
O        0.08309000       4.25800000       4.45765000       0.02400594       1.37143860       0.08590293
O        2.03732000       3.01104000       5.84708000       0.12667316      -0.02022870       0.45226875
Zn       0.97494000       0.09378000       1.50002000       0.47812100      -0.64245364       0.16033030
Zn       3.20878000       2.96237000       7.53565000      -0.27795876       0.07723103      -0.14531824
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.07323543 magmom=11.9987706 free_energy=-98.07323543 stress="0.01683448435075305 0.0034431952060600185 -0.0002051556774282947 0.0034431952060600185 0.014844801822238648 -0.005914073340596334 -0.0002051556774282947 -0.005914073340596334 0.03195811867759842" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.04829000       4.50881000       4.58174000       1.39159848      -0.80599423      -1.09078755
Cr       2.19278000       1.47234000       4.49387000      -0.39452393       0.10702356       0.53571616
Cr       0.01259000       2.98292000       2.93925000       0.52085970      -0.43186798       1.44504947
Cr       4.22320000      -0.04024000       8.92092000       0.63575393       0.26912770       1.16340243
O        2.27742000      -0.04548000       3.18021000      -1.17472939       0.28779517      -0.81383735
O        4.10364000      -1.32596000       4.48170000      -0.16292831      -0.51832229       0.03854765
O        4.21821000       1.26042000       4.49649000      -0.26703940       1.38647458      -0.59003563
O        2.01008000       2.92318000       3.16935000       0.46239416       0.64565756      -0.29630504
O        2.21341000      -0.02298000       5.87520000       0.01819146       0.31821926       0.44012532
O        0.19347000       1.57445000       4.57561000      -0.44724174       0.23202165      -1.08399047
O        0.12783000       4.37374000       4.42548000      -0.72000236      -0.54722154       0.50673784
O        2.04127000       2.95400000       5.92819000      -0.11222458       0.26115334      -0.67331761
Zn       0.93484000       0.09911000       1.46421000       0.93297138      -0.97748915       0.32335090
Zn       3.25157000       3.02660000       7.52462000      -0.68307940      -0.22657762       0.09534391
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.81209156 magmom=11.9983378 free_energy=-97.81209156 stress="0.01723259504074771 -0.002828822210460756 0.0021360734675376436 -0.002828822210460756 0.014333123035170432 -0.016316556477366868 0.0021360734675376436 -0.016316556477366868 0.03409765874796118" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.10518000       4.41717000       4.60494000      -0.31597901       1.21926322      -1.56487527
Cr       2.16324000       1.47181000       4.43034000      -0.12236725      -0.34319386       0.78962674
Cr       0.02965000       3.04917000       2.94272000      -0.02373837      -0.79788927       1.68366627
Cr       4.20332000      -0.00609000       3.03094000       0.22688646      -1.55350454      -1.62125228
O        2.09029000      -0.05402000       3.17895000       1.17509103      -0.11253094      -0.52084050
O        4.08084000      -1.38215000       4.59145000       0.39595282       0.20149675      -0.78619387
O        4.22745000       1.30211000       4.41162000      -0.73155376       0.87346797       0.76475194
O        2.01289000       2.98236000       3.10451000       0.38651297       0.12800830       0.14338830
O        2.23961000      -0.04980000       5.85473000       0.06895477       0.58981071       0.46912880
O        0.27007000       1.51765000       4.57270000      -1.65435372       1.63809549      -0.38941697
O        0.10873000       4.36047000       4.51799000      -0.38812536      -0.51462134      -0.00279432
O        1.99411000       2.94142000       5.84371000       0.54381096      -0.21592602       1.00078848
Zn       0.94487000       0.04052000       1.43646000       1.10178825      -0.19512489       0.25424987
Zn       3.26150000       3.09660000       7.51181000      -0.66287978      -0.91735157      -0.22022717
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.17980033 magmom=11.9992857 free_energy=-97.17980033 stress="0.017721820179739327 -0.00461352307482129 0.0012277439044253466 -0.00461352307482129 0.0046658401158464835 -0.003070331276924847 0.0012277439044253466 -0.003070331276924847 0.011502861114524136" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.18796000       4.35527000       4.53758000      -1.32751989       2.54869460       0.66947002
Cr       2.07752000       1.44798000       4.39032000      -0.16996894       0.45379203       1.09566617
Cr       0.05575000       3.10042000       3.06776000      -1.51911553       0.08924327      -1.82758171
Cr       4.20208000      -0.04466000       3.10982000       0.00391930      -0.01782037      -0.94238151
O        2.07434000      -0.05114000       3.11537000       0.93525176      -0.46191012       0.43007033
O        4.09408000      -1.37479000       4.59324000       1.16797184      -0.12773152      -0.29417230
O        4.01538000       1.46402000       4.40798000       0.93231685      -1.16041689       0.71621582
O        2.05721000       3.09731000       3.09461000      -0.02160344      -1.08126619      -0.26926592
O        2.31584000       0.02826000       5.85836000      -1.09822319      -0.35097460      -0.17736585
O        0.10118000       1.81496000       4.45213000      -0.30425677      -2.80121022       0.86950408
O        0.03736000       4.18484000       4.66265000       0.53374788       3.13479493      -1.03741975
O        1.99632000       2.91675000       5.83382000       0.55761197      -0.12084632       1.03312112
Zn       1.03863000      -0.07173000       1.40814000       0.37787484       0.75887066       0.03899003
Zn       3.23162000       3.15383000       7.47743000      -0.06800669      -0.86321926      -0.30485051
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.520181 magmom=11.9992512 free_energy=-97.520181 stress="0.034240995841399315 -0.014681087449806333 0.004158828155083762 -0.014681087449806333 0.02164109679286615 0.010445219916917664 0.004158828155083762 0.010445219916917664 0.020891495841005848" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.21132000       4.42542000       4.50018000      -0.65138225       0.40217471       1.35105747
Cr       1.99330000       1.44135000       4.41738000       0.59362557       0.81824988       0.72592732
Cr       4.23513000       0.15199000       6.11185000      -0.68125659      -0.31816565      -1.67875741
Cr       4.21465000      -0.07131000       3.10828000       0.84230965       1.67165659      -1.05361583
O        2.25262000      -0.10014000       3.15461000      -1.04769458       0.16541373      -0.52546810
O        4.23041000      -1.36042000       4.53245000      -0.32716818      -0.66786256       0.72056321
O        3.94419000       1.38427000       4.52585000       1.90078344       0.14568303      -0.12846233
O        2.04396000       3.04568000       3.13464000      -0.63819674      -0.48500744       0.10633426
O        2.24532000       0.04971000       5.80716000      -0.40051838      -0.81965983       0.33308079
O        4.14562000      -1.24740000       7.46899000       1.90186521       0.16658943       0.52478766
O        0.07779000       4.42424000       4.63069000       0.59909775      -0.14856046      -0.30619476
O        2.03514000       2.90167000       5.92098000      -0.86290934       0.40271055      -1.22232762
Zn       1.15024000      -0.14942000       1.38705000      -0.76726557       0.47447412       0.65944831
Zn       3.19573000       3.15941000       7.43263000      -0.46128997      -1.80769610       0.49362702
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.5492503 magmom=12.0006565 free_energy=-97.5492503 stress="0.01015747011204921 -0.008962225751883848 0.005867146073637177 -0.008962225751883848 0.022204119538479287 0.006032989069066312 0.005867146073637177 0.006032989069066312 0.00625821791419814" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.19218000      -1.49862000       4.52967000      -0.19554556      -1.28483522      -0.90744740
Cr       1.97637000       1.47188000       4.47698000       1.60433802      -0.21858774      -0.39819342
Cr       4.15867000       0.16624000       6.06412000       1.34467519      -2.01974902       0.49280344
Cr       0.01696000       2.98030000       0.06458000      -0.37256835       0.52533859       0.36101382
O        2.27773000      -0.09727000       3.15746000      -0.50734959       0.83039664      -0.55396341
O        4.23775000      -1.39117000       4.55103000      -0.45223368       0.16317507       0.08158193
O        4.14981000       1.31115000       4.56996000      -0.46855144       1.13945061      -1.00775221
O        1.91757000       2.94796000       3.21211000       0.67690415       0.83511481      -1.06671796
O        2.16967000      -0.03338000       5.78640000       0.59262930       0.78521132       0.78127150
O        0.06230000       1.69701000       4.58642000      -1.02098762      -0.15199834      -0.81721120
O        0.20500000       4.56108000       4.51714000      -1.27389033      -1.07344285       0.13909727
O        1.94234000       2.96276000       5.80321000       1.26309242       0.20145504       1.09743634
Zn       1.19787000      -0.18212000       1.40478000      -0.97455747       0.73611215       1.24512713
Zn       3.14864000       3.09050000       7.41750000      -0.21595504      -0.46764105       0.55295416
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.19575995 magmom=11.9985622 free_energy=-98.19575995 stress="0.010957466494071064 -0.00547071106656358 -0.002948701796460517 -0.00547071106656358 0.028375136804392947 -0.011957574889860734 -0.002948701796460517 -0.011957574889860734 0.018753152654916085" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.15603000      -1.49752000       4.50736000      -0.27566889       0.31436509      -0.90485856
Cr       2.04821000       1.50095000       4.49945000       0.81148891       0.32713530      -0.53288273
Cr       4.17843000       0.07584000       6.03141000       1.14522651      -1.01660661      -0.40732411
Cr       0.03304000       3.04603000       0.04472000      -0.63024463      -0.51289858      -0.44628225
O        2.23525000       0.03938000       3.13155000       0.16176543      -0.20564564       0.26837616
O        4.12383000      -1.34313000       4.55263000       0.55090026      -0.10727145      -0.35942314
O        4.20853000       1.36127000       4.47910000      -1.09003246       0.18126144       0.44174548
O        1.91601000       2.99685000       3.14576000       1.11233344       0.12526776      -0.26610089
O        2.23778000       0.00952000       5.83786000      -0.66873307       0.20387004       0.13644250
O        0.09958000       1.69980000       4.55820000      -0.80449936      -0.52714475      -0.26752106
O        0.12973000       4.41962000       4.44495000      -0.50434321       0.34173149       0.91575626
O        2.01867000       3.03931000       5.83015000       0.06126462      -0.36260927       0.25922407
Zn       1.18727000      -0.16555000       1.47733000      -0.44723745       1.16055952       0.33403316
Zn       3.10060000       3.00484000       7.43643000       0.57777989       0.07798565       0.82881510
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.98988383 magmom=11.9992324 free_energy=-97.98988383 stress="0.031171301822556216 0.0019093353880501214 -0.0013030392797502993 0.0019093353880501214 0.023325286366580343 -0.0041780370984676905 -0.0013030392797502993 -0.0041780370984676905 0.005738265276526996" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.11153000      -1.48499000       4.44111000      -0.17424870       1.14039291       0.95414054
Cr       2.15334000       1.54614000       4.49346000      -1.30343867       0.53084918       0.70520675
Cr       0.02039000       2.93354000       2.98888000      -0.96598912       1.12102811       0.07358004
Cr       0.00905000       3.07388000       0.00850000      -0.09899719      -1.28331719      -0.29889240
O        2.24064000       0.12988000       3.17902000      -0.45356284      -1.11381013      -0.74132818
O        4.07115000      -1.28426000       4.47617000       0.97877711      -1.08229604      -0.17563662
O        4.07633000       1.40439000       4.45963000       1.53655797       0.28922838       0.58023929
O        2.05550000       3.07928000       3.09000000      -0.74731508      -0.58175980       0.66113968
O        2.25038000       0.09130000       5.86730000      -0.46958962      -0.79627329      -0.04990814
O        0.03513000       1.65131000       4.47259000       0.74797228      -0.22670603       0.41635035
O        4.23497000       1.28078000       7.50384000       1.03845553       1.17022870      -0.69610637
O        2.06474000       3.06739000       5.84113000      -0.69589465      -0.13742272      -0.42255933
Zn       1.14961000      -0.09235000       1.56440000      -0.43767323       0.64270013      -0.60233015
Zn       3.08829000       2.92714000       7.49253000       1.04494622       0.32715780      -0.40389545
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.06052956 magmom=12.0007718 free_energy=-98.06052956 stress="0.026904679272174284 0.0035730278395534063 -0.003261570567289107 0.0035730278395534063 0.019869651695519238 0.011501242553894592 -0.003261570567289107 0.011501242553894592 0.013554877282603274" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.07114000      -1.41478000       4.43213000       0.26550105      -0.45378018       1.14123426
Cr       2.18696000       1.59887000       4.52308000      -0.66823286      -1.44779192       0.06352638
Cr       0.03925000       2.86106000       2.95133000      -0.95857339       1.92700282       0.02656900
Cr       4.21682000       0.03049000       8.94722000       0.30641882      -0.26763285       0.17806756
O        2.22179000       0.03995000       3.16438000       0.20342849       0.68175906      -0.39725129
O        4.15638000      -1.36260000       4.39501000      -0.18671656      -0.02955931       0.42909411
O        4.15277000       1.42189000       4.52965000       0.33492960      -0.75801222      -0.30740948
O        2.03419000       3.05102000       3.18626000       0.11103230      -0.38554350      -1.35874390
O        2.21415000       0.03506000       5.83417000       0.31122082      -0.16039117       0.22829509
O        0.12688000       1.61607000       4.44741000      -0.34350518      -0.46366198       0.42070714
O        0.07343000       4.31693000       4.46638000      -0.21846600       0.37131950      -0.49549930
O        1.94756000       3.06874000       5.74809000       0.91316698       0.20375777       1.69703762
Zn       1.09042000       0.01300000       1.61182000      -0.19243428      -0.03696530      -1.12590183
Zn       3.12950000       2.87446000       7.53150000       0.12223021       0.81949929      -0.49972536
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.61485816 magmom=11.9993648 free_energy=-97.61485816 stress="-0.0007799885504358498 0.012132191574668121 -0.0009964113189985704 0.012132191574668121 0.02186192800173957 -0.0006841706499578453 -0.0009964113189985704 -0.0006841706499578453 0.028096767993982204" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.04587000      -1.36997000       4.48808000       1.18607927      -2.62283357      -0.92638668
Cr       2.17726000       1.57972000       4.57116000       0.51327836      -0.88735732      -0.77415160
Cr       0.00026000       2.89816000       2.91725000       0.99565524       0.53386031       0.81615881
Cr       4.20922000      -0.04866000       8.89682000       0.95029906       0.94784800       0.74340916
O        2.26523000       0.02274000       3.11376000      -0.50963298       0.55158540      -0.01383943
O        4.16872000      -1.37589000       4.39810000      -1.08072653       0.39248220       0.06239207
O        0.04142000       4.26793000       1.53616000      -1.06981402       1.07292427      -0.89368188
O        1.97710000       2.93076000       3.12730000       0.88238838       0.49661297       0.04665060
O        2.25859000      -0.05079000       5.80871000      -0.47973013       1.36614802       1.28445801
O        0.19590000       1.56717000       4.48823000      -0.92282183      -0.06968485      -0.17632072
O        0.16884000       4.39402000       4.32956000      -1.41466226      -0.87873345       0.81827749
O        1.95468000       3.06939000       5.88862000       0.78076180      -0.21668787      -0.34531291
Zn       1.01327000       0.12547000       1.60335000       0.65492686      -1.67691984      -0.47108972
Zn       3.18754000       2.86298000       7.54466000      -0.48600125       0.99075574      -0.17056320
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.54098949 magmom=11.9990997 free_energy=-97.54098949 stress="0.00864148414741367 0.005058367176743165 -0.00017465453956023674 0.005058367176743165 0.018357102112321624 -0.01006517510656713 -0.00017465453956023674 -0.01006517510656713 0.029942081801222598" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.07295000       4.52669000       4.52503000      -0.47371321      -0.32333338      -0.58660272
Cr       2.18240000       1.48827000       4.57605000      -0.16709176       0.31561648      -1.46817493
Cr       0.01122000       3.00401000       2.91870000       0.55571168      -1.04344264       0.35617773
Cr       0.01900000       2.90367000       5.88739000      -0.60229535       1.55908523       0.91831170
O        2.26443000       0.09903000       3.10229000      -1.02987755      -0.99611410       0.04035180
O        3.95631000      -1.26947000       4.43827000       1.96829360      -1.60990049       0.18313455
O        4.17685000       1.24087000       4.38259000       0.33830975       1.80416499       0.66396831
O        2.03341000       2.85872000       3.08658000      -0.12210864       1.05441077       0.89638053
O        2.25442000       0.05754000       5.92880000      -0.75160612      -0.57145904      -0.16196806
O        0.14458000       1.55441000       4.52344000       0.13616764      -0.12797913      -0.74367990
O        0.10608000       4.26794000       4.34706000       0.31829693       0.70007144       1.33779261
O        2.09457000       3.00444000       5.94533000      -0.68920994      -0.03812397      -1.31020454
Zn       0.94393000       0.18454000       1.55497000       0.60294960      -0.98695549      -0.07947582
Zn       3.24182000       2.91036000       7.55044000      -0.08382662       0.26395934      -0.04601126
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.26315753 magmom=12.0003349 free_energy=-97.26315753 stress="0.020969618838417643 0.006202904886377432 0.0007615905101590657 0.006202904886377432 -0.0034444976592183712 0.0008768106348340994 0.0007615905101590657 0.0008768106348340994 0.015542994846326996" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.09438000       4.38479000       4.53213000      -0.01158456       2.56884679      -0.03509920
Cr       2.16836000       1.39575000       4.48920000      -1.46976971       1.02318762      -0.27907540
Cr       0.05788000       3.07826000       2.95030000      -1.34351028      -1.07388705       0.34304567
Cr       0.03808000       2.93318000       5.94460000      -1.22822906      -0.51533829       1.27442789
O        2.12120000      -0.00025000       3.14300000       0.59088884      -1.00702173      -0.29531438
O        4.00857000      -1.33749000       4.51197000       0.75608648       1.20393445      -0.00220925
O        4.08286000       1.47088000       4.34024000       1.39055082      -1.42237753       0.95428547
O        2.05487000       2.97512000       3.21259000      -0.05723333      -0.17807884      -1.82205278
O        2.16932000       0.10447000       5.97050000       0.95700682      -1.08473089      -0.88616692
O        0.12691000       1.59684000       4.46297000      -0.05404197       0.19458058      -0.14981942
O        0.09307000       4.19683000       4.57497000       0.02059979       2.12176999      -1.44776448
O        2.10648000       2.91493000       5.74810000      -0.31121389      -0.06919051       2.28405566
Zn       0.90023000       0.18970000       1.49415000       1.34471596      -1.43513045       0.28594253
Zn       3.29278000       2.98272000       7.55268000      -0.58426591      -0.32656413      -0.22425541
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.85623917 magmom=11.9986277 free_energy=-97.85623917 stress="0.03725552865088968 0.0053866328892570505 0.0017892476726870485 0.0053866328892570505 0.011179823052876745 0.006148121887511692 0.0017892476726870485 0.006148121887511692 0.023797389410764272" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.11374000       4.38404000       4.53936000       0.47456031       1.10372991       0.62621596
Cr       2.09637000       1.37718000       4.40130000       0.21504329       1.26423553       0.79661554
Cr       0.03170000       3.08278000       2.99580000      -0.54288683       0.42017516       0.38599678
Cr       4.23351000      -0.04074000       3.03870000       0.24532047       0.62446485      -1.05800575
O        2.12148000      -0.20314000       3.17012000       0.65751261       1.37847813      -0.91408870
O        4.17799000      -1.22464000       4.56799000      -0.28960787      -1.62425760      -0.41915080
O        4.14856000       1.39575000       4.48182000      -0.39192379      -0.16157995      -0.37821984
O        2.02709000       3.05499000       3.10554000       0.34680226      -1.06503284      -0.02102034
O        2.25006000      -0.01873000       5.81342000      -0.62604355       0.02853975       0.72679877
O        0.13100000       1.69621000       4.40699000      -0.45214718      -0.68142524       0.72631602
O        0.12244000       4.38940000       4.59256000      -0.11576132      -0.71699046      -0.31962459
O        2.01540000       2.86161000       5.84974000       0.24413353       0.29593283       0.25143133
Zn       0.92790000       0.12787000       1.45446000       1.08017282      -0.95164528       0.06207001
Zn       3.30653000       3.03009000       7.54206000      -0.84517475       0.08537521      -0.46533439
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.02618051 magmom=11.9989677 free_energy=-98.02618051 stress="0.018654904647825956 -0.0008817141578901761 0.0030672092803015892 -0.0008817141578901761 0.02127471679307131 -0.0008711682793767553 0.0030672092803015892 -0.0008711682793767553 0.030681698366971953" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.15022000       4.44617000       4.56029000       0.25248636      -1.04905606      -0.94283999
Cr       2.04829000       1.42885000       4.38546000       0.88847516       0.43815849       1.13826828
Cr       4.22320000       0.08397000       6.04267000       0.42313066      -0.83587376      -0.50677916
Cr       4.21930000      -0.00390000       3.05917000       0.91696136      -0.31019651      -0.95510039
O        2.24863000      -0.13312000       3.10554000      -0.81127688       0.63166414      -0.15257144
O        4.20835000      -1.30951000       4.54729000      -0.64496032      -0.81942991       0.08642707
O        4.11433000       1.27959000       4.52366000      -0.15146466       1.75878704      -0.43635090
O        2.01428000       2.95204000       3.07098000       0.13173129       0.29157116       0.92698917
O        2.23651000      -0.07581000       5.77729000      -0.75321371       1.01028165       1.29674738
O        0.09898000       1.70602000       4.47628000      -0.29556085      -0.50942284       0.19863622
O        0.16794000       4.40566000       4.52648000      -0.52492010      -0.14122451       0.27825432
O        1.95945000       2.89099000       5.94109000       0.87586508       0.44557000      -0.89436604
Zn       1.00325000       0.03169000       1.43004000       0.43234730      -0.50750153       0.20165996
Zn       3.27674000       3.06504000       7.51230000      -0.73960069      -0.40332738      -0.23897448
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.00961978 magmom=11.9980912 free_energy=-98.00961978 stress="0.007477988933590611 -0.005970399184344409 0.005696600575436384 -0.005970399184344409 0.027309513209693694 -0.000641518404810317 0.005696600575436384 -0.000641518404810317 0.025413146279509115" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.18464000      -1.53011000       4.53710000      -1.20917427       0.47415091      -0.82385653
Cr       2.05454000       1.49798000       4.44779000       0.56681439      -0.88941717       1.23835595
Cr       4.19779000       0.04203000       6.05378000      -0.00903707      -0.65264500      -0.88587998
Cr       0.01782000       3.01373000       0.03004000      -0.38405642      -0.13371574       0.34912296
O        2.27152000       0.07102000       3.07652000      -0.57788966      -0.97591424       0.39397117
O        4.09320000      -1.48125000       4.51906000       0.95894775       1.43397792       0.16840671
O        4.03852000       1.39217000       4.48411000       0.93226291      -0.54647632       0.51419090
O        1.99175000       2.92156000       3.21793000       0.09195594       1.43276414      -1.78754234
O        2.15391000       0.01564000       5.88125000       1.15589276      -0.20762535      -1.08955918
O        0.06218000       1.66310000       4.57120000      -0.03357462       0.05114772      -0.61101095
O        0.15833000       4.32881000       4.50397000      -0.64695279       1.03071758       0.23685996
O        2.02537000       3.01339000       5.83708000       0.16729855      -0.38649643       0.93896663
Zn       1.09098000      -0.08088000       1.42502000      -0.65091840       0.29700502       1.09561989
Zn       3.20852000       3.07397000       7.47292000      -0.36156907      -0.92747305       0.26235482
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.17555143 magmom=11.9999979 free_energy=-98.17555143 stress="0.020953404908153807 -0.0049659771817336966 -0.003695223836835056 -0.0049659771817336966 0.023063401437944636 -0.003893213743741579 -0.003695223836835056 -0.003893213743741579 0.01762078025823606" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.15143000      -1.49069000       4.46343000      -0.96126064       1.08546602      -0.14758714
Cr       2.10411000       1.53391000       4.56016000       0.03553086       0.55172004      -1.45400088
Cr       4.18624000      -0.02780000       6.01692000       1.26669727       0.75186657       0.08970122
Cr       0.03061000       3.02826000       6.00800000      -0.91417273       0.32676230       0.44707734
O        2.21395000       0.10545000       3.17062000       0.07417602      -0.74091032      -0.52583469
O        4.09510000      -1.35038000       4.50946000       1.07626186      -0.34829516      -0.28211112
O        4.09952000       1.37387000       4.52893000       0.49577702      -0.08234225      -0.11921984
O        1.96103000       3.09586000       3.14029000       0.33231983      -0.97645800      -0.36778450
O        2.27422000       0.05593000       5.80279000      -1.41442690      -0.77741669       1.18784315
O        0.07028000       1.67739000       4.55452000       0.11868290      -0.35686987      -0.17306355
O        0.04555000       4.36766000       4.51842000       0.33812331       0.23199861      -0.11351667
O        2.08038000       3.08365000       5.82583000      -0.74815910      -0.43465537       0.36284881
Zn       1.15217000      -0.17563000       1.46998000      -0.20677446       1.04829817       0.29239572
Zn       3.12228000       3.03411000       7.45009000       0.50722476      -0.27916403       0.80325216
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.61828837 magmom=12.0012721 free_energy=-97.61828837 stress="0.031959101459383875 -0.003700682411056188 -0.001113308699454966 -0.003700682411056188 0.0026045071784385385 0.006339043010706751 -0.001113308699454966 0.006339043010706751 -0.006490298781671" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.05778000      -1.40286000       4.38169000       0.38587574      -1.41591880       2.22130788
Cr       2.16232000       1.58147000       4.60562000      -0.60823353      -0.57468929      -1.29919107
Cr       0.00181000       2.93755000       2.98415000      -0.02418077       0.76030819       0.59490122
Cr       4.22733000       0.06413000       3.01067000       0.15615578      -0.32267223      -0.67689584
O        2.20072000       0.02302000       3.20916000       0.22637352       1.63699085      -1.24208772
O        0.01185000       1.76745000       1.45443000      -0.77461475      -2.05394875       0.01252718
O        4.21295000       1.29550000       4.55673000      -0.97048315       1.28321931      -0.31643270
O        1.96236000       3.14885000       3.04066000       0.51817690      -0.85822067       1.14586040
O        2.23224000      -0.01887000       5.84330000      -0.24662867       0.31438347       0.20977788
O        0.14441000       1.69155000       4.49574000      -0.29717395      -0.63315612       0.37981669
O        0.01085000       4.41168000       4.51463000       0.46727232      -0.11545732      -0.46373983
O        1.96417000       3.07484000       5.82794000       0.65166959       0.41645141      -0.06025901
Zn       1.20279000      -0.22027000       1.53906000      -0.31457642       1.17552810      -0.36936218
Zn       3.05600000       2.97332000       7.46449000       0.83036739       0.38718185      -0.13622291
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.42260498 magmom=11.9991946 free_energy=-97.42260498 stress="-0.0040502306648063655 -0.007254765335544709 -0.003484662313454724 -0.007254765335544709 0.038220273929239955 -0.008313433036708059 -0.003484662313454724 -0.008313433036708059 0.016136421405956395" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.97505000      -1.36109000       4.41462000       2.90241293      -0.64232970       1.05767614
Cr       2.18091000       1.60440000       4.57296000      -1.09745669      -0.83884001      -0.10418931
Cr       0.07851000       2.93648000       2.96605000      -1.57187851      -0.52779480      -0.47918334
Cr       4.18985000       0.07379000       2.97810000       1.32294679      -1.22909529      -0.15364656
O        2.27433000       0.15999000       3.11651000      -0.61730614      -0.42337948       0.85723711
O        0.00749000       1.60322000       1.40617000      -0.85689091       0.85181812       0.53824692
O        4.12563000       1.37875000       4.51607000       0.77108984      -0.15567613       0.22094415
O        2.03093000       3.02854000       3.19744000       0.34715972       0.38154541      -1.11929263
O        2.15238000      -0.04195000       5.87311000       1.14530768       0.64978116      -0.54261987
O        0.19283000       1.64557000       4.48002000      -1.15045187      -0.09213009       0.08719588
O        0.10014000       4.39557000       4.41867000      -1.67795202       0.21437265      -0.07171924
O        1.90636000       3.11620000       5.77582000       1.17838218       0.21999310       1.21111732
Zn       1.23952000      -0.19875000       1.60124000      -1.33393193       0.98575509      -1.20155142
Zn       3.02671000       2.91997000       7.48124000       0.63856893       0.60597996      -0.30021513
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.13837556 magmom=12.0043476 free_energy=-97.13837556 stress="0.019933694871950538 0.0009858128932198186 -0.00770411239294998 0.0009858128932198186 0.017293034869130454 -0.008438398959566194 -0.00770411239294998 -0.008438398959566194 0.0017460352084049085" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.03286000      -1.36863000       4.55727000       0.83932552      -1.06733827      -1.79736209
Cr       2.12759000       1.58097000       4.52260000       0.45643005       0.29848364       1.21676353
Cr       0.08550000       2.90467000       2.91114000      -0.88279691       1.00826946       0.12604779
Cr       4.22425000       0.00016000       8.91588000       0.05232848       0.65592991       0.78989265
O        2.30565000       0.26583000       3.15466000      -0.98428586      -2.15102719      -0.81764441
O        4.02746000      -1.41654000       4.46330000       1.26991287       0.45769852      -0.42803816
O        4.10400000       1.43153000       4.48056000       1.49034216      -0.59252524      -0.15637482
O        2.11976000       2.95967000       3.24395000      -1.04754725       1.55187324      -1.50786387
O        2.30922000       0.06773000       5.76241000      -0.86654454       0.02459573       2.08901621
O        0.05381000       1.62145000       4.47831000       0.35491595       0.02168726      -0.00548194
O        0.02624000       4.35432000       4.27993000       0.63183015      -0.02307644       1.44267493
O        2.02890000       3.19239000       5.88464000      -1.14992077      -1.05145722      -0.33851747
Zn       1.21241000      -0.09658000       1.61927000      -1.04159769       0.36348693      -1.04744086
Zn       3.03074000       2.88024000       7.48760000       0.87760784       0.50339967       0.43432851
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.43566146 magmom=11.9989437 free_energy=-97.43566146 stress="0.010352427444433723 0.002222513294584207 -0.003914290127931444 0.002222513294584207 0.02913608735389681 -0.0045421212527532095 -0.003914290127931444 -0.0045421212527532095 0.014414104980803375" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.14933000      -1.43362000       4.63452000      -2.34405719       0.17816595      -2.26614726
Cr       2.09560000       1.55695000       4.50767000       0.95106729       0.04146330      -0.70894313
Cr       0.04012000       2.93679000       2.87221000       0.50691333       2.25548153       1.90044602
Cr       0.02010000       2.94555000       5.89757000      -1.81512257       1.57259864       1.01238818
O        2.20764000       0.04520000       3.17790000       0.16668263       0.18692502       0.38528197
O        4.02097000      -1.30980000       4.45736000       2.14377706      -1.63898294      -0.50250492
O        0.05163000       4.34196000       1.42461000      -1.18263140       0.37062629      -0.08580807
O        2.00186000       3.10154000       3.09741000       0.37901542      -0.90355351       1.08272592
O        2.33813000       0.15979000       5.89785000      -1.58425694      -0.71190020      -0.08571534
O        4.23338000      -1.34702000       7.46603000       1.07658691      -1.03456637      -0.55980536
O        0.04957000       4.27295000       4.38945000       0.59299706       0.84555087       0.76737448
O        1.96906000       3.09610000       5.89397000       0.69010522      -1.15353018      -0.38748556
Zn       1.12523000       0.03733000       1.58055000      -0.39823099      -0.30254043      -0.53256531
Zn       3.08370000       2.86142000       7.50974000       0.81715417       0.29426202      -0.01924164
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.90069839 magmom=11.9969491 free_energy=-97.90069839 stress="0.03189603463598363 0.012146545772389791 0.0015518504500199983 0.012146545772389791 0.012480776095718698 0.011035861103235492 0.0015518504500199983 0.011035861103235492 0.02208885597914225" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.14435000      -1.48132000       4.58436000      -0.09217128      -0.30496996      -0.12234745
Cr       2.11520000       1.53083000       4.47079000       0.17055950      -1.14160407      -0.25624681
Cr       0.02157000       3.05239000       2.92626000      -0.29990535      -0.59545199       0.83152430
Cr       4.21127000      -0.03117000       8.92895000       0.20380823      -0.93087890       0.48582770
O        2.18446000      -0.07911000       3.24267000       0.16420110       0.86145762      -1.18203494
O        4.23402000      -1.36492000       4.42493000      -1.57325594       0.97447756       0.78985366
O        4.23517000       1.30569000       4.39443000      -0.72477979       1.03275187       0.52996637
O        1.95366000       3.07163000       3.15678000       1.34228971      -0.42761049      -0.52235333
O        2.19291000       0.10363000       5.92693000       0.92146023      -0.65386089      -0.85248169
O        0.13288000       1.59634000       4.40537000      -0.81530801       0.03717126       0.11079075
O        0.15599000       4.31743000       4.56549000      -0.74386307       0.80666205      -1.04352484
O        1.97635000       2.90281000       5.80086000       0.83430448       1.05202314       1.20186481
Zn       1.05226000       0.10838000       1.53625000       0.58052820      -1.50376659       0.24387351
Zn       3.15113000       2.86462000       7.52633000       0.03213199       0.79359938      -0.21471204
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.29078412 magmom=11.9974885 free_energy=-98.29078412 stress="0.020280519312393653 0.007768339606519367 0.0008159781718367715 0.007768339606519367 0.02487360484020864 0.001347562716850749 0.0008159781718367715 0.001347562716850749 0.027608506600173208" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.12787000       4.47555000       4.52997000       0.54679517      -0.23990212       0.06827980
Cr       2.12667000       1.47089000       4.44578000      -0.54264830       0.32194642       0.58035717
Cr       0.00728000       3.09835000       2.99924000       0.16631428      -1.09284621      -0.19819685
Cr       4.19482000      -0.04234000       2.97850000       1.28713984       0.31941642      -0.26558185
O        2.22081000      -0.03790000       3.14448000      -0.38677136      -0.07486168      -0.76050079
O        4.13431000      -1.25931000       4.52316000       0.35054204      -0.98513638      -0.13086308
O        4.07746000       1.38391000       4.45883000       1.19268694       0.27330748      -0.03092757
O        2.07219000       2.98511000       3.16345000      -0.43716442       0.42381652      -0.44356781
O        2.24151000      -0.02354000       5.79531000      -0.45927660       0.52477101       1.25761301
O        0.13982000       1.60708000       4.39978000      -0.71164280       0.36256506       0.63846622
O        0.15096000       4.38676000       4.53732000      -0.29137152      -0.70146013      -0.14875545
O        2.06981000       2.91719000       5.85657000      -0.63755441       0.40172012       0.03378707
Zn       1.02871000       0.09385000       1.51445000       0.09252659      -0.45696749      -0.28944482
Zn       3.19298000       2.90378000       7.52605000      -0.16957545       0.92363097      -0.31066504
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.19393457 magmom=11.9988962 free_energy=-98.19393457 stress="0.019717582106663082 -0.0002187569119720362 -0.0005812024266931558 -0.0002187569119720362 0.02624437530426858 -0.009003915050761925 -0.0005812024266931558 -0.009003915050761925 0.02712806594212912" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.13871000       4.43610000       4.49217000      -0.19709871       0.90634078      -0.01051139
Cr       2.10841000       1.43555000       4.45414000      -0.10121212       0.80269449       0.27024041
Cr       4.23707000       0.06593000       6.04262000      -0.20960791      -0.79090079      -1.30677822
Cr       0.01028000       2.96251000       0.01318000      -0.16701770       1.20455470       0.34070639
O        2.24710000       0.00990000       2.99690000      -0.14952075      -0.19646359       1.43647842
O        4.06669000      -1.27649000       4.56789000       1.25313926      -0.95534270      -0.59841892
O        4.09135000       1.44459000       4.52507000       0.25197815      -0.78641148      -0.26176292
O        2.07023000       2.96927000       3.14125000      -0.41393111      -0.02708195      -0.09016446
O        2.24138000      -0.04367000       5.83040000      -0.75720128       0.50880190       0.17862428
O        0.05459000       1.71242000       4.51932000       0.47761362      -1.33956477      -0.33184584
O        0.12588000       4.30314000       4.47913000      -0.10072232       1.28629916       0.82092272
O        2.01617000       3.01912000       5.87389000       0.23819073      -0.72449440       0.04613822
Zn       1.01654000       0.04915000       1.47995000       0.01561886       0.05982965      -0.30228441
Zn       3.22241000       2.98608000       7.50845000      -0.14022870       0.05173900      -0.19134428
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.04165421 magmom=11.9982 free_energy=-98.04165421 stress="0.017576288434379334 -0.0015612763833434164 0.0048744109036496066 -0.0015612763833434164 0.01593569389824915 0.001568891629903379 0.0048744109036496066 0.001568891629903379 0.0260048136136178" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.14924000       4.44077000       4.44995000      -0.56870412       1.02509749       0.22398557
Cr       2.07665000       1.44856000       4.49042000       0.38903804       0.78444924       0.43680376
Cr       4.20103000      -0.04357000       6.02622000      -0.27983775       0.29760316       0.47690069
Cr       0.07332000       3.04664000       0.07179000      -1.51587013      -0.57045044      -0.49623163
O        2.27888000       0.03452000       3.16498000      -0.54385282      -0.75652489      -0.49588273
O        4.18295000      -1.45576000       4.47903000      -0.97172212       1.37512034       0.57987387
O        4.14891000       1.29538000       4.56524000      -0.14777214       0.77989837       0.08685295
O        1.92520000       2.96021000       3.14986000       1.01628739      -0.06256895      -0.59418857
O        2.14167000       0.05186000       5.87444000       1.02213952      -1.08189648      -0.56874979
O        0.07663000       1.66698000       4.62318000       0.23876155       0.06323569      -0.94569702
O        0.10606000       4.35806000       4.52793000      -0.10598380       0.33498668      -0.31384763
O        1.97035000       3.02877000       5.82982000       1.73357520      -0.31864001       0.62230212
Zn       1.00453000      -0.01705000       1.41936000       0.58477985      -0.66814451       0.90637468
Zn       3.25007000       3.10691000       7.47152000      -0.85083867      -1.20216570       0.08150374
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.12911794 magmom=12.0045086 free_energy=-97.12911794 stress="0.005622323527291356 -0.00939718103768251 -0.003925105982922105 -0.00939718103768251 -0.004187196956257072 0.011459141384070807 -0.003925105982922105 0.011459141384070807 -0.005052132639382975" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.12098000       4.49408000       4.41555000      -0.62080541      -1.60110280       1.24401885
Cr       2.07129000       1.51032000       4.56012000       2.12394658      -0.35275215      -0.56368380
Cr       4.15164000      -0.16498000       6.02195000       1.49767187       1.67196889       0.60484107
Cr       0.07146000       3.12564000       0.10656000      -0.32408700      -1.82133803      -1.54901904
O        2.24593000      -0.02628000       3.32760000      -0.10785989       1.43967085      -3.29180408
O        4.14495000      -1.41041000       4.45949000       0.35197255      -0.46895197       0.13722758
O        4.15762000       1.20762000       4.63436000      -0.00621996       2.18078721      -0.08207141
O        1.89410000       2.95288000       3.11782000       1.11504138       0.14116034      -0.08683516
O        2.21054000      -0.02375000       5.80326000      -0.68696954      -0.56333499       1.37434912
O        0.20002000       1.65058000       4.56761000      -1.67872452       0.53915541       0.58029563
O        0.09894000       4.45506000       4.57211000      -0.07142693      -0.75514819      -0.03562347
O        2.15397000       2.99011000       5.84911000      -1.18569379       0.73484420       0.08367366
Zn       1.01697000      -0.13053000       1.38197000       0.08253978       0.51086421       0.75514362
Zn       3.23772000       3.19789000       7.42799000      -0.48938511      -1.65582299       0.82948743
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.21868946 magmom=11.9987699 free_energy=-97.21868946 stress="0.010482857777324023 -0.015156732968600314 0.004879763378457108 -0.015156732968600314 0.014233337107748665 0.0007563908150119476 0.004879763378457108 0.0007563908150119476 0.018991712115238975" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.05267000       4.49782000       4.42081000       1.22803128       0.51175958      -0.51497141
Cr       2.17265000       1.56037000       4.60536000      -0.59533954      -1.07080926      -1.37325454
Cr       4.19236000      -0.18585000       6.04163000       1.10205425       2.62393654      -0.49200125
Cr       0.02763000       3.10883000       0.05875000      -0.84992125      -0.70681129       0.57299121
O        2.20732000       0.06609000       3.01470000       0.35458984      -0.11376107       1.57411256
O        4.09027000      -1.33651000       4.49366000       0.50357028      -0.71909485      -0.57316371
O        4.10365000       1.40516000       4.67260000      -0.50911022      -1.85046949      -0.41854283
O        2.05432000       2.98142000       3.12463000      -0.48575491      -0.15147386       0.11222042
O        2.23574000      -0.20104000       5.89447000      -0.25680225       1.61241463      -0.47696761
O        0.14603000       1.76712000       4.59976000       0.12109871      -1.71497359       0.52182778
O        0.11775000       4.38255000       4.61012000      -0.70394623       0.61317275      -1.11584433
O        2.11237000       3.06212000       5.84197000      -0.76520682      -0.01932098       0.42521287
Zn       1.04720000      -0.23155000       1.38668000       0.58829482       2.12127987       0.77042495
Zn       3.19314000       3.20511000       7.42494000       0.26844204      -1.13584894       0.98795590
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.47275508 magmom=11.9981877 free_energy=-97.47275508 stress="-0.007368141961842813 -0.008733288083440744 0.0037713123269661436 -0.008733288083440744 0.02588238035784975 -0.013578121449018214 0.0037713123269661436 -0.013578121449018214 0.02869492194128015" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.04793000       4.52544000       4.41791000       1.17144565       0.84455895       0.77768884
Cr       2.22627000       1.55871000       4.57602000      -3.48524751      -0.48414471       0.04692816
Cr       0.05531000       2.92366000       3.03939000      -0.98017479      -0.36271591      -0.03293930
Cr       4.17049000       0.04321000       3.01963000       0.85153533      -0.13226184      -0.08009570
O        2.25850000       0.14558000       2.98501000      -1.21149225      -0.75091056       1.55417954
O        4.11128000      -1.34229000       4.47311000       0.11502929      -0.57484197       0.23870655
O        4.04017000       1.30577000       4.60395000       2.66919376       0.45481624      -0.30281732
O        2.10756000       2.99153000       3.20523000      -0.63227550      -0.02661287      -0.86290477
O        2.24999000      -0.09597000       5.86131000      -0.08037431       0.76530560      -0.25575153
O        0.09518000       1.66998000       4.66276000       0.63687976      -0.29271144      -1.54911318
O        0.06788000       4.36174000       4.47143000      -0.28187947       0.59365908      -0.26406747
O        1.90127000       3.11710000       5.84281000       1.52344048      -0.43821523       0.71887084
Zn       1.09682000      -0.23531000       1.43346000      -0.21003889       1.33648836       0.11837765
Zn       3.15768000       3.14682000       7.47248000      -0.08604156      -0.93241369      -0.10706233
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.73196015 magmom=11.9987021 free_energy=-97.73196015 stress="0.02611951900103522 -0.00665470738468037 0.002729780046232466 -0.00665470738468037 0.011158842038946324 0.0010926863788125 0.002729780046232466 0.0010926863788125 0.010625910126874324" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.10489000      -1.41539000       4.46666000      -0.37771461      -1.26804656       1.39072274
Cr       2.12125000       1.54120000       4.54477000       0.65430028       0.92069168       0.14356973
Cr       0.08866000       3.00813000       3.01756000      -1.49839244      -1.07187292      -1.33929079
Cr       4.13662000      -0.03360000       2.98415000       1.87393140       0.35207176      -0.23617107
O        2.18184000       0.07426000       3.24327000      -0.21941631      -0.21827554      -2.00291326
O        4.12671000      -1.39444000       4.47521000       0.17219101      -0.19795444       0.02177045
O        0.04000000       4.23978000       1.48681000      -1.01799164       1.08904676      -0.11369121
O        2.01879000       3.00536000       3.19773000       0.84339922       0.35514658      -0.51947623
O        2.27789000       0.10186000       5.77183000      -0.36277664      -1.28290722       1.84833503
O        0.15486000       1.59265000       4.49425000      -0.87058475       0.56580910       0.14966789
O        0.02393000       4.41316000       4.32421000       0.48111894       0.06721610       1.67881053
O        1.91584000       3.08397000       5.89351000       0.43406338      -0.18800636      -0.48193024
Zn       1.13221000      -0.16846000       1.48123000      -0.06795114       1.18918871      -0.20074899
Zn       3.12476000       3.05297000       7.51131000      -0.04417669      -0.31210765      -0.33865458
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.27469927 magmom=11.9986286 free_energy=-98.27469927 stress="0.03537547754984692 -0.0007241859885713794 0.001831582256227615 -0.0007241859885713794 0.03306839296752769 0.001721063248709215 0.001831582256227615 0.001721063248709215 0.021365171676832898" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.12945000      -1.43579000       4.56161000      -0.64918700      -0.68878906      -0.52295238
Cr       2.06938000       1.55130000       4.52714000       1.39765780      -0.65349678      -0.90925056
Cr       0.04061000       3.02684000       2.94379000      -0.04781862       0.23417940       0.05821356
Cr       4.20932000      -0.06379000       8.95297000      -0.20061058       1.01183809       0.07375306
O        2.13169000      -0.00750000       3.20145000       0.90843525       0.44806993      -0.22483693
O        4.12804000      -1.40456000       4.46958000       0.32266075       0.25418101       0.11890158
O        0.02003000       4.30815000       1.39978000      -1.13666422       0.20288524       0.46822594
O        2.02382000       3.06460000       3.15281000       0.14393500      -0.26281132       0.14362837
O        2.26055000       0.07267000       5.90310000       0.02796962      -0.08034043      -0.52556395
O        0.11237000       1.66902000       4.40259000      -0.63728548      -0.55846943       0.59149268
O        0.09785000       4.38861000       4.45931000      -0.17021213      -0.19529929       0.32104009
O        1.98808000       3.02030000       5.83258000       0.14674069      -0.10453590       0.59388108
Zn       1.15044000      -0.07207000       1.50590000      -0.63283227       0.32710922       0.12710980
Zn       3.10313000       2.97519000       7.52090000       0.52721120       0.06547931      -0.31364236
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.08444716 magmom=11.9996616 free_energy=-98.08444716 stress="0.01664570339734669 0.001711587826459938 0.0009070689530311239 0.001711587826459938 0.023154883967459277 0.0010806486360632832 0.0009070689530311239 0.0010806486360632832 0.01484280978842754" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.11972000      -1.49643000       4.60974000       0.56726434       0.25997761      -1.56419945
Cr       2.09361000       1.52742000       4.46243000      -0.43706497      -0.75412066      -0.36116157
Cr       4.23335000       0.05028000       5.89164000       0.67295419      -0.05992824       1.92844854
Cr       0.02522000       2.96385000       5.94829000      -0.99699066      -0.28133634       0.87369585
O        2.27060000      -0.00673000       3.14187000      -0.80992912      -0.09361686       0.11595238
O        4.14712000      -1.32206000       4.48478000       0.30097256      -0.73413931       0.09159036
O        4.03146000       1.37193000       4.41929000       1.64372017       0.63885136       0.32653064
O        2.02150000       3.06567000       3.17227000      -0.14359607      -0.29053519      -0.48163581
O        2.26854000       0.00968000       5.88654000      -0.74485504       0.38321940      -0.11995929
O        0.02145000       1.68804000       4.43311000       0.53301714      -0.79568649      -0.15078779
O        0.15837000       4.31565000       4.61438000      -0.78488677       1.29376113      -1.57993242
O        2.04014000       2.94230000       5.83114000       0.08514713       0.18910562       0.80339263
Zn       1.13355000       0.02685000       1.53065000      -0.55544066      -0.17069307      -0.01941120
Zn       3.11214000       2.91489000       7.51442000       0.66968776       0.41514104       0.13747713
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.11634799 magmom=11.9988768 free_energy=-98.11634799 stress="0.016304920850084597 0.010887024978114073 -0.0012987955965559925 0.010887024978114073 0.028989573738011695 -0.004200030091963254 -0.0012987955965559925 -0.004200030091963254 0.03248630647475742" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.13531000       4.44136000       4.55680000       0.35504403       0.39195380      -0.49892425
Cr       2.10555000       1.45667000       4.37042000      -0.69891809       0.68074928       2.06665013
Cr       4.21559000       0.06675000       5.95925000      -0.28491061      -0.11273002       0.84756197
Cr       0.02352000       2.99427000       5.98309000       0.52060603      -0.13778834       0.11280268
O        2.31663000      -0.02392000       3.14154000      -1.01199178      -0.48407759      -0.80742890
O        4.18857000      -1.29169000       4.53393000      -0.45251061      -0.26892573      -0.34045444
O        4.06816000       1.49872000       4.53104000       1.00248741      -0.74870233      -0.58317819
O        1.95412000       2.98969000       3.15533000       0.64606412       0.32458606      -0.62921241
O        2.19240000       0.00094000       5.76428000       0.00127417       0.08878243       1.03445419
O        0.06038000       1.61189000       4.47470000       0.07310461       0.28973451      -0.11463054
O        0.12241000       4.38774000       4.51214000       0.29427436      -0.86567584       0.04897712
O        2.04527000       2.90777000       5.90039000      -0.53304457       0.49373481      -0.80408572
Zn       1.07908000       0.12792000       1.55652000       0.22061548      -0.79951972      -0.47278374
Zn       3.16294000       2.87441000       7.51406000      -0.13209457       1.14787867       0.14025210
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.33152987 magmom=11.9983029 free_energy=-97.33152987 stress="0.013783136517728922 0.01007211201343227 -0.004776886998999206 0.01007211201343227 0.01569764602946327 -0.0020524023302487576 -0.004776886998999206 -0.0020524023302487576 0.022401763609606655" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.17755000       4.39855000       4.43967000      -0.94758681       0.98378691       0.24750458
Cr       2.07390000       1.39567000       4.37179000       0.95529630       1.02721985       1.31015268
Cr       4.18180000       0.06632000       6.09875000      -0.32377559      -1.72908511      -3.32032315
Cr       0.03519000       3.01386000       0.04716000      -0.11292817       0.44358823      -0.47051908
O        2.21223000      -0.10365000       3.06556000       0.73850751       0.60370356       0.31155465
O        4.11061000      -1.24971000       4.53752000       0.23946937      -0.52178961       0.02017495
O        0.08045000       4.43467000       1.57728000      -1.80523778      -0.77049378      -0.76460802
O        1.95953000       2.92217000       3.05894000       0.76577748      -0.01148130       0.21890542
O        2.11651000       0.00244000       5.75772000       0.60847315      -0.17995342       0.76314032
O        0.16276000       1.60654000       4.51926000      -1.56334833      -0.25446174      -0.10737751
O        0.15732000       4.32696000       4.38645000      -0.23495125       1.35002106       2.55573464
O        1.93676000       2.98203000       5.79540000       1.77001778      -0.54198013       0.48552064
Zn       1.01375000       0.22097000       1.56210000       0.37314229      -1.26024216      -0.78044841
Zn       3.23059000       2.88718000       7.51997000      -0.46285593       0.86116764      -0.46941172
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.23013274 magmom=12.000071 free_energy=-97.23013274 stress="0.019147791424319854 0.005053130987492188 -0.0015331636900140693 0.005053130987492188 -0.009090732258174767 0.009514926826474387 -0.0015331636900140693 0.009514926826474387 0.01251798456526323" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.16393000       4.40567000       4.31647000      -1.30899116       0.10545230       1.53071301
Cr       2.07091000       1.38568000       4.47407000       0.80992759       1.01569296      -0.12781199
Cr       4.12795000      -0.01428000       6.09488000       1.16209287      -0.09944421      -0.54275483
Cr       0.06464000       3.04870000       0.08220000       0.25520456      -1.57502247      -2.23336622
O        2.22935000      -0.05686000       3.07971000      -0.30174449       0.49541775      -0.24359599
O        4.02940000      -1.26590000       4.51602000       1.31086237      -0.97594794       0.23727661
O        0.00517000       4.17641000       1.50816000      -0.90373945       3.17269334       1.73976173
O        2.07310000       2.85784000       3.05392000      -0.75737357       0.17220570       0.38165679
O        2.18763000      -0.00925000       5.87004000      -0.64926597      -0.09190513       0.22271213
O        0.07756000       1.61545000       4.53908000       0.18209972      -0.01395617      -0.03211524
O        0.18925000       4.32619000       4.61509000      -0.71021587       0.33458749      -1.49649856
O        2.07214000       2.99033000       5.71043000       0.46954080      -0.67610593       1.22546083
Zn       0.95911000       0.25771000       1.52559000       1.03554092      -1.77877594      -0.17390285
Zn       3.28666000       2.95939000       7.50078000      -0.59393833      -0.08489175      -0.48753543
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.13534434 magmom=11.9993337 free_energy=-97.13534434 stress="0.016943639126655766 0.0095472742152249 -0.0002624203502545579 0.0095472742152249 -0.005880472569432216 -5.7093986276197706e-05 -0.0002624203502545579 -5.7093986276197706e-05 0.02259644901192157" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.08462000       4.42347000       4.28191000       0.69395253       0.63845798       2.32258693
Cr       2.11060000       1.43202000       4.57950000      -0.44980967      -0.10989352      -0.77261502
Cr       4.12841000      -0.11055000       6.02997000       1.12384670       1.36008074       0.42730830
Cr       0.10124000       3.03218000       6.02854000      -0.94657305      -0.02448522       0.99638865
O        2.24429000       0.05978000       3.13279000      -0.34665262      -0.90801586      -0.42564720
O        4.07810000      -1.36179000       4.51190000      -0.49028222       0.83832402      -0.55025031
O        3.99380000       1.31890000       4.61002000       2.53375271       0.00438423      -0.48108241
O        2.04700000       2.85792000       3.16995000      -0.56592003       0.44186476      -1.17237359
O        2.20604000      -0.02011000       5.98009000      -0.74348882      -0.46512615      -0.82713317
O        0.05120000       1.66719000       4.54368000       0.64816184      -0.21884223       0.54906368
O        0.13439000       4.35371000       4.63569000       0.11504060      -0.10594074      -1.44783994
O        2.25408000       2.90067000       5.81498000      -1.95766104       1.25951861       0.44762026
Zn       0.96080000       0.19166000       1.47699000       1.14701873      -1.99290645       0.48072086
Zn       3.31011000       3.02993000       7.45916000      -0.76138566      -0.71742018       0.45325296
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.87824335 magmom=12.0006094 free_energy=-97.87824335 stress="0.006421799779391713 -2.3602591318002086e-05 0.0031889028173740785 -2.3602591318002086e-05 0.023400897062946336 -0.0035862900478044473 0.0031889028173740785 -0.0035862900478044473 0.026353964245787603" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.04802000       4.46833000       4.37282000       0.71581877       0.40297610       1.18465377
Cr       2.14392000       1.47905000       4.61933000      -0.09353672       0.21718684      -1.16394407
Cr       4.18577000      -0.12129000       5.99499000       0.25317822       1.63321764       0.47038538
Cr       0.07382000       3.02069000       6.01943000      -1.57359217       1.33040485       0.62051890
O        2.21948000       0.01367000       3.16718000      -0.08974104       0.45735621      -0.54214330
O        4.04366000      -1.30088000       4.44131000       0.86983660      -1.29424138       0.23642841
O        4.10754000       1.45109000       4.64064000       0.22584464      -1.21224745      -0.77540799
O        1.92202000       2.95175000       3.15438000       1.19088842      -0.41314387      -0.68199105
O        2.16153000      -0.07619000       5.88751000       0.22180134       0.06960507      -0.33984322
O        0.15861000       1.70433000       4.60697000      -0.72192324      -1.47380616      -0.59781736
O        0.11689000       4.31446000       4.41747000      -0.83969168       0.34107410       0.78584207
O        2.03968000       2.98923000       5.93104000       0.15185652       0.34411860      -0.43719821
Zn       1.01434000       0.04316000       1.46046000       0.12376208       0.08617083       0.64528378
Zn       3.29398000       3.05670000       7.44412000      -0.43450174      -0.48867140       0.59523289
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.10315098 magmom=11.9971226 free_energy=-98.10315098 stress="0.02120062682792082 -0.006983428146900095 0.0008439997953064626 -0.006983428146900095 0.02069970027614074 -0.006911860438002467 0.0008439997953064626 -0.006911860438002467 0.02884931907627047" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.05575000       4.51750000       4.48257000       0.33828290      -0.94928403      -1.21721172
Cr       2.15528000       1.52338000       4.58310000      -0.57518950       0.27414930      -1.09064157
Cr       0.00948000       2.94062000       2.99075000       0.01236158      -0.66066926      -0.18021438
Cr       4.20786000       0.05580000       3.03923000      -0.46840640      -1.02609468      -1.03110608
O        2.20196000       0.01764000       3.16077000      -0.16469297       0.35443694      -0.26646398
O        4.11623000      -1.37900000       4.43311000       0.03686635      -0.30276849       0.58262160
O        4.20769000       1.31678000       4.53810000      -0.87780123       0.56199724       0.10469625
O        1.97827000       2.98784000       3.09349000       0.67164596      -0.13778218       0.61471608
O        2.19571000      -0.06886000       5.75864000       0.06854527       0.91602629       1.84996205
O        0.16594000       1.59546000       4.57545000      -0.31407190       0.72551429      -0.48003706
O        0.03588000       4.31609000       4.38137000      -0.03613713       0.63243204       0.99209028
O        1.88320000       3.10228000       5.90423000       1.89307142      -0.60065664      -0.14570355
Zn       1.06512000      -0.06490000       1.47593000       0.23395187       0.68079251       0.09025733
Zn       3.25781000       3.05222000       7.45978000      -0.81842622      -0.46809334       0.17703475
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.25559543 magmom=11.997645 free_energy=-98.25559543 stress="0.035674658847200176 -0.0030154506483733605 4.867580077473566e-05 -0.0030154506483733605 0.0242093795131229 0.0067549486551589065 4.867580077473566e-05 0.0067549486551589065 0.018583955572346846" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.08625000      -1.47310000       4.52013000       0.41791355       0.39583552      -0.00442721
Cr       2.12813000       1.56302000       4.50290000      -0.00879679      -0.67405556       0.73341213
Cr       0.05880000       2.97032000       2.98354000      -0.78488230      -0.09389571      -0.01569113
Cr       4.11793000       0.02395000       2.99961000       1.99557161      -1.14493963      -0.69876005
O        2.18310000       0.06508000       3.15526000      -0.45516468      -0.63328027      -0.03577742
O        4.14798000      -1.43491000       4.51754000      -0.30853448       0.58118912      -0.29727728
O        4.11114000       1.25593000       4.47782000       0.69833457       1.49708164       0.39042743
O        2.09005000       3.00102000       3.17145000      -0.47067796       0.58601998      -0.59786407
O        2.25957000       0.05623000       5.87395000      -0.21658481      -0.50295264      -0.10467470
O        0.13913000       1.65604000       4.46439000      -0.53292694      -0.02328462       0.44782325
O        0.01866000       4.36133000       4.51478000       0.64079553       0.00490198      -0.32960207
O        2.02382000       3.07947000       5.81612000      -0.39332362      -0.50334247       0.87056184
Zn       1.11238000      -0.11254000       1.49227000      -0.46819345       0.45641031      -0.16955623
Zn       3.19406000       3.02915000       7.47981000      -0.11353023       0.05431235      -0.18859448
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.96096338 magmom=11.99923 free_energy=-97.96096338 stress="0.023410661067611555 -0.0031406482622917575 0.0007721048565683828 -0.0031406482622917575 0.019269610041235223 0.0006534550351116945 0.0007721048565683828 0.0006534550351116945 0.01153883622441634" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.14369000      -1.45910000       4.55908000      -0.47584565       0.03740706       0.69271746
Cr       2.09847000       1.56221000       4.46180000       0.76952214      -0.71204232       0.82848375
Cr       0.05419000       3.00455000       2.96783000      -0.55446029       1.76062010      -0.06318444
Cr       4.14306000      -0.06507000       8.92002000       1.13132316       1.48849669       1.92013521
O        2.15697000       0.00091000       3.19034000       0.16773094       0.13866427      -0.47280899
O        4.09477000      -1.32870000       4.54980000       1.00603701      -0.53928908      -0.79745420
O        4.09314000       1.41367000       4.47926000       0.28150295      -0.84345500      -0.26656546
O        2.06677000       3.10273000       3.19828000      -0.08245492      -0.52074290      -1.02060715
O        2.31080000       0.09396000       5.93716000      -0.74427545      -0.33308487      -0.66362365
O        0.06154000       1.74496000       4.43219000       0.04891730      -1.90298458       0.18662850
O        0.15352000       4.36467000       4.59958000      -0.74712128       0.50187563      -0.83248095
O        2.08577000       2.96550000       5.82499000      -0.89543047       0.45759946       0.56181766
Zn       1.13421000      -0.13075000       1.50022000      -0.49225766       0.70845584      -0.08191484
Zn       3.12163000       3.00275000       7.49168000       0.58681224      -0.24152031       0.00885709
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.63861051 magmom=11.9981594 free_energy=-97.63861051 stress="0.0024306515083558507 -0.001869939126002256 0.0036762218244446878 -0.001869939126002256 0.028699068675113203 -0.0028383261626482473 0.0036762218244446878 -0.0028383261626482473 0.01975733074559167" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.19651000      -1.44630000       4.64326000      -0.79493882      -1.40818340      -2.14057675
Cr       2.11080000       1.50821000       4.46625000      -0.96914379       0.21132757      -0.98161199
Cr       4.23712000       0.15894000       5.94037000       0.77109308      -0.97756529       0.99796320
Cr       0.02769000       2.90273000       5.92635000      -1.67793478       1.49572280       0.08855759
O        2.22665000      -0.07218000       3.19682000      -0.03880940       0.79264107      -0.69793018
O        4.18269000      -1.21994000       4.45624000       0.30904902      -1.76393644       1.24572592
O        4.09776000       1.43663000       4.43541000       0.21898708      -0.10753247      -0.12940161
O        1.94608000       3.13896000       3.09712000       0.70658733      -0.87709125       0.96832471
O        2.25762000       0.05367000       5.82369000      -0.41031898       0.55219304       1.28376790
O        0.00460000       1.57594000       4.45440000       0.87073066       0.74476813      -0.39966111
O        0.21538000       4.41104000       4.53919000      -1.27560405      -0.10861908      -0.11945210
O        1.93754000       2.89111000       5.89336000       1.45230144       0.64089730      -0.46489930
Zn       1.13301000      -0.10680000       1.50663000      -0.06614396       0.90123306       0.21263769
Zn       3.05521000       2.94927000       7.50875000       0.90414518      -0.09585506       0.13655604
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.14953544 magmom=11.9994753 free_energy=-97.14953544 stress="0.01466791001997375 0.005124187260890532 0.0020731687860614675 0.005124187260890532 0.026779846368358645 -0.004705271255447345 0.0020731687860614675 -0.004705271255447345 0.007923490216491368" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.20962000      -1.50268000       4.62474000       0.07123038       0.03063737      -1.97527807
Cr       2.07616000       1.44355000       4.41834000      -0.59221705       0.68908674      -0.41851130
Cr       4.20681000       0.30757000       5.96135000       0.16413956      -4.38370847      -0.30356003
Cr       0.09108000       2.95040000       5.96685000      -1.55297371      -0.76904310      -0.46629564
O        2.35073000      -0.02829000       3.11650000      -0.83103854      -0.67602380       0.01899762
O        0.09295000       1.64876000       1.51119000      -1.64789748       0.69100876       0.17867638
O        4.10632000       1.36794000       4.37242000       0.69082368       1.19276494       0.13806520
O        1.88566000       2.99307000       3.16678000       1.35756779       0.86984693      -0.18455471
O        2.14368000       0.06093000       5.81550000       1.05831490      -0.36901860       0.45910154
O        0.13489000       1.51138000       4.44622000      -1.00215607       1.01481090       0.38787917
O        0.07653000       4.42335000       4.43151000       0.70407147       0.39183323       1.71115041
O        1.99507000       2.93821000       5.82534000       1.17918149       0.24719698       0.21310822
Zn       1.12394000      -0.01641000       1.52775000      -0.13563338       0.02943598       0.09542107
Zn       3.01663000       2.87181000       7.54358000       0.53658697       1.04117215       0.14580015
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.25527012 magmom=11.9985322 free_energy=-97.25527012 stress="0.02407179304035941 0.005794193074272077 0.004126651771200281 0.005794193074272077 0.016502517011387913 -0.0032346187634496285 0.004126651771200281 -0.0032346187634496285 0.006684031923180089" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.22313000      -1.56137000       4.48991000      -0.46012179       1.59435482       0.73980376
Cr       2.00854000       1.40918000       4.34825000       2.10713104       0.65652927       2.01293805
Cr       4.20070000       0.23242000       5.98113000       0.26309553      -2.34401362       0.14163230
Cr       0.05711000       2.97565000       5.98871000       1.08282609       0.27407801       0.09118227
O        2.34481000      -0.05971000       3.07506000      -0.98463619      -0.18995612       0.06223684
O        4.15887000      -1.34578000       4.59996000       0.80957768       0.70661406      -0.71629205
O        4.20651000       1.40880000       4.38164000      -0.36861061      -0.02394515       0.54078732
O        2.01297000       2.98336000       3.22136000      -0.43246836       0.35764439      -1.63538074
O        2.24201000       0.02551000       5.83906000      -0.31404614       0.18968697      -0.33824375
O        0.14605000       1.67534000       4.52707000      -1.38768665      -0.38376278      -0.47681706
O        0.06762000       4.38741000       4.54927000       0.78834961       0.05959428      -0.11623050
O        2.25910000       3.02547000       5.74914000      -1.64209504      -1.34878097       1.21172290
Zn       1.10791000       0.08473000       1.55334000      -0.22544318      -0.55209997      -0.72258632
Zn       3.00665000       2.83966000       7.58448000       0.76412800       1.00405681      -0.79475301
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.55259905 magmom=12.0003673 free_energy=-97.55259905 stress="0.029657993952173393 0.0033452903259340834 0.005536809665572671 0.0033452903259340834 0.012506586109086233 0.0018357777175224154 0.005536809665572671 0.0018357777175224154 -0.005469491650442638" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.20978000      -1.54672000       4.42407000      -1.10255583       0.40914582       1.76589118
Cr       2.04396000       1.42534000       4.38995000       1.07649818       1.13381308       1.34420555
Cr       4.21048000       0.04866000       6.00257000       0.53279044       1.03255881       0.56237223
Cr       0.06747000       3.01028000       6.00801000       0.32793725       0.56684541       0.29926500
O        2.22860000      -0.07756000       3.10852000       0.16046908       0.80265442      -0.37316690
O        4.10804000      -1.21694000       4.53340000       1.68282968      -1.89408767      -0.43009707
O        4.22077000       1.39791000       4.49505000      -0.60569728       0.17374006      -0.27744762
O        2.01971000       3.03661000       3.10605000      -0.68458613      -0.99199558       0.58266598
O        2.29526000       0.02902000       5.77656000      -1.56512191      -0.06526632       0.66997906
O        0.00723000       1.75184000       4.52497000       0.62867757      -1.71765250      -0.52455063
O        0.20654000       4.32851000       4.61916000      -0.72593850       1.00902244      -1.31306591
O        2.17176000       2.93276000       5.80771000      -0.93533617      -0.08716785      -0.15757380
Zn       1.08335000       0.13863000       1.54222000      -0.32144747      -0.73884795      -0.76634410
Zn       3.04170000       2.85985000       7.57535000       1.53148109       0.36723783      -1.38213297
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.94916983 magmom=12.0001369 free_energy=-97.94916983 stress="0.015162952844655566 0.014020158906565416 0.0016082060720081133 0.014020158906565416 0.019703750878749562 0.004424412526042522 0.0016082060720081133 0.004424412526042522 0.024414575142451114" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.14811000      -1.50663000       4.45572000       0.24604671       0.19307478      -0.00662356
Cr       2.12283000       1.48453000       4.49292000      -0.75167767      -0.65544572      -0.45664638
Cr       4.22811000      -0.05297000       6.03274000      -0.79099734       0.80288691      -0.74548941
Cr       0.08044000       3.06084000       6.02438000      -2.05163802      -0.57812234      -0.56246622
O        2.20644000       0.02204000       3.14559000       0.57933959      -0.29977281      -0.33570209
O        0.02687000       1.67858000       1.43341000      -1.84473975       0.58765980       0.64663969
O        4.12245000       1.36809000       4.54361000       0.53797615       0.37343934      -0.18176879
O        1.92221000       2.94843000       3.13441000       1.46500893       0.30348604      -0.27654602
O        2.15638000       0.01862000       5.80183000       0.67808060      -0.77380739       0.56590020
O        0.03109000       1.59404000       4.44983000       0.23046074       0.00623547       0.65206766
O        0.20332000       4.37613000       4.48447000      -1.11005747      -0.17559378       0.16195580
O        1.94458000       2.87228000       5.82858000       1.96804093       1.41233328       0.61182396
Zn       1.05505000       0.13809000       1.50027000       0.66387701      -1.65884580       0.05350609
Zn       3.13104000       2.89584000       7.51029000       0.18027960       0.46247221      -0.12665094
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.35705067 magmom=11.998887 free_energy=-98.35705067 stress="0.017583816368468133 0.004292613049468859 6.123020940788404e-05 0.004292613049468859 0.029273432704679747 -0.005246213145840956 6.123020940788404e-05 -0.005246213145840956 0.03153519463089646" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.10014000      -1.46754000       4.47904000      -0.09257853      -1.00494883      -0.56106705
Cr       2.14685000       1.50227000       4.55635000      -0.65394619      -0.04849316      -0.36450296
Cr       4.21757000      -0.08174000       6.02251000       0.45409650       0.40654556      -0.30249962
Cr       0.00570000       3.06681000       0.01650000       0.03701807      -0.71159293      -0.45873690
O        2.28451000       0.04769000       3.16073000      -1.01564563      -0.15123935      -0.55132080
O        4.09635000      -1.30542000       4.46265000       0.54684616      -0.79049367       0.16012422
O        4.10506000       1.36291000       4.52965000       0.84055003       0.33334270       0.21276017
O        2.01704000       2.92685000       3.16894000       0.08354897       0.54423764      -0.36355718
O        2.18384000      -0.08925000       5.86615000       0.23386578       0.81634631       0.26394317
O        0.13178000       1.53869000       4.48043000      -0.16355404       0.86400614       0.47112866
O        0.07603000       4.33419000       4.40885000       0.25163529      -0.14371996       0.74836284
O        2.00268000       3.03650000       5.87815000       0.06494839      -0.10102652      -0.18359959
Zn       1.05647000       0.06984000       1.47189000      -0.16965956      -0.31370417       0.50593690
Zn       3.20566000       2.94399000       7.45468000      -0.41712525       0.30074023       0.42302814
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.01227687 magmom=12.0000272 free_energy=-98.01227687 stress="0.019476644737468886 -0.002082098918865962 0.00044399032588854516 -0.002082098918865962 0.020521824244060273 -9.493462083103691e-05 0.00044399032588854516 -9.493462083103691e-05 0.021832959173086447" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.05185000       4.51483000       4.47053000       0.27917895       0.07794062      -0.02414069
Cr       2.13879000       1.51863000       4.58219000       1.07369989       0.50986594      -0.45539448
Cr       4.23762000      -0.07785000       5.99434000       0.96413449       0.50508325       0.03707045
Cr       4.16394000       0.03031000       2.99027000       1.10637990      -0.22626632       1.11060653
O        2.20733000       0.03880000       3.13313000      -0.66059231       0.17367653       0.17478620
O        3.99352000      -1.35559000       4.51996000       1.72692239      -0.47338089      -0.62561935
O        4.18384000       1.35284000       4.53254000      -0.60696341      -0.23884661      -0.00126863
O        2.10526000       2.99739000       3.17798000      -0.59809639      -0.30183959      -0.53699168
O        2.28625000      -0.04913000       5.90840000      -1.17555576       0.67454461      -0.21118600
O        0.20743000       1.68171000       4.58337000      -1.19830827      -1.17350983      -0.53101994
O        0.02626000       4.23708000       4.47812000       0.13466068       1.67127817      -0.25445233
O        2.06709000       3.16407000       5.85717000      -0.61853548      -1.58806859       0.53102349
Zn       1.05509000      -0.01997000       1.47115000      -0.18097308       0.36237532       0.20440461
Zn       3.25675000       3.00623000       7.42501000      -0.24595160       0.02714739       0.58218182
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.86642417 magmom=11.9995951 free_energy=-97.86642417 stress="0.04635192339963023 -0.006090570510963731 -0.0027145666173984907 -0.006090570510963731 0.010868662520680817 0.00025877845464564154 -0.0027145666173984907 0.00025877845464564154 0.019809177726081574" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.02573000       4.48696000       4.46661000       1.08559041       1.15775012       1.13309458
Cr       2.17459000       1.57397000       4.57299000      -1.03295817      -0.66846294      -0.93417172
Cr       0.07380000       2.96013000       2.96474000      -1.24104248      -0.40482240       0.82383525
Cr       4.12804000      -0.03512000       3.02043000       0.68182225       0.27787749       0.02033066
O        2.03401000       0.05221000       3.19760000       1.22829325      -0.44098177      -0.11372356
O        4.17366000      -1.46279000       4.48076000      -1.08042453       0.93827549       0.15977275
O        4.14028000       1.24864000       4.52859000       0.35135890       1.12989569      -0.50000079
O        2.04296000       3.04616000       3.13862000       0.18745664      -0.30243834      -0.30186119
O        2.24870000       0.15101000       5.86687000      -0.04240820      -1.83875725       0.51259400
O        0.10924000       1.69693000       4.58103000       0.16531551      -0.25940875      -1.04487634
O        0.04932000       4.37625000       4.55041000       0.01804388      -0.31886807      -0.44162697
O        1.97951000       3.00942000       5.85141000       0.20324049       0.76842793       0.77997549
Zn       1.04130000      -0.11844000       1.48310000       0.31539751       0.52167664      -0.26381852
Zn       3.30425000       3.09041000       7.42330000      -0.83968545      -0.56016383       0.17047635
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.25344748 magmom=12.0029473 free_energy=-97.25344748 stress="0.006312091855984222 -0.014552621656879441 -0.0004860430428769867 -0.014552621656879441 -0.0025816714813468333 0.01526775546617688 -0.0004860430428769867 0.01526775546617688 0.013070917193600833" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.05963000       4.51917000       4.53471000       0.47852137      -0.22883663       1.12830621
Cr       2.16212000       1.59762000       4.51136000      -1.54189522      -1.35887981      -0.04909972
Cr       0.08903000       3.00150000       2.96315000      -2.49343407       0.90611437      -0.30380736
Cr       4.13731000      -0.10670000       3.06025000       0.58141653       1.35435527      -2.15757972
O        2.10671000      -0.02866000       3.29146000       0.33430514       0.51816748      -1.99742643
O        4.20030000      -1.37295000       4.46783000      -0.77369641      -1.19057585       1.02862746
O        4.08691000       1.27046000       4.44509000       0.57755166       0.87813266       0.43330184
O        1.96471000       3.06755000       3.09646000       1.88675389       0.00574470       0.29681423
O        2.18521000       0.07977000       5.83825000       0.40733358      -0.64175546       0.61220276
O        0.04861000       1.73808000       4.36949000       0.85005594      -0.15677707       1.48233304
O        0.13784000       4.48391000       4.54160000      -1.00930923      -1.05581811      -0.23095809
O        1.87240000       2.90292000       5.93674000       1.28637017       1.23190528      -0.25955155
Zn       1.03979000      -0.21661000       1.48710000       0.65323816       1.38197822      -0.03683699
Zn       3.31206000       3.16251000       7.43474000      -1.23721152      -1.64375507       0.05367431
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.23251928 magmom=11.9989998 free_energy=-97.23251928 stress="-0.019071453454827494 -0.011172789739661642 -0.0018599451466917824 -0.011172789739661642 0.015028223129343519 -0.01995995182730356 -0.0018599451466917824 -0.01995995182730356 0.02143454098890319" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.11818000      -1.44580000       4.66249000      -0.72655113      -2.51477784      -3.02654793
Cr       2.06464000       1.54213000       4.42268000       1.49372238       0.00414917       0.02904703
Cr       4.21515000       0.10183000       5.94994000       0.98935421       0.21505795       0.34168830
Cr       4.20608000      -0.11669000       3.00047000       0.51997278       1.84527878       0.22764494
O        2.29665000      -0.08186000       3.10608000      -1.75785405       0.57460659       0.34298645
O        4.04861000      -1.34020000       4.60636000       1.55507881      -0.57353668      -0.61694211
O        4.04369000       1.39359000       4.40147000      -0.30922300      -1.13102226       0.50262902
O        2.11501000       3.08154000       3.15429000      -0.69380655      -0.12070680      -0.16829329
O        2.20811000      -0.12280000       5.92142000      -0.01081284       2.85158338       0.79401265
O        0.16747000       1.79955000       4.38326000      -1.14456917      -1.88838444       0.55517145
O        0.13109000       4.37790000       4.47508000      -0.68935688       0.63641638       0.39513522
O        1.95193000       3.01074000       5.94462000       0.57257680      -0.47859790      -0.39498954
Zn       1.08012000      -0.25970000       1.49331000       0.36783330       1.58826131       0.66369473
Zn       3.25029000       3.16120000       7.45370000      -0.16636464      -1.00832765       0.35476308
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.37012729 magmom=11.998634 free_energy=-97.37012729 stress="0.0037730662472040986 -0.010764740694685837 -0.0010432811827982955 -0.010764740694685837 0.021347061538647565 0.0002754525901018565 -0.0010432811827982955 0.0002754525901018565 0.016124711935379656" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.14231000      -1.51317000       4.63689000       0.26152404       1.21854537      -1.87641121
Cr       2.04913000       1.49578000       4.35155000       0.52812309      -0.22495793       1.22707694
Cr       4.16356000       0.17982000       5.95630000       1.57193480      -2.58466018       1.08852836
Cr       0.03366000       2.96012000       5.95290000      -0.85732021      -0.29887649       1.05000185
O        2.25630000      -0.02158000       3.05065000      -0.10928809      -0.32290192       1.16094478
O        4.10770000      -1.36498000       4.62669000       0.57181383       0.24187389      -0.73329590
O        3.98223000       1.31756000       4.44305000       1.70324384       1.09748398      -0.62865221
O        2.11147000       3.05653000       3.21180000      -0.95316805       0.34854872      -1.01622127
O        2.25564000       0.05648000       5.97515000      -1.08012252      -0.26098439      -1.29758495
O        0.13138000       1.60582000       4.53528000      -0.29491701       0.93079824      -0.64641283
O        0.05299000       4.35565000       4.48470000       0.50360343       0.83011867       0.68710649
O        2.07270000       3.03240000       5.84796000      -0.69776681      -0.99025334       0.70208168
Zn       1.12052000      -0.22305000       1.52369000      -0.92424748       0.97554596      -0.06777846
Zn       3.18860000       3.10973000       7.48592000      -0.22341285      -0.96028058       0.35061671
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.05786206 magmom=12.0003002 free_energy=-98.05786206 stress="0.03728470931636253 -0.006540500200762885 -0.0008841024713571955 -0.006540500200762885 0.01513408496617104 -0.003030926988296246 -0.0008841024713571955 -0.003030926988296246 0.017006497084194626" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.17623000      -1.52596000       4.51963000      -0.20315440       0.77683371       0.49005291
Cr       2.07708000       1.46871000       4.36213000      -0.07708404       1.46308503       1.83508599
Cr       4.19378000       0.11802000       6.00968000      -0.12149205      -0.98126564      -0.17366021
Cr       0.04099000       3.00998000       5.97505000      -0.22221703      -0.76525946       0.74647984
O        2.21574000      -0.02289000       3.20876000       0.14275905      -0.73022588      -1.75525331
O        4.20928000      -1.31975000       4.51462000      -0.37992944      -0.34173230       0.25476963
O        4.16153000       1.35497000       4.43106000      -0.38149397       0.28300124       0.33357207
O        1.92548000       3.06132000       3.14666000       0.77315971      -0.19588202      -0.59106876
O        2.19926000       0.14903000       5.79002000       0.10786688      -1.51252366       0.93238198
O        0.07211000       1.63831000       4.54414000      -0.19340772       0.31004428      -0.93924739
O        0.09041000       4.41023000       4.57642000       0.12332576       0.05119880      -0.64717746
O        2.02514000       2.94294000       5.81424000       0.38652445       0.48014274       0.18444726
Zn       1.11425000      -0.14235000       1.54582000       0.04418056       1.27727915      -0.46757996
Zn       3.13331000       3.02709000       7.52510000       0.00096224      -0.11469599      -0.20280258
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.10542749 magmom=11.9983317 free_energy=-98.10542749 stress="0.026640170119751134 -0.0021689333715685186 0.000936206059011793 -0.0021689333715685186 0.020474770586541315 0.01104940053435587 0.000936206059011793 0.01104940053435587 0.010902996201054041" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.19018000      -1.49936000       4.44251000      -1.02833308      -0.58783796       0.69337874
Cr       2.09391000       1.50239000       4.46297000       0.18049520      -0.17726492      -0.40028985
Cr       4.21379000       0.01858000       6.03505000      -0.68077425       1.21299935      -1.47832537
Cr       0.03538000       3.01417000       0.02998000       0.04414713       0.41549059      -0.97598198
O        2.24106000      -0.07377000       3.13539000       0.14929230       1.18564396      -0.43718144
O        4.18914000      -1.31141000       4.46608000       0.13321135      -0.86304784       0.50320511
O        4.21319000       1.38070000       4.46910000      -1.05006656      -0.04453617       0.31703206
O        1.90190000       3.03579000       3.05995000       1.38286255      -0.42127376       0.73932567
O        2.19022000      -0.00917000       5.74407000       0.15682777       0.33620852       1.16089527
O        0.05036000       1.74550000       4.42860000       0.05058680      -1.83102828       1.18393798
O        0.16092000       4.40945000       4.54797000      -0.64889630      -0.03114089      -0.39935205
O        2.00717000       2.95202000       5.79785000       0.74294538       0.34104213       0.46354568
Zn       1.10656000      -0.01913000       1.53946000      -0.13495468       0.24446852      -0.59872831
Zn       3.09161000       2.95248000       7.54473000       0.70265640       0.22027675      -0.77146151
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.20865412 magmom=11.9977678 free_energy=-98.20865412 stress="0.013285994629837507 0.00795318190552391 -0.0002829108814318307 0.00795318190552391 0.03611878470121788 -0.006662443916245667 -0.0002829108814318307 -0.006662443916245667 0.029764238693102768" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.14225000      -1.49275000       4.41528000      -0.07187600      -0.02144272       0.38247127
Cr       2.11433000       1.52643000       4.54864000      -0.34113097      -1.22394161      -0.75811184
Cr       4.20522000      -0.02847000       5.99183000       0.68076387      -0.31965661       0.56409192
Cr       0.03623000       3.03291000       0.02575000       0.05299149      -0.21368758      -0.91872919
O        2.32046000       0.05094000       3.04047000      -0.83385579      -0.26646222       0.95343849
O        4.13775000      -1.37879000       4.49801000       0.14395705       0.49373731      -0.35438679
O        4.05131000       1.34364000       4.54767000       1.46489293       0.54716808      -0.26024543
O        2.06936000       2.94494000       3.16540000      -0.68752351       0.31044090      -0.32668376
O        2.24207000      -0.10914000       5.86509000      -0.60813292       0.88542054      -0.22419960
O        0.08178000       1.61044000       4.48196000       0.19559275       0.12227821       0.45871030
O        0.14446000       4.34508000       4.43787000      -0.34303581       0.12352393       0.40958739
O        2.07140000       3.02402000       5.81955000      -0.44636511       0.00624231       0.51540365
Zn       1.09384000       0.10691000       1.50265000      -0.08354559      -0.96401977      -0.10249097
Zn       3.09208000       2.89749000       7.52216000       0.87726760       0.52039923      -0.33885544
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.88244275 magmom=12.0000378 free_energy=-97.88244275 stress="0.01162865975456381 0.009045110015875725 0.0016858394167874754 0.009045110015875725 0.023158114678688488 -0.00861482496424654 0.0016858394167874754 -0.00861482496424654 0.02071827064448449" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.07918000       4.50461000       4.42124000       0.56511179       0.31064208       0.68307294
Cr       2.12968000       1.48512000       4.59570000       0.55574082       0.06995501      -0.01991800
Cr       4.22789000      -0.08385000       5.96981000       0.62486540       0.06138795       0.85023901
Cr       0.02898000       3.04537000       5.96114000      -0.65236334      -0.42160495       1.10979214
O        2.28400000       0.12738000       3.16518000      -0.93800288      -1.00122621      -0.72965630
O        4.07305000      -1.31770000       4.47013000       0.47546781      -0.39983892      -0.22120030
O        4.11204000       1.35326000       4.57923000       1.02268658       0.38435368      -0.39388973
O        2.09115000       2.91212000       3.26915000      -0.54730001       0.49421814      -1.78488136
O        2.24515000      -0.03541000       5.90893000      -0.29452259      -0.18634131      -0.29791291
O        0.17443000       1.50236000       4.64862000      -1.02189601       0.58711940      -0.87997494
O        0.08753000       4.24980000       4.40011000      -0.05218105       0.97347771       0.49604940
O        2.02002000       3.08290000       5.87805000       0.05432349      -0.39441191       0.09291211
Zn       1.07401000       0.19107000       1.45630000      -0.06060939      -1.10086042       0.59899068
Zn       3.14522000       2.86798000       7.47710000       0.26867937       0.62312975       0.49637726
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.27343783 magmom=11.9983695 free_energy=-97.27343783 stress="0.03185096911757408 0.012406363850244495 0.0023151033986177614 0.012406363850244495 0.010594470141203549 0.00855610090799797 0.0023151033986177614 0.00855610090799797 0.01361080348252202" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.03373000       4.51351000       4.47931000       0.29317161      -0.67718848       0.07884235
Cr       2.17591000       1.44004000       4.62742000      -0.11376492       2.36156568      -1.49372282
Cr       0.05925000       2.85864000       2.99778000      -0.75906339       1.43312703      -0.07017056
Cr       4.20692000       0.03549000       8.95112000      -0.59631878       0.11845014       1.68675110
O        2.05956000       0.02128000       3.26167000       0.81471337       0.62274059      -1.39295836
O        4.04069000      -1.25592000       4.40359000       0.37119618      -1.37993652       0.78820035
O        0.15006000       4.37579000       1.54090000      -2.10216439      -0.24475105      -0.11077095
O        1.95774000       2.97967000       3.11127000       1.42396341      -0.52998324       0.68044984
O        2.23948000       0.03064000       5.85845000       0.18845801      -1.14239365       1.10990330
O        0.15104000       1.55297000       4.67481000      -0.41122430      -0.25511559      -1.45911448
O        0.04270000       4.25857000       4.46545000       0.20493594       0.43899137      -0.38393262
O        1.91891000       3.06114000       5.91296000       1.43626133      -0.54847933      -0.40342222
Zn       1.04345000       0.23219000       1.42772000       0.02331225      -1.22990913       0.58063927
Zn       3.23809000       2.87208000       7.44253000      -0.77347631       1.03288218       0.38930580
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.3431625 magmom=11.9987671 free_energy=-97.3431625 stress="0.03832425513071124 0.011904396439436547 0.000110215564069227 0.011904396439436547 0.00251281900368122 -0.0027486499258746397 0.000110215564069227 -0.0027486499258746397 0.02365549117242493" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.00396000       4.48946000       4.56167000       1.15177109      -0.31980791      -0.82931641
Cr       2.22586000       1.50523000       4.57889000      -1.14461710      -0.69964392      -1.50366772
Cr       0.11219000       2.88801000       3.02142000      -1.70500620       1.63684715      -1.58264682
Cr       4.09355000       0.00827000       3.05646000       0.86683416      -1.02476093      -1.79943604
O        1.96739000      -0.03572000       3.18141000       1.68600312       0.55907449       0.31805882
O        4.03551000      -1.37775000       4.47305000      -0.29418427       0.49523621       0.10062340
O        0.04278000       4.30447000       1.45117000      -1.21136129       0.62204018       0.75324166
O        2.01501000       2.98859000       3.05035000       1.19963317      -0.30919610       1.10400601
O        2.29087000      -0.05228000       5.89361000      -0.51580545       0.67210100       0.12875483
O        0.06027000       1.66207000       4.42095000       0.56880559      -1.16458170       1.89717579
O        0.07675000       4.30091000       4.52237000      -0.39172766      -0.32230114       0.07873900
O        2.00381000       2.91130000       5.83030000      -0.09892262       0.90282891       1.08042386
Zn       1.00467000       0.20362000       1.42560000       0.88743061      -1.68179113       0.14065608
Zn       3.32548000       2.94514000       7.41827000      -0.99885315       0.63395491       0.11338753
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.17362236 magmom=11.9983124 free_energy=-97.17362236 stress="-0.012418660122543213 0.003763518941494219 -0.0021936043032790707 0.003763518941494219 -0.001611931990812882 -0.003561048635918281 -0.0021936043032790707 -0.003561048635918281 0.0191587852996338" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.03546000       4.44932000       4.60923000       0.86806411       0.07877075      -0.28609834
Cr       2.19160000       1.55070000       4.46408000      -3.34893590      -1.47424275       1.15330575
Cr       0.07109000       2.99409000       2.98375000      -0.79141711      -0.06731796       0.48195967
Cr       4.03806000      -0.06698000       3.07610000       2.99421385      -0.55030582      -2.14615213
O        2.16914000      -0.00859000       3.15250000      -1.62965254      -0.38553747      -0.16783909
O        3.99861000      -1.39488000       4.57637000       1.15147144      -0.01629099      -0.40500003
O        3.97860000       1.28802000       4.46027000       3.93686689       0.69749518       0.53447528
O        2.21980000       2.95744000       3.19819000      -1.30709327       1.17993411      -1.30370215
O        2.26793000      -0.04974000       5.91134000      -0.64624065       0.46279123       0.09524412
O        0.09621000       1.66351000       4.39975000       0.59341008       0.14009775       1.08036861
O        0.09969000       4.25731000       4.57487000      -0.62520095       0.63528236      -0.42348257
O        2.07623000       2.88930000       5.85705000      -0.65069919       0.77307989       0.97119539
Zn       1.00303000       0.09725000       1.43472000       0.34272090      -0.55177343       0.16536119
Zn       3.36352000       3.04762000       7.40139000      -0.88750766      -0.92198284       0.25036431
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.91496512 magmom=11.9998215 free_energy=-97.91496512 stress="0.029991906645102883 -0.0006465170297409448 0.0017702263865164998 -0.0006465170297409448 0.013698422274468882 -0.006115726994635222 0.0017702263865164998 -0.006115726994635222 0.024575866610972833" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.09844000       4.43178000       4.62591000      -0.13381351       1.01364554      -0.79890065
Cr       2.07114000       1.51749000       4.43356000       2.48949267      -0.41190774       1.16271852
Cr       4.23744000       0.07007000       5.97610000       0.41567189      -0.36626525       0.60691455
Cr       4.13080000      -0.12704000       2.99598000       1.20338005       2.14603852       1.40320422
O        2.16923000      -0.03700000       3.15895000      -0.33051932      -0.09868796      -0.03416465
O        4.10139000      -1.35516000       4.57990000       0.16411935      -0.38321610      -0.22448406
O        4.16506000       1.35733000       4.53110000      -0.84854494      -0.17619255      -0.70601262
O        2.12729000       3.05506000       3.19238000      -0.72862358      -0.27312418      -0.57807694
O        2.19110000       0.01569000       5.87930000       0.23046052       0.12251821      -0.18497609
O        0.19403000       1.68062000       4.54285000      -1.61656607      -0.78057885      -1.22694499
O        0.06522000       4.28588000       4.54692000       0.06530836       0.62544089      -0.01319826
O        2.01016000       2.99508000       5.95335000      -0.22386998      -0.55058152      -0.38496284
Zn       1.01817000      -0.00230000       1.45008000       0.14302413       0.04355321       0.42327244
Zn       3.34998000       3.08006000       7.40319000      -0.82951957      -0.91064221       0.55561136
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.15550547 magmom=12.0001241 free_energy=-98.15550547 stress="0.026402029439724552 -0.007263775653016944 -9.913078117485911e-05 -0.007263775653016944 0.013615118986761838 0.002895484211774113 -9.913078117485911e-05 0.002895484211774113 0.02620822337866435" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.13607000       4.46629000       4.59011000      -0.48009443       0.51611361      -1.32182084
Cr       2.08015000       1.47154000       4.46608000       0.31100198       0.98961669      -0.50706294
Cr       4.20336000       0.10108000       5.99957000       0.55260919      -1.12552718       0.13777377
Cr       0.01679000       2.92981000       5.99386000      -1.50019903       0.83816190       0.70830685
O        2.14704000      -0.05144000       3.19625000       0.56276038       0.10072265      -0.56257201
O        4.16933000      -1.34290000       4.53424000      -0.29643119      -0.46953476       0.06452824
O        4.17094000       1.32907000       4.49188000      -0.82761836       0.42051156      -0.51212926
O        1.92159000       3.07980000       3.14451000       1.26345109      -0.64090345       0.04743002
O        2.19820000       0.06462000       5.81017000      -0.21348003      -0.52736329       1.08358239
O        0.09230000       1.64933000       4.48782000       0.04217254       0.31935120      -0.18260554
O        0.07838000       4.36557000       4.51806000      -0.01566401       0.16037886       0.39383846
O        1.93526000       3.00323000       5.90571000       1.44862800      -0.48906931      -0.07513221
Zn       1.03809000      -0.06582000       1.47884000       0.31460909       0.59021373       0.24780139
Zn       3.29608000       3.05652000       7.43012000      -1.16174524      -0.68267220       0.47806168
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.16950407 magmom=12.000617 free_energy=-98.16950407 stress="0.014903585141616367 -0.000506592699870209 0.0008103680912231172 -0.000506592699870209 0.022896369372611934 0.00195787578552588 0.0008103680912231172 0.00195787578552588 0.022690621338518537" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.14378000      -1.46887000       4.47928000      -0.03966473      -0.96161267       0.45694642
Cr       2.10853000       1.47399000       4.47333000      -1.71791862       0.50603588      -0.28929634
Cr       4.20922000       0.06737000       6.02635000      -0.27582783      -0.66385436      -0.55436478
Cr       0.06462000       3.03645000       6.03898000      -0.73519015      -1.45019545      -1.54316046
O        2.24860000      -0.02720000       3.16760000      -0.37217265       0.18039516      -0.94483066
O        4.13619000      -1.36186000       4.48752000       0.43432991      -0.01142766       0.22584440
O        4.01462000       1.32959000       4.41199000       1.95800424       1.25406749       1.29380985
O        1.92871000       2.98959000       3.13970000       1.08514210       0.37071888      -0.54386382
O        2.20839000       0.01939000       5.86890000      -0.21300233      -0.15445376       0.03225730
O        0.02166000       1.69890000       4.40211000       0.50533829      -0.50519640       1.19247181
O        0.12803000       4.41272000       4.54285000      -0.17021517      -0.06600357      -0.19559983
O        2.05485000       2.94073000       5.79115000      -0.01470982       0.67765662       0.77209857
Zn       1.07250000      -0.09342000       1.52038000      -0.20219628       0.58414596      -0.01852942
Zn       3.18343000       2.99973000       7.48249000      -0.24191696       0.23972389       0.11621695
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.93343081 magmom=11.9990812 free_energy=-97.93343081 stress="0.021845925639910578 -0.0034568504109331716 0.003396527879231428 -0.0034568504109331716 0.03462087434049768 0.001242641537863589 0.003396527879231428 0.001242641537863589 0.019284745831937185" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.15199000      -1.45406000       4.37258000       0.52294314      -0.61414452       1.47144077
Cr       2.06522000       1.51615000       4.46328000       1.27011461      -0.65177887       0.67774694
Cr       4.20773000      -0.02126000       6.02838000       0.06329964       0.78263522      -0.71424589
Cr       0.06377000       3.08421000       6.01481000       0.54624572      -0.38013511      -0.06307691
O        2.32719000       0.03218000       3.04222000      -0.60878722       0.28187348       0.84140444
O        4.13591000      -1.32908000       4.47600000       0.67399649       0.08993728       0.05604267
O        4.11320000       1.46291000       4.52442000      -0.22768084      -1.53058448      -0.01142495
O        2.09452000       2.95692000       3.11651000      -1.55481969       0.50300769       0.62758843
O        2.22539000      -0.06537000       5.88310000      -0.11214011       0.61652207      -0.75956622
O        0.08736000       1.72343000       4.51842000      -0.13731316      -0.95645576       0.10478684
O        0.18081000       4.38797000       4.52240000      -0.67495259       0.27620967      -0.63673448
O        2.15060000       2.98950000       5.75991000      -0.96735381       0.51885213       0.66419950
Zn       1.10075000      -0.08729000       1.56433000      -0.26992939       0.93463351      -0.75477257
Zn       3.04451000       2.94247000       7.54136000       1.47637723       0.12942770      -1.50338858
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.50550435 magmom=11.999812 free_energy=-97.50550435 stress="0.018443145597297185 0.0015942744244542657 -0.0021543942004823946 0.0015942744244542657 0.011844940778454282 -0.013738962798626303 -0.0021543942004823946 -0.013738962798626303 -0.0024003375096559145" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.19107000      -1.47171000       4.34996000      -0.37851248       1.11703777       1.43134882
Cr       2.08615000       1.53721000       4.49995000       1.57131716      -0.58616862       1.09651621
Cr       4.20183000      -0.08651000       5.99380000       0.54191003       0.93176972       1.14689511
Cr       0.08212000       3.10585000       5.96583000      -0.29673265       0.03258692       0.69557060
O        2.33431000       0.14288000       3.10506000      -0.58710398      -0.57867081      -0.40165288
O        0.00006000       1.74588000       1.47001000      -0.01335556      -1.72874131      -0.56344151
O        4.21787000       1.32357000       4.65733000      -0.20830086       1.20556443      -1.55308786
O        1.98772000       3.00999000       3.21817000       0.35934161      -0.75845171      -1.66471007
O        2.26392000      -0.03892000       5.71408000      -0.90278708       0.20807713       1.43756953
O        0.17002000       1.61398000       4.66864000      -1.28788117      -0.12907198      -1.25816545
O        0.14065000       4.35606000       4.38767000      -0.58097528       0.62428017       0.67424341
O        2.03126000       3.14135000       5.81991000       0.72405897      -0.66527097       0.11100448
Zn       1.11571000      -0.02856000       1.57450000      -0.29956420       0.14099776      -0.75238552
Zn       2.95467000       2.88178000       7.53847000       1.35858550       0.18606149      -0.39970489
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.34722383 magmom=11.9987496 free_energy=-97.34722383 stress="0.029335558364677397 0.011448523328745856 -0.0025588890118449542 0.011448523328745856 0.02660213794576424 0.0023437617433994203 -0.0025588890118449542 0.0023437617433994203 0.011953298376328424" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.21132000      -1.43860000       4.41843000      -1.19052244      -0.20005497      -0.44598882
Cr       2.19902000       1.52792000       4.60501000      -1.32142316       0.85623472      -1.36768396
Cr       4.22003000      -0.09743000       5.99873000      -0.05775337      -0.02581357       0.29466164
Cr       0.07686000       3.11514000       5.94182000      -1.61009209      -1.28217772      -0.00546847
O        2.26813000       0.15302000       3.19757000       0.24473846      -0.91755389      -0.84588136
O        0.05819000       1.60784000       1.39102000      -1.60296957       1.07463012       0.48637692
O        0.01065000       4.27935000       1.52402000      -0.27087975       1.45054658       0.24881648
O        1.88421000       2.96330000       3.15915000       1.88708220       0.21880747       0.27847171
O        2.20438000       0.02034000       5.76366000       0.43331771      -0.86329616       1.44234904
O        0.10063000       1.53307000       4.58882000       0.11087342       1.05482024      -0.52127303
O        0.00304000       4.37291000       4.35847000       0.78323436      -0.21144597       0.68696403
O        1.98072000       3.19581000       5.85606000       1.21985414      -0.91107319      -0.58275143
Zn       1.12062000       0.05773000       1.53988000       0.30638144      -1.15092821      -0.05594624
Zn       2.93054000       2.81865000       7.50015000       1.06815866       0.90730456       0.38735349
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.14996193 magmom=12.0005296 free_energy=-97.14996193 stress="0.01746028915715408 0.007216201378738781 0.006455274996358254 0.007216201378738781 0.011155940935572541 0.018722744428152874 0.006455274996358254 0.018722744428152874 -0.0021572232955653927" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.15747000      -1.40611000       4.49358000      -1.73733737      -1.54700463      -0.26018206
Cr       2.25987000       1.54154000       4.64785000      -1.46022337      -0.73227267      -2.70344162
Cr       0.02211000       2.90822000       3.03385000       0.45355788       1.35677059      -1.62213679
Cr       4.22175000       0.05479000       8.92408000       0.06950687      -0.87006685       0.54156257
O        2.24362000       0.00245000       3.19213000      -0.31604584       1.04344921      -0.43808931
O        4.04452000      -1.35358000       4.39107000       1.94785576       0.25190786       0.67629189
O        4.19354000       1.47405000       4.34841000       0.12655345      -0.78371656       1.19647427
O        2.04407000       2.92433000       3.14322000      -0.35078173       0.55946366       0.50201919
O        2.26061000      -0.03045000       5.99749000       0.57374624       0.60190082      -1.80213046
O        0.05719000       1.67218000       4.38893000       0.51063239      -1.57837597       2.11613672
O        0.01515000       4.29903000       4.47656000       0.83383241       0.91813923      -0.69929208
O        2.08739000       3.06293000       5.75359000      -0.67631513       0.23181939       1.49241551
Zn       1.13041000       0.11024000       1.49825000      -0.94454667      -0.38453476       0.91879689
Zn       2.96795000       2.79241000       7.46936000       0.96956509       0.93252069       0.08157531
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.70939977 magmom=11.999944 free_energy=-97.70939977 stress="-0.002040120307315372 0.006031093535227799 -0.0032306189984319614 0.006031093535227799 0.023672362096422372 -0.006334574995191442 -0.0032306189984319614 -0.006334574995191442 0.009895519516495994" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.04963000       4.54172000       4.53917000       2.04861146      -0.17965428       0.11030780
Cr       2.22969000       1.52878000       4.54329000      -1.42722820      -0.37036337      -0.45041021
Cr       0.08471000       2.96600000       3.00809000       0.17175039       0.72681385      -0.25349502
Cr       4.14251000      -0.03862000       2.94260000       1.53849102       0.60682813       0.59320034
O        2.20465000       0.00369000       3.14798000      -0.54681640       0.30287915      -0.09147330
O        4.05543000      -1.23326000       4.51044000       1.14739800      -1.66016672      -0.45867748
O        4.13426000       1.48288000       4.39655000       1.26381511      -0.74717915       0.48858593
O        2.11275000       2.99363000       3.23236000      -0.38761376       0.23643847      -1.14026834
O        2.39323000       0.02357000       5.89034000      -1.82557577       0.30874863       0.43105872
O        0.11459000       1.64530000       4.48874000      -0.06681523      -0.90881534      -0.02746094
O        0.16914000       4.30802000       4.49454000      -1.69114341       0.61875012      -0.11609786
O        2.04213000       2.96420000       5.83557000      -0.62017477       0.58516457       0.53985570
Zn       1.10477000       0.12825000       1.49502000      -0.49985737      -0.31569035      -0.27295195
Zn       3.04803000       2.81706000       7.45335000       0.89515895       0.79624629       0.64782661
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.93525699 magmom=11.9987228 free_energy=-97.93525699 stress="0.02399353876528617 0.01441955604648903 -0.002457559515525793 0.01441955604648903 0.023718516084091396 -0.009181958736019026 -0.002457559515525793 -0.009181958736019026 0.02875957038805893" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.05315000       4.49673000       4.57784000       1.24851899       0.87929606       0.04586798
Cr       2.14882000       1.50584000       4.44224000      -0.01722212       0.37482480       1.44397746
Cr       0.11770000       3.03920000       2.96759000      -1.60885234      -0.43864527       0.44914354
Cr       4.15670000      -0.08466000       2.98515000       0.90230880       0.75887010       0.24056479
O        2.16110000       0.04615000       3.14125000       0.36670497      -0.81456289      -0.04589475
O        4.23672000      -1.32616000       4.54379000      -1.51744172       0.19876433      -0.18389102
O        4.20391000       1.34353000       4.51150000      -0.22434640       0.65051207      -0.66101134
O        2.06560000       3.07069000       3.18284000       0.25704720      -0.37830686      -0.27000511
O        2.27567000       0.09384000       5.80879000      -0.06493336      -0.86329151       0.77912137
O        0.15586000       1.53476000       4.58613000      -0.61333238       0.48778528      -1.06948411
O        0.09980000       4.36694000       4.48102000      -0.10099949      -0.73548388       0.30588410
O        1.89974000       2.98790000       5.93125000       0.94765189       0.08982799      -0.72930809
Zn       1.06477000       0.12115000       1.48305000       0.43899610      -1.24146410      -0.38926160
Zn       3.14329000       2.87381000       7.46680000      -0.01410015       1.03187388       0.08429677
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.25071792 magmom=11.9979896 free_energy=-98.25071792 stress="0.02875771617301083 0.003455338174411589 0.002187593180738042 0.003455338174411589 0.01595357578444575 0.0034434204059507895 0.002187593180738042 0.0034434204059507895 0.01779331386433872" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.12464000      -1.49084000       4.60291000      -0.84017144      -0.16287481      -1.39668827
Cr       2.07898000       1.49669000       4.44161000       0.83762408       0.04510168       0.60500518
Cr       0.05679000       3.07288000       2.95957000      -0.97001476      -1.24188686       1.01144134
Cr       4.22347000      -0.07966000       3.02587000      -0.34587599       0.70046108      -0.76549870
O        2.22217000      -0.03181000       3.18414000      -0.45700247       0.05904153      -0.59331428
O        4.11226000      -1.34514000       4.52673000       0.42318446      -0.52080237       0.30547363
O        4.19486000       1.31027000       4.49904000      -0.51122100       1.14009306      -0.57560243
O        2.01695000       3.05254000       3.13687000       0.46949713      -0.34246491      -0.01822736
O        2.17199000       0.01904000       5.83581000       0.51595277       0.42804476       0.41947490
O        0.11875000       1.58687000       4.49070000      -0.37080301       0.28293253      -0.26563328
O        0.04641000       4.26703000       4.51590000       0.28061158       0.97346773       0.15350179
O        1.93706000       3.01886000       5.84493000       1.17539573      -0.83213390       0.69557211
Zn       1.05136000       0.05965000       1.45803000       0.13602302      -0.51105523       0.46888070
Zn       3.21875000       2.96442000       7.48467000      -0.34320010      -0.01792430      -0.04438534
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.03276093 magmom=11.9981756 free_energy=-98.03276093 stress="0.0248765425188259 -0.005482623629605768 0.0023772794588016 -0.005482623629605768 0.01757855943868233 0.008302755724495466 0.0023772794588016 0.008302755724495466 0.022770057075095728" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.14405000      -1.49675000       4.55119000      -1.29309152      -1.19770696      -0.79397865
Cr       2.05390000       1.48749000       4.47761000       0.92366585      -0.12430742      -0.81772744
Cr       4.17868000       0.05107000       6.00183000       0.86690571       0.44158976      -0.76016181
Cr       0.03728000       2.96933000       0.02764000      -0.60467477       0.05761755      -0.12675751
O        2.24129000      -0.08697000       3.16063000      -0.52078654       0.60906909      -0.54675516
O        4.03617000      -1.36466000       4.54284000       2.00421829      -0.06082667      -0.25947555
O        4.05952000       1.40277000       4.40458000       0.50270956      -0.55751080       0.75769318
O        1.99597000       2.95987000       3.13169000       0.09264661       0.58702494      -0.32550403
O        2.19135000      -0.00740000       5.87784000      -0.23882361       0.38050302      -0.13686534
O        0.06050000       1.72808000       4.37245000       0.09656109      -1.28966238       1.67194428
O        0.09346000       4.28199000       4.56453000       0.06253023       1.24189574      -0.35254771
O        2.15075000       2.92926000       5.81983000      -1.12819389       0.37109397       0.74765616
Zn       1.04823000      -0.03808000       1.45737000      -0.18938658       0.27249784       0.75248545
Zn       3.27541000       3.06104000       7.50188000      -0.57428043      -0.73127768       0.18999411
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.87373921 magmom=11.9994112 free_energy=-97.87373921 stress="0.015494934739219982 -0.009347437751601973 0.001025302135029132 -0.009347437751601973 0.025853328105185643 -0.006108503908335148 0.001025302135029132 -0.006108503908335148 0.03713980961742417" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.10519000       4.42761000       4.43016000       1.74033824       0.89079017       0.73663430
Cr       2.08410000       1.47982000       4.47124000      -0.79800729       0.04001269      -0.31253800
Cr       4.10540000       0.02833000       6.02548000       2.14563840       0.00050653      -0.53645124
Cr       0.04911000       3.04276000       6.00856000      -0.28864963      -0.64783509       0.45163842
O        2.20050000      -0.03970000       3.08691000       0.33357727      -0.11978045       0.34077642
O        0.01554000       1.64422000       1.51859000      -1.26274074       0.14154862      -0.18024659
O        3.99271000       1.35557000       4.44129000       1.62349334       0.11637860       0.65266575
O        1.96428000       2.96260000       3.12700000       0.08412590       0.33984832      -0.36477241
O        2.20988000       0.02204000       5.83596000      -1.02733503      -0.78598149       0.08046979
O        0.06233000       1.73924000       4.53194000       0.32029531      -0.04861550      -0.22263230
O        0.18180000       4.47687000       4.55289000      -0.97654046      -0.91178199      -0.30580394
O        2.13053000       2.89425000       5.87412000      -0.81701920       1.14565060      -0.24003542
Zn       1.03461000      -0.13571000       1.49780000       0.00334116       0.83343667      -0.12471235
Zn       3.30362000       3.12836000       7.53174000      -1.08051727      -0.99417768       0.02500758
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.28048218 magmom=11.9989721 free_energy=-97.28048218 stress="0.015036313067638541 -0.013883447830422866 -0.0024111440960055235 -0.013883447830422866 0.0027687391280151177 -0.01034942009185009 -0.0024111440960055235 -0.01034942009185009 0.016159666452424122" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.14236000       4.40801000       4.33296000       0.30303080       2.49149310       2.51661885
Cr       2.09434000       1.47679000       4.44890000      -0.16828697       0.21887695       1.24853902
Cr       4.14516000      -0.00714000       6.01335000       0.27473169      -0.58405377       0.75067892
Cr       0.03413000       3.09541000       0.02800000      -0.41662665      -0.08463947       0.04311276
O        2.24238000       0.00353000       3.11327000      -0.19753667       0.08849849      -0.55153486
O        0.02081000       1.72313000       1.46018000      -0.91007725      -1.47897597       0.46547581
O        4.14736000       1.26865000       4.61155000      -0.95144705       1.41013238      -1.00951053
O        1.93688000       3.01839000       3.08970000       0.61105352      -1.31496634      -0.78622975
O        2.12295000      -0.07163000       5.75181000       0.53211453       0.21050099       0.69906127
O        0.15272000       1.73704000       4.68103000      -0.79650565      -0.78234752      -2.11813197
O        0.15546000       4.48555000       4.46070000      -0.90824958      -0.66396179      -0.11763760
O        1.91593000       3.07950000       5.83749000       2.56370906      -0.39213052      -0.02306957
Zn       1.02063000      -0.20172000       1.54441000       0.71366305       1.68783709      -0.55926576
Zn       3.27562000       3.15245000       7.56907000      -0.64957283      -0.80626362      -0.55810658
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.25059925 magmom=11.9992459 free_energy=-97.25059925 stress="0.000928493070418919 -0.010587799122627169 0.003796325686591869 -0.010587799122627169 0.008153917857993001 0.013754961883663009 0.003796325686591869 0.013754961883663009 0.016188584600023145" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.19710000      -1.46411000       4.36327000      -2.92699400      -1.05327147       0.09802808
Cr       2.08833000       1.48432000       4.49732000       0.76317613       0.77573901       0.67639222
Cr       4.22940000      -0.08434000       6.01465000      -0.87701047       0.26397087      -1.04981379
Cr       0.01780000       3.12893000       0.04240000       0.92077322      -0.72041391      -1.47176605
O        2.29264000       0.07542000       3.11671000      -0.73146029      -0.17312085      -0.66518274
O        4.04558000      -1.38328000       4.45431000       2.61693005      -0.13293377      -0.24889507
O        4.13170000       1.33464000       4.63724000      -0.58884767      -0.18190679      -1.08875152
O        1.98833000       2.88941000       3.01349000       0.06414952       0.59438744       1.11515984
O        2.14353000      -0.12009000       5.76489000       0.09614898       1.26351270       0.97562920
O        0.16017000       1.66231000       4.47145000      -0.69154481      -0.42302712       1.06944285
O        4.21921000       1.29476000       7.34358000       0.69162214       1.29502249       1.43809180
O        2.03196000       3.23185000       5.75730000      -0.12989621      -2.10740400       1.07282237
Zn       1.04500000      -0.18203000       1.56896000       0.57649228       1.48290093      -0.55610897
Zn       3.19787000       3.12814000       7.57888000       0.21646112      -0.88345552      -1.36504823
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.5329185 magmom=11.9994411 free_energy=-97.5329185 stress="0.028460087076562092 -0.00522213125031265 -0.0033532201008634266 -0.00522213125031265 0.02875852290678988 0.012412510394809027 -0.0033532201008634266 0.012412510394809027 0.017122730942298867" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.12829000      -1.38855000       4.43820000      -0.33506814      -1.89347375      -0.00423007
Cr       2.10853000       1.52644000       4.57946000      -0.18155501      -0.46290483      -0.87642442
Cr       0.03067000       2.86023000       2.97695000      -0.78849893       0.94139673      -0.62355681
Cr       0.03798000       3.11719000       5.97353000      -0.42757326      -2.08529717      -0.15155062
O        2.25932000       0.10255000       3.08426000      -0.09690216      -0.85150920       0.74529403
O        4.12608000      -1.48223000       4.41524000       0.02711560       1.38208183       0.08737813
O        4.02140000       1.34410000       4.45406000       2.16439053       0.24714289       0.82387372
O        2.01546000       2.86896000       3.15880000      -0.07993099       1.59371305      -0.51184430
O        2.23095000       0.01725000       5.87596000      -0.15828473      -0.70749918      -0.19594449
O        0.09569000       1.55938000       4.39772000       0.24759288       0.45831618       1.27536686
O        4.19166000       1.25132000       7.44228000       1.34267795       1.42285011      -0.42870172
O        2.13207000       3.06193000       5.79456000      -1.31089783       0.52003749       0.53360709
Zn       1.09490000      -0.08712000       1.56241000      -0.52327802       0.21701327      -0.59604686
Zn       3.12339000       3.05524000       7.52726000       0.12021211      -0.78186743      -0.07722053
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.04783896 magmom=11.9979758 free_energy=-98.04783896 stress="0.015498257131976745 0.00022342682782454945 -0.002039916422178266 0.00022342682782454945 0.025350511568268667 -0.00805919176598186 -0.002039916422178266 -0.00805919176598186 0.016675184497861324" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.05677000      -1.42704000       4.49815000       1.44369698      -0.55432840       0.27408172
Cr       2.13505000       1.54047000       4.59184000       0.55278200      -0.86882245      -1.50302158
Cr       0.02605000       2.87668000       2.92500000       0.46000594       1.77079100       1.02365185
Cr       0.02468000       3.02353000       5.91767000      -1.18382768      -0.33925433       1.14259744
O        2.23674000      -0.00392000       3.19241000      -0.27112703       0.77198580      -0.69222459
O        4.20112000      -1.32754000       4.41750000      -0.35846839      -0.92594676       0.18736301
O        4.19234000       1.33727000       4.41743000      -0.16527375       0.38615442       0.82937539
O        1.99025000       3.06489000       3.24036000       0.55188446      -0.89960450      -1.17618931
O        2.29641000       0.03035000       5.88280000      -0.55873556      -0.28185827       0.15898409
O        0.10646000       1.59280000       4.51849000      -0.12737396      -0.00681960      -0.51431990
O        0.14935000       4.39023000       4.50135000      -1.37609398       0.07685956      -0.52606137
O        1.97744000       2.97412000       5.87438000       0.70644692       0.84928897       0.19590069
Zn       1.11316000      -0.00193000       1.53289000      -0.26259108      -0.08264344      -0.09915479
Zn       3.07756000       2.96836000       7.48220000       0.58867512       0.10419800       0.69901737
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.22611567 magmom=11.9981799 free_energy=-98.22611567 stress="0.023191829145182846 0.004079889286323557 -0.000530256670188955 0.004079889286323557 0.03003652843590414 -0.006194045076656258 -0.000530256670188955 -0.006194045076656258 0.020085590790815264" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.07329000       4.51221000       4.53690000       0.79749588       0.25885654      -0.25404325
Cr       2.17554000       1.51136000       4.52993000      -0.27492182       0.42514702      -0.13932829
Cr       0.04230000       2.97459000       2.94014000       0.26401268       0.78509235       1.21744533
Cr       4.20027000      -0.04966000       8.94175000       0.21826552       1.43179936       0.68483915
O        2.21059000       0.01180000       3.21408000      -0.05545882       0.22071611      -0.78645901
O        4.16840000      -1.30653000       4.47265000      -0.12912349      -1.16775165      -0.00635284
O        0.01732000       4.35168000       1.52012000      -0.94937727       0.26620521      -0.49157203
O        2.02673000       3.07149000       3.15128000       0.23802494      -0.78087036       0.19829366
O        2.28406000      -0.00371000       5.85784000      -0.39444772       0.36119754       0.40718394
O        0.13302000       1.66217000       4.51026000      -0.23668825      -0.78641424      -0.67991657
O        0.12809000       4.45354000       4.47254000      -0.67060879      -1.15445557       0.08354371
O        1.93407000       3.02395000       5.89355000       0.79935592      -0.31030399      -0.45054678
Zn       1.11226000       0.05089000       1.50713000      -0.16699753      -0.27280489       0.06045134
Zn       3.07319000       2.91443000       7.48160000       0.56046875       0.72358656       0.15646166
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.91182629 magmom=11.9993094 free_energy=-97.91182629 stress="0.02082312372236558 0.008197334319759412 0.0014995287840365423 0.008197334319759412 0.01932912489669004 0.005191684925377736 0.0014995287840365423 0.005191684925377736 0.010384320788361363" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.13923000       4.47721000       4.55838000      -0.68842498       0.61623885      -0.71389569
Cr       2.18599000       1.49999000       4.45719000      -1.75706682       0.21459310       0.93441815
Cr       0.06884000       3.10526000       3.02132000      -1.15205606      -2.68069612      -1.09722292
Cr       4.15574000      -0.05464000       3.01071000       1.57596163      -0.01519426      -0.77737662
O        2.21498000       0.06672000       3.13009000      -0.22129365      -1.14698422      -0.02289375
O        4.08052000      -1.41762000       4.52229000       0.58074527       0.92931149      -0.24967846
O        4.11636000       1.38062000       4.53848000       1.21070648       0.21204624      -0.77081649
O        2.06377000       2.92865000       3.13292000      -0.06033382       1.26700456      -0.12189998
O        2.23112000       0.02358000       5.84539000       0.10768920      -0.09938905       0.16895261
O        0.13631000       1.65024000       4.40669000      -0.50320611      -0.42831704       0.86078131
O        0.01341000       4.27113000       4.47987000       0.74771149       1.51534414       1.19489883
O        2.01455000       3.01602000       5.79288000      -0.23536788      -0.61379297       1.19582058
Zn       1.10133000       0.08400000       1.48437000      -0.21399814      -0.50765088      -0.09127649
Zn       3.10398000       2.90324000       7.48869000       0.60893340       0.73748617      -0.50981107
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.07014686 magmom=11.9982083 free_energy=-98.07014686 stress="0.02393582272524445 0.0029847442834437347 0.0023341241355355072 0.0029847442834437347 0.023224177058220122 0.011448343117652863 0.0023341241355355072 0.011448343117652863 0.021650503683345222" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.18300000      -1.52835000       4.55528000      -1.68755511       0.00150297      -0.15645415
Cr       2.08295000       1.49412000       4.41952000       0.41565137      -0.81439813       0.40739637
Cr       0.02121000       3.10907000       3.07158000      -0.92310005      -1.11699902      -1.22297801
Cr       4.20700000      -0.05467000       3.04461000       0.67967691      -0.34682776      -0.32694826
O        2.23477000      -0.07570000       3.07561000      -0.65473628       0.27773527       0.48793911
O        4.06589000      -1.33442000       4.52358000       1.64580342      -0.28125274       0.58054753
O        4.10218000       1.39092000       4.41359000       0.44206155       0.07020741       0.95910720
O        2.02795000       2.99977000       3.16163000      -0.13721504       0.36169365      -0.55642270
O        2.21923000       0.03857000       5.80731000       0.07361744      -0.04193105       0.53933552
O        0.06288000       1.59218000       4.45567000       0.17949571       0.35880161       0.15113341
O        0.07556000       4.25128000       4.67364000       0.36853264       1.68751530      -1.65007806
O        2.05642000       2.90393000       5.82332000      -0.24034150       0.35579149       0.58897175
Zn       1.07098000       0.09464000       1.44867000      -0.15878058      -0.55164386       0.01090140
Zn       3.18497000       2.93983000       7.46991000      -0.00311047       0.03980486       0.18754887
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.04022388 magmom=11.9984146 free_energy=-97.04022388 stress="0.008345125872155032 0.0017375985417949248 0.004304206190798512 0.0017375985417949248 0.013473295153452787 -0.014424946457188998 0.004304206190798512 -0.014424946457188998 0.024428490268730303" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.15422000       4.46085000       4.53788000       0.54339221      -0.09780580       0.37173265
Cr       1.95778000       1.44311000       4.40863000       2.86779087       0.18556566      -0.04228465
Cr       4.14072000       0.02852000       6.04848000       1.94155689       1.97708722       0.12009793
Cr       0.08407000       2.94684000       0.06098000      -1.23455682       1.39066216       0.29154327
O        2.20052000      -0.20438000       3.14551000       0.13392104       2.03328447      -0.56703867
O        0.04051000       1.76345000       1.61013000      -0.92695231      -1.80794432      -0.29534215
O        4.16298000       1.35256000       4.41564000      -0.88019246       0.36813028       0.97254086
O        1.90727000       3.16055000       3.14471000       0.55886047      -2.14833246      -0.15243028
O        2.23690000       0.03542000       5.80929000      -0.99567946      -0.18804891       0.56595390
O        0.03651000       1.64569000       4.56872000      -0.08816050       0.23818637      -0.79661403
O        0.25462000       4.50063000       4.70222000      -1.55081673      -1.53469304      -0.77789656
O        2.02729000       2.81170000       5.92755000       0.60541772       0.82441460      -0.76084388
Zn       1.01945000       0.07284000       1.39996000       0.27457329      -0.91294620       0.59130456
Zn       3.29767000       2.99612000       7.45061000      -1.24915421      -0.32756002       0.47927706
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.58709786 magmom=11.9991103 free_energy=-97.58709786 stress="0.01887419317409628 0.003308431043859107 0.008650591333107537 0.003308431043859107 0.007278259836407669 -0.011237193762701547 0.008650591333107537 -0.011237193762701547 0.01777872754489266" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.13397000       4.45346000       4.51466000       0.82135289      -0.16841283      -0.35560742
Cr       1.99822000       1.40820000       4.41224000       1.04495641       1.82418249       1.27697709
Cr       4.12911000       0.03850000       6.02075000       1.32097391       0.38487841       1.10127840
Cr       0.12900000       3.02436000       0.09828000      -1.72910399      -0.01877541      -0.01753419
O        2.21103000      -0.00671000       3.19532000       0.31530244      -1.18441582      -1.29766338
O        0.03554000       1.63986000       1.64459000      -1.58267844       0.35815208      -1.05573358
O        4.05719000       1.33395000       4.58070000       0.38975434       0.74419946      -0.89314475
O        1.89253000       2.96743000       3.15954000       1.24510243       0.36169837      -0.55829410
O        2.14072000      -0.00675000       5.86133000       0.17528651      -0.37038682      -0.33876152
O        0.05775000       1.78665000       4.53810000      -0.59229191      -1.50208334       0.23486744
O        0.20605000       4.43864000       4.55117000      -1.08402681      -0.59086765       0.26063258
O        2.05263000       2.89231000       5.86140000       0.56223612       0.72125472       0.25915075
Zn       0.98206000       0.00065000       1.38509000       0.26512624      -0.62854078       1.15116524
Zn       3.34466000       3.03732000       7.45674000      -1.15199014       0.06911712       0.23266746
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.54457634 magmom=11.9979017 free_energy=-97.54457634 stress="0.026661532152847656 -0.006090459511965437 0.0030749658970432537 -0.006090459511965437 0.0027942076621768667 0.008731018664481064 0.0030749658970432537 0.008731018664481064 0.019103736674622684" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.14429000       4.44256000       4.46569000      -1.23381728       0.62568414      -0.96874202
Cr       2.09483000       1.46014000       4.47187000      -1.33554833       0.23680800       0.63385709
Cr       4.20018000       0.05750000       6.04281000      -0.40501124      -2.39484284      -0.46660380
Cr       0.07358000       3.09073000       0.12206000      -0.99741784      -1.49400974      -1.73052023
O        2.27449000       0.04645000       3.10429000      -0.63099723      -0.71059010      -0.05919316
O        4.01235000      -1.38151000       4.49870000       2.37351172       0.30277897       0.17422909
O        4.01707000       1.38219000       4.60019000       1.36809559       0.04497845      -0.31445906
O        2.05260000       2.84247000       3.12193000      -0.39719462       1.59060251      -0.56432746
O        2.10704000      -0.09547000       5.81912000       0.43242904       0.74018195       0.28062855
O        0.04713000       1.72298000       4.53092000       0.83209776      -0.07535646       0.31488481
O        0.02300000       4.26046000       4.47698000       0.80018755       1.98835733       0.98687426
O        2.10713000       3.08329000       5.81675000      -0.59259165      -1.17421017       1.06700912
Zn       0.96261000      -0.08854000       1.42561000       0.61412194       1.02958271       0.56792277
Zn       3.32839000       3.07171000       7.47443000      -0.82786542      -0.70996474       0.07844004
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.21179721 magmom=11.9992005 free_energy=-98.21179721 stress="0.025323072864302278 -0.007819691198429951 0.0008848625124064724 -0.007819691198429951 0.01920689093854989 0.009177041313122126 0.0008848625124064724 0.009177041313122126 0.03577783036265861" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.11372000       4.46587000       4.40077000       0.04254076       0.84153968       0.91870423
Cr       2.11832000       1.52389000       4.54337000       0.61579678      -0.40256040      -0.37555182
Cr       4.23842000      -0.03002000       6.05172000      -0.37451753       0.04146771      -1.12925355
Cr       4.21641000       0.06717000       3.04526000       0.69139706      -0.54194061      -0.71959506
O        2.23820000      -0.03029000       3.06315000      -0.65519413       0.52229394       0.37237171
O        4.09841000      -1.32698000       4.41503000       0.63867851      -0.79872695       1.03156131
O        4.12911000       1.34646000       4.54669000      -0.45490136      -0.22416868       0.26509421
O        2.07354000       2.99170000       3.08840000      -0.69227153      -0.29223723       0.43020780
O        2.20074000      -0.05130000       5.78320000      -0.04707477       0.27268477       0.80886982
O        0.18644000       1.67636000       4.56508000      -0.89669042      -0.14716501      -0.37967513
O        0.04281000       4.35242000       4.52554000       0.56496003       0.14450307      -0.59495716
O        2.02348000       3.07502000       5.87772000       0.23497121      -0.38742881      -0.17259808
Zn       0.98103000      -0.10640000       1.48301000       0.80816347       1.22600617      -0.28237875
Zn       3.27613000       3.06833000       7.48988000      -0.47585807      -0.25426767      -0.17279952
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.91358187 magmom=12.0064646 free_energy=-97.91358187 stress="0.008684635931744088 -0.001743729582450789 2.430422432487913e-05 -0.001743729582450789 0.013840707174298571 -0.005048026849849787 2.430422432487913e-05 -0.005048026849849787 0.017151458436760133" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.08863000      -1.45991000       4.40495000       0.90226345      -0.12187740       2.12177053
Cr       2.15845000       1.55248000       4.58649000       0.12322541      -0.70093824      -0.98007554
Cr       0.00851000       2.89103000       2.99854000       0.27314471       1.46506722      -0.28856102
Cr       4.16843000       0.00759000       8.94087000       1.20133599       0.21253457       0.96288499
O        2.15332000      -0.00957000       3.14300000       0.58689254       0.68866994      -0.36002157
O        0.03286000       1.63794000       1.49372000      -1.36697302      -0.38174195      -0.55007067
O        4.13898000       1.24431000       4.51869000       0.19742666       1.22150490      -0.31433133
O        1.96340000       3.08015000       3.15886000       1.24722082      -1.08169784      -0.73914287
O        2.29144000       0.04268000       5.85383000      -0.93950833      -0.80514828       0.39702669
O        0.19000000       1.65461000       4.52266000      -1.16013429      -0.67458558      -0.04998153
O        0.16972000       4.42830000       4.48940000      -1.47391241      -0.40484906      -0.00862506
O        1.96190000       2.98858000       5.86901000       0.66916468       0.89204067       0.31143759
Zn       1.03460000      -0.06455000       1.51800000       0.08096906      -0.07347335      -0.48169401
Zn       3.20459000       3.04797000       7.49648000      -0.34111525      -0.23550561      -0.02061620
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.21112427 magmom=11.9988952 free_energy=-98.21112427 stress="0.029006680665952207 -0.001677718358327951 0.00036104884598251157 -0.001677718358327951 0.0324852272117239 -0.010141940450913862 0.00036104884598251157 -0.010141940450913862 0.028301350825702926" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.09652000      -1.39995000       4.52417000      -0.28561000      -1.65737289      -0.20754326
Cr       2.20434000       1.53902000       4.57879000      -1.16790714       0.08033591      -0.73177528
Cr       0.03444000       2.90241000       2.91862000       0.29072461       1.24274174       1.42550937
Cr       4.20150000      -0.03855000       8.89802000       0.24149275       0.63830093       0.82959449
O        2.21803000       0.09680000       3.22317000      -0.20238221      -0.68766983      -0.89185961
O        4.14640000      -1.40786000       4.49811000      -0.23777923       0.04203258      -0.74580251
O        4.14448000       1.32285000       4.44125000       0.72570458       0.14711839       0.33601599
O        2.02746000       2.98530000       3.17069000       0.08199936       0.24137197      -0.03710033
O        2.25528000       0.00848000       5.93808000       0.03408205       0.13672464      -0.62707436
O        0.00716000       1.59710000       4.45505000       1.05798364       0.43625241       0.14871852
O        0.10618000       4.36772000       4.44654000      -0.30048247      -0.15861969       0.01153955
O        1.99663000       3.02831000       5.84409000      -0.11185531       0.13022777       0.21453774
Zn       1.09619000      -0.01974000       1.52936000      -0.28268577      -0.10968110       0.24684178
Zn       3.11198000       3.01112000       7.50152000       0.15671515      -0.48176284       0.02839793
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.4365801 magmom=11.9979688 free_energy=-97.4365801 stress="0.027674529502159616 0.0014093122323009248 0.000512987750120589 0.0014093122323009248 0.010326361391878825 0.007490074392677095 0.000512987750120589 0.007490074392677095 0.0018666676452354337" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.08057000      -1.43200000       4.64777000      -0.92292045      -0.54792396      -3.15437824
Cr       2.20024000       1.52349000       4.51218000      -0.53908067      -0.30832513       0.10726852
Cr       0.08303000       2.99223000       2.90682000      -0.81940207      -0.41637410       0.47536993
Cr       0.01656000       2.94860000       5.90641000      -1.34410260       0.35199202       0.68389308
O        2.29639000       0.08069000       3.18646000      -1.10773523      -0.57459461      -0.41895559
O        3.95501000      -1.38054000       4.39256000       2.84382747      -0.17886446       0.77276400
O        4.22061000       1.41651000       4.42431000      -0.05506513      -0.61705116       0.41069912
O        2.08818000       2.90266000       3.20023000      -0.72491112       1.30310540      -0.69280312
O        2.23674000      -0.00607000       5.86846000       0.20240823       1.22520216       0.66486692
O        0.01025000       1.65621000       4.41137000       0.81871605      -0.88872643       0.13167676
O        4.22942000       1.23669000       7.42043000       0.71683546       1.62382003       0.16575981
O        1.99620000       3.07539000       5.82302000       0.24354364      -1.31948732       0.95709208
Zn       1.15494000       0.02832000       1.55291000      -0.50505790       0.18101329       0.03540257
Zn       3.01352000       2.94259000       7.50731000       1.19294430       0.16621426      -0.13865582
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.64165309 magmom=11.9997994 free_energy=-97.64165309 stress="0.011592509039812347 0.004316517729828554 -0.01013856671550303 0.004316517729828554 0.02564443030599489 0.017123824641942998 -0.01013856671550303 0.017123824641942998 0.0008673745153677879" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.03646000       4.48149000       4.61575000       1.69021637       1.19814737      -1.16321308
Cr       2.15906000       1.49272000       4.41544000       0.29732631       0.18356911       0.60509971
Cr       0.08627000       3.08421000       2.94576000      -1.71737507      -1.51264224      -0.03991845
Cr       4.23665000      -0.04083000       8.95402000      -0.12670089      -0.35172189      -0.01566900
O        2.23230000      -0.06192000       3.11456000       0.51110983       0.14891770       1.04962086
O        4.19010000      -1.32749000       4.43214000      -0.45250623      -0.43865554       0.81782170
O        0.01303000       4.36057000       1.49688000      -0.32740836       0.75747925      -1.05921168
O        1.98580000       3.04204000       3.17121000       1.29663236       0.19496076      -0.12231941
O        2.28904000       0.14137000       5.79266000      -0.42720081      -1.45643057       0.87324249
O        0.22589000       1.64673000       4.41345000      -1.57055321      -0.38430355       0.16118946
O        0.03639000       4.33551000       4.45446000       0.29162466       0.64415081       0.80298018
O        1.98180000       2.92442000       5.87193000       0.22668375       0.66753962      -0.56785763
Zn       1.19150000       0.09902000       1.57832000      -1.07420720      -0.24838696      -1.40033895
Zn       2.95971000       2.86107000       7.50895000       1.38235849       0.59737613       0.05857381
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.1348701 magmom=11.9995965 free_energy=-97.1348701 stress="0.0048899304285741334 0.007926742804210067 0.001561846507753011 0.007926742804210067 0.018184146486579417 -0.011044875159371694 0.001561846507753011 -0.011044875159371694 0.011387001697035375" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.08432000       4.46340000       4.51343000       1.56121362       0.82298341       2.24001184
Cr       2.12233000       1.46236000       4.36310000       0.37699643       0.86983429       1.57729797
Cr       0.00267000       3.10568000       2.99079000       0.59584386      -0.25913020       0.67514966
Cr       4.21238000      -0.05811000       3.01657000       1.90830078      -0.05597972      -0.63630649
O        2.25717000      -0.14622000       3.21790000      -0.29391197       1.26849901      -1.63105386
O        0.13122000       1.72786000       1.61108000      -1.50812253      -0.27221718      -0.70478907
O        4.19070000       1.35932000       4.42824000      -0.17401552       0.71819387       0.15585615
O        2.00833000       3.20313000       3.12536000      -0.00822708      -2.08664021      -0.49874046
O        2.29660000       0.07872000       5.81982000      -0.69151995      -0.50269497       0.43866521
O        0.20415000       1.60505000       4.45422000      -1.62597663       0.39739991      -0.14732577
O        0.17215000       4.49597000       4.60596000      -1.32708564      -1.39610849      -0.51871484
O        1.97996000       2.87372000       5.79672000       0.45710047       0.76360180       0.21947456
Zn       1.18450000       0.15426000       1.54400000      -0.12969158      -1.37130155      -0.51847857
Zn       2.97366000       2.80766000       7.50813000       0.85909573       1.10356003      -0.65104632
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.73146776 magmom=11.9996303 free_energy=-98.73146776 stress="0.03389267361976975 0.00016088911587742975 -0.00016501148910036574 0.00016088911587742975 0.03423159992973479 0.0007622949019129764 -0.00016501148910036574 0.0007622949019129764 0.034223119516387346" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.11987000       4.49643000       4.49553000       0.00002592       0.00038996      -0.00014935
Cr       2.11986000       1.49881000       4.49616000       0.00031513      -0.00006537      -0.00038591
Cr       4.23973000       0.00000000       5.99529000       0.00005509      -0.00002691      -0.00039249
Cr       0.00000000       2.99762000       5.99463000      -0.00016482       0.00035804       0.00047474
O        2.21654000      -0.00114000       3.13320000       0.04712796       0.01505331       0.07142698
O        4.14306000      -1.36326000       4.49561000      -0.04719302       0.07112775       0.01495956
O        4.14307000       1.36325000       4.49731000      -0.05327254      -0.07595391      -0.01156760
O        2.02320000       2.99650000       3.13258000      -0.05286079       0.01134831       0.07609900
O        2.21653000       0.00113000       5.85971000       0.05286222      -0.01149150      -0.07597319
O        0.09667000       1.63438000       4.49498000       0.05306638       0.07571264       0.01154624
O        0.09667000       4.36089000       4.49668000       0.04726851      -0.07119122      -0.01488617
O        2.02320000       2.99877000       5.85909000      -0.04721164      -0.01522126      -0.07132222
Zn       1.05993000      -0.00000000       1.49881000      -0.00001734      -0.00035585      -0.00023916
Zn       3.17980000       2.99763000       7.49347000      -0.00000105       0.00031601       0.00040957
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.40856449 magmom=12.0009711 free_energy=-97.40856449 stress="-0.01590499136560613 0.0016711536201689655 0.007312169206507498 0.0016711536201689655 0.011820040184173933 0.023104850026781767 0.007312169206507498 0.023104850026781767 0.008110349858626523" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.06043000       4.47693000       4.43004000       1.82862404       0.35925546       1.51633300
Cr       2.10526000       1.50656000       4.45167000      -0.09000976      -0.96041564       2.63289458
Cr       0.00490000       2.92961000       3.00004000      -1.92635717       1.69800790      -0.87398136
Cr       4.21924000       0.01992000       3.04270000       1.26479029      -0.03350636      -0.33005954
O        2.28554000       0.13022000       3.13160000      -1.39928925      -1.72274817      -0.68522747
O        4.10850000      -1.32117000       4.45209000       0.05139595      -1.03148346       0.33818015
O        4.06939000       1.41406000       4.54209000       1.09989937      -0.25716057      -0.09489270
O        1.89321000       2.86243000       3.19596000       2.14214369       2.18395496      -2.19326530
O        2.24686000      -0.02915000       5.94104000      -0.02238426      -0.05280218      -1.74177483
O        0.04538000       1.69942000       4.40445000      -0.04287073      -1.78051559       1.93044927
O        0.19589000       4.32091000       4.64002000      -1.92819110       1.26554118      -1.48374629
O        2.02352000       2.93127000       5.81575000       0.10406106       0.75057398       0.82894700
Zn       1.11542000       0.00777000       1.45433000      -0.75607233       0.10907737       0.63469503
Zn       3.21776000       3.03316000       7.54953000      -0.32573979      -0.52777890      -0.47855155
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.88242649 magmom=11.9958066 free_energy=-96.88242649 stress="0.008089743460073838 -0.0009658923741049762 0.009166160271810154 -0.0009658923741049762 0.010199998638002847 -0.01098995496589386 0.009166160271810154 -0.01098995496589386 0.018011019843487158" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.08112000       4.46302000       4.43579000      -0.69340513      -1.13720512      -1.51457620
Cr       2.08634000       1.46770000       4.54601000      -0.04339019       1.40941735      -1.94010044
Cr       4.13857000      -0.07122000       5.95572000       2.87700543       0.72242256       1.35570124
Cr       0.02819000       3.04975000       0.07886000      -1.01210412      -0.49989264      -1.36281102
O        2.14793000      -0.05599000       3.08957000       0.74840019       0.99846998       0.33498913
O        4.05776000      -1.40388000       4.47640000       1.25409039      -0.19160875      -0.00473195
O        4.13224000       1.35002000       4.55782000      -0.16183055       0.39885923      -0.36853885
O        2.06568000       3.11999000       2.95929000      -2.88076105      -1.27657547       3.21260515
O        2.28498000      -0.08169000       5.62032000      -2.09638042       0.65536693       3.53579718
O        0.05869000       1.57505000       4.65740000       1.36559745       2.09946418      -1.22651607
O        0.00277000       4.44735000       4.51660000       1.19081114      -2.31641253      -0.22734111
O        1.99538000       3.00282000       5.86457000       0.25708980      -0.09465820      -0.19450611
Zn       1.15470000       0.02659000       1.42268000      -0.58426824      -0.22222669       0.08684845
Zn       3.25277000       3.04653000       7.60131000      -0.22085470      -0.54542081      -1.68681939
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-95.13783913 magmom=11.9995682 free_energy=-95.13783913 stress="0.012314920236539255 0.010094747520360272 0.01652774330009747 0.010094747520360272 -0.03509818991237149 -0.051313692986575385 0.01652774330009747 -0.051313692986575385 -0.0504924250483733" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.10235000       4.39955000       4.39668000      -0.02748468       3.10697251       2.43657736
Cr       2.07042000       1.49324000       4.60720000       2.71973673       0.04304223      -1.77801149
Cr       4.12234000      -0.01746000       5.95362000       0.65190876      -2.27037854      -1.05630949
Cr       0.05708000       3.07028000       0.04360000      -1.79287593      -0.65075840       0.25019012
O        2.08828000      -0.17565000       3.11727000       1.22001263       2.16486594      -0.08825847
O        4.15822000      -1.50097000       4.53768000      -0.82814935       1.38497043      -0.21931810
O        4.17236000       1.26002000       4.49230000      -1.22696480       1.60473253       0.44967920
O        1.84586000       3.22837000       3.11191000       1.31131945      -4.59618086      -2.79089965
O        1.98632000      -0.05668000       5.74617000       2.06489811      -0.33775001      -0.46810249
O        0.30946000       1.73854000       4.78448000      -4.27059011      -2.32432707      -2.75739517
O        4.13601000       1.21369000       7.26249000       0.14492632       3.18446215       3.70457572
O        1.98235000       3.11540000       5.87454000       1.37305356      -0.82125299       0.71880120
Zn       1.18235000       0.04102000       1.38309000      -0.92535305      -0.62511982       1.96003416
Zn       3.28579000       3.03581000       7.60739000      -0.41443765       0.13672190      -0.36156289
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.03360911 magmom=12.0002017 free_energy=-97.03360911 stress="0.020280055836650494 0.0010220567812195104 0.006130924064473779 0.0010220567812195104 0.007668354599922521 0.01984917905250712 0.006130924064473779 0.01984917905250712 0.014018001791079438" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.11579000       4.43666000       4.41816000      -0.76979142       0.45025179       0.60888246
Cr       2.14154000       1.54432000       4.57407000      -2.34228436      -1.03786065      -0.28439075
Cr       4.15479000      -0.03246000       5.92462000      -0.72546014       0.01171941       1.90520161
Cr       4.23472000       0.04556000       8.98613000       0.06502952      -0.88610586       0.42039442
O        2.27758000       0.06204000       3.20011000      -1.18799115      -1.14821752      -1.04540922
O        4.10595000      -1.33384000       4.54309000       0.05296632      -1.16610154      -1.49755643
O        4.00521000       1.36668000       4.48366000       2.54342004       0.60950121       0.28306441
O        1.80632000       2.70149000       3.09784000       2.20378461       2.98176783      -0.60834579
O        2.06538000      -0.04574000       5.78155000       0.85018236      -0.17442795       0.14707884
O        0.02890000       1.62109000       4.46165000       0.61177580       1.01834850       0.90145115
O        4.14456000       1.27924000       7.52691000       1.52801339       0.47819658      -1.04302620
O        2.11747000       3.08560000       5.90007000      -1.12643939      -0.43947184      -0.58611644
Zn       1.14966000       0.03053000       1.46169000      -0.52839005       0.03562808       0.93023042
Zn       3.30599000       3.03071000       7.58502000      -1.17481554      -0.73322804      -0.13145849
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.30441752 magmom=11.9987599 free_energy=-97.30441752 stress="0.010838043717882719 0.0009882759612416384 0.0018163094144682704 0.0009882759612416384 0.00473968454626947 0.03564703190556006 0.0018163094144682704 0.03564703190556006 0.011788965532756825" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.09844000       4.48669000       4.46340000      -0.07086249      -0.70675485      -0.57819775
Cr       2.12626000       1.53392000       4.52919000      -0.03634211      -0.60150564      -0.92388858
Cr       4.17099000      -0.06141000       5.94912000       1.76138834       1.46621182      -0.67284313
Cr       4.19324000       0.00387000       2.97089000       1.07564999       0.62544340       0.17275017
O        2.26564000       0.07136000       3.13887000      -1.05140671      -0.74875776      -0.20512835
O        4.06007000      -1.32264000       4.39810000       1.01797235      -1.06235872       0.44871855
O        4.13060000       1.46588000       4.53338000       0.10063868      -1.02664894      -0.13801351
O        2.03218000       2.73146000       3.02703000      -1.06747649       2.24596329       0.63400863
O        2.27659000      -0.04488000       5.71850000      -1.65220560       0.57267044       1.91129280
O        4.15085000      -1.30957000       7.35262000       1.27937546      -0.50839080       1.78394144
O        0.13174000       4.39664000       4.64652000      -0.08109712      -0.31619805      -1.81127503
O        2.04262000       2.99514000       5.80881000      -0.40596123       0.15324567       0.53487424
Zn       1.09739000       0.02496000       1.57025000      -0.17541330       0.19119505      -0.58235538
Zn       3.27244000       3.00055000       7.56339000      -0.69425977      -0.28411491      -0.57388408
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.13268255 magmom=11.9993321 free_energy=-98.13268255 stress="0.014946466774707292 0.0019638236753379544 -0.005429075750497932 0.0019638236753379544 0.027631836013119786 0.0019271277897303842 -0.005429075750497932 0.0019271277897303842 0.0247839621640296" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.10059000       4.49428000       4.48041000       1.17229889       0.18252701       0.40523074
Cr       2.11231000       1.50338000       4.47212000       0.02177031      -0.10727426       0.40600110
Cr       0.00380000       2.97279000       2.94766000      -0.17060362       0.37786380       0.26437763
Cr       4.21355000       0.00642000       8.96545000       0.25135668       0.30232193       0.21082648
O        2.17455000      -0.03859000       3.12894000       0.71154213       0.75746120       0.59869364
O        4.14286000      -1.40731000       4.38379000      -0.31979767       0.59493520       0.90703508
O        4.18803000       1.33793000       4.52582000      -0.77647582       0.20601249      -0.65941478
O        2.00067000       3.07426000       3.10646000       0.44341955      -1.15702139      -0.33125859
O        2.21916000       0.01752000       5.89766000       0.08934430      -0.10141599      -0.64718500
O        0.07529000       1.72984000       4.51055000      -0.05832671      -1.56023605      -0.83628714
O        0.21503000       4.37353000       4.45219000      -2.30054547       0.23939132       0.13204928
O        1.93761000       2.95977000       5.78262000       1.29525245       0.34319852       1.04481454
Zn       1.05852000       0.02807000       1.59922000      -0.20723036      -0.37052325      -1.07560608
Zn       3.22175000       2.96846000       7.52961000      -0.15200466       0.29275947      -0.41927689
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.86111547 magmom=12.0000228 free_energy=-97.86111547 stress="0.014290705639286782 0.004602685998699602 -0.003077436280113769 0.004602685998699602 0.011955340960121942 -0.028378380697689432 -0.003077436280113769 -0.028378380697689432 0.019257999336298893" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.14804000      -1.48631000       4.52055000      -0.73038170       0.30921000       0.89630507
Cr       2.10808000       1.47772000       4.46032000       0.56731026       0.69519725       1.29147191
Cr       0.05013000       3.02725000       2.95331000      -1.25289971      -0.79930199       0.51522078
Cr       0.01582000       3.00670000       5.96720000      -0.12383693      -0.96618669      -0.63534853
O        2.23842000      -0.01132000       3.23374000      -0.50722812      -0.21589000      -1.84122148
O        4.14051000      -1.33445000       4.53047000       0.31290641      -0.59606528      -0.41491436
O        4.08013000       1.25067000       4.42399000       1.16630646       2.10302839       0.53256858
O        2.00501000       3.13486000       3.16337000       0.74313305      -1.32987086      -0.80900109
O        2.20113000       0.04831000       5.89573000       0.14851916      -0.58966242      -0.10594614
O        0.21141000       1.55649000       4.53574000      -1.61243805       0.77810872      -0.50418466
O        4.21958000       1.34807000       7.33840000       1.30330462       0.02332050       1.77911406
O        2.02323000       2.99735000       5.88270000      -0.21375614       0.24531400      -0.61970185
Zn       1.02064000       0.01405000       1.56951000       0.26325425      -0.31209682      -0.33246497
Zn       3.17300000       2.96033000       7.47995000      -0.06419354       0.65489520       0.24810270
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.45757409 magmom=11.9969213 free_energy=-97.45757409 stress="0.02993837938169969 -0.006961332611651102 -0.004112227138048125 -0.006961332611651102 0.008252278998677549 0.004575250540317958 -0.004112227138048125 0.004575250540317958 0.013000592574868262" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.17570000      -1.45130000       4.60889000      -0.76687179      -0.73941804      -3.14154899
Cr       2.13078000       1.47971000       4.52443000       0.30705784       0.37223080      -1.80220343
Cr       0.03098000       3.06137000       3.00376000       0.60597484      -0.55245955       0.15129298
Cr       0.05538000       2.95601000       5.94450000      -1.56843892      -0.15497252       1.44366170
O        2.26922000       0.01472000       3.08936000      -0.19702824      -0.51496404       0.73496071
O        4.13318000      -1.29128000       4.62539000       0.73795976      -0.66707100      -1.40695671
O        4.14378000       1.48680000       4.39620000      -0.46776898      -2.21479781       0.80246332
O        2.10201000       2.89655000       3.13191000      -1.00628496       1.30431434       0.47072643
O        2.25372000      -0.01356000       5.80527000      -0.36738939       1.10365095       1.80856751
O        0.12462000       1.53477000       4.43452000       0.12336648       0.95886031       0.54557430
O        4.20683000       1.24708000       7.57287000       1.24767493       1.59465778      -1.27573432
O        2.05274000       3.09666000       5.82871000      -0.29842880      -1.49082271       0.51040557
Zn       0.98896000      -0.02425000       1.50415000       1.09776813       1.29057008       0.27099388
Zn       3.10763000       2.98685000       7.43137000       0.55240910      -0.28977860       0.88779705
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.78062047 magmom=11.9987038 free_energy=-96.78062047 stress="-0.008824036286923706 0.005474724269550395 0.004357938718712329 0.005474724269550395 0.0026042345430784108 0.04754060426369692 0.004357938718712329 0.04754060426369692 -0.0026555489480776227" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.17816000      -1.43412000       4.56961000       0.70160679      -0.81129334      -0.96073662
Cr       2.19948000       1.50600000       4.51778000      -0.89242018      -1.73211159      -0.77693638
Cr       0.02920000       3.07200000       3.10080000       0.68242840       0.50789737      -1.39566512
Cr       4.23900000      -0.13710000       2.99923000       0.28202902       2.42279880      -0.02418904
O        2.29603000      -0.07600000       3.01619000      -0.80256335       0.22853958       1.50744256
O        4.21287000      -1.34485000       4.46943000      -0.53821566      -0.57820814       1.14749163
O        4.13887000       1.34885000       4.59114000       0.61023564       0.21651710      -0.66458880
O        2.01700000       2.78998000       3.17742000       0.60118428       2.50334839      -1.48325295
O        2.30137000       0.05768000       5.93053000      -0.51137543      -0.15492636      -0.62319547
O        4.22743000      -1.21805000       7.40585000       0.44165563      -3.34562724       1.38447904
O        0.31977000       4.37588000       4.72157000      -2.78234821       0.86687017      -1.57773899
O        1.98385000       2.95545000       5.74667000       1.22981730       0.25729660       1.95610455
Zn       1.00815000      -0.01069000       1.39996000       0.22756972      -0.21052115       0.72978605
Zn       3.02625000       3.02644000       7.41107000       0.75039605      -0.17058020       0.78099954
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-95.75236387 magmom=12.0000855 free_energy=-95.75236387 stress="-0.02970248578227163 0.0005902583758386097 0.009587944388009884 0.0005902583758386097 0.009096924378238936 0.017381119708322235 0.009587944388009884 0.017381119708322235 -0.020299547782541207" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.20620000      -1.46823000       4.45931000      -0.85970731      -1.65058477       2.70410748
Cr       2.23993000       1.47494000       4.45209000      -1.95492902      -0.13767330       1.03554773
Cr       0.05606000       3.07106000       3.18682000      -1.11731771      -0.48936074       0.00286248
Cr       4.17780000      -0.14841000       3.07895000       2.41379200       1.47208797      -0.77946714
O        2.24449000      -0.12039000       3.21660000      -0.30348231       2.05696623      -2.04827282
O        4.19400000      -1.46459000       4.44372000      -0.48456244      -0.00226578       1.42217195
O        4.11580000       1.11391000       4.64241000       1.47689133       2.82765929      -2.12245533
O        1.98195000       3.06139000       3.10203000       0.87346445      -0.81282912       1.12582120
O        2.32897000       0.12191000       5.94893000       0.05571783      -1.31372966      -1.00208419
O        4.18485000      -1.33991000       7.58955000       1.13124454      -0.07329691      -0.89060268
O        0.29897000       4.71199000       4.51590000      -1.57031212      -2.34399144       0.26390815
O        2.03711000       2.75770000       5.89721000      -1.16019986       1.61728090      -1.60329100
Zn       1.06223000       0.02099000       1.31238000      -0.21922951      -1.16407965       1.14918586
Zn       2.97217000       3.06781000       7.43399000       1.71863014       0.01381699       0.74256832
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.80713733 magmom=11.9992991 free_energy=-96.80713733 stress="0.012855157991080831 -0.0066054967926792016 0.0027560057753153303 -0.0066054967926792016 0.0098824105435355 -0.059360788358346774 0.0027560057753153303 -0.059360788358346774 0.005707441864576733" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.18554000      -1.54080000       4.48595000      -1.54414520       1.77234214       1.37300635
Cr       2.18775000       1.44280000       4.45579000      -0.19969576       1.01808705       0.49012132
Cr       0.02939000       3.05404000       3.23070000      -0.19334917      -1.09077481      -3.17712466
Cr       0.00490000       2.90515000       0.10072000      -0.43660258       0.38457494      -0.51066582
O        2.20211000       0.05869000       3.16166000       0.60906262      -1.26508088      -0.99654264
O        4.09064000      -1.48614000       4.62014000       1.47340603       0.81829133      -0.48720299
O        0.03512000       4.36190000       1.37642000      -0.91676417      -0.37716289       1.22239012
O        2.03995000       3.13623000       3.20910000      -0.36667257      -2.28896564      -1.23480176
O        2.36688000      -0.03051000       5.77557000      -1.03569146       0.34190768       1.13707570
O        0.10520000       1.57233000       4.63401000      -0.06407316       0.45503267      -0.81370679
O        0.01510000       4.53660000       4.36510000       0.79998979      -0.58110859       1.67150994
O        1.91831000       2.87668000       5.79922000       1.27475169       1.00423595       0.85222080
Zn       1.09667000      -0.00406000       1.29559000       0.04871630       0.15828656       0.77276360
Zn       2.99635000       3.09906000       7.47825000       0.55106763      -0.34966551      -0.29904319
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.53212546 magmom=11.9994126 free_energy=-97.53212546 stress="0.01709899330344791 -0.004385450822826038 0.008128948369934922 -0.004385450822826038 0.013564073640738025 -0.007655128498801772 0.008128948369934922 -0.007655128498801772 0.004932335828277241" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.10795000       4.46752000       4.54960000      -0.01256712       0.65316078      -2.24553986
Cr       2.14170000       1.45651000       4.48049000       1.04557379       0.17481483      -0.47810413
Cr       4.23387000      -0.01188000       6.10093000       0.46929367      -0.04501374      -1.38030800
Cr       0.04450000       2.96335000       0.08895000      -0.92075419       0.39620439      -1.17354525
O        2.28585000       0.04167000       3.03623000      -0.51880915      -0.85293535       1.03352874
O        4.15268000      -1.33365000       4.62789000       0.17418648      -0.78942433      -0.93513582
O        4.20207000       1.43638000       4.35478000      -0.66865823      -0.70775273       1.59555750
O        2.00715000       2.91129000       3.20286000       0.13736337       1.29379079      -0.62388893
O        2.26952000      -0.06404000       5.79048000      -0.25327024       0.92179143       0.51670247
O        0.21438000       1.63587000       4.53128000      -1.64090888      -0.94731014       0.42246667
O        4.21066000       1.27400000       7.51549000       0.92250514       1.39368037       0.38990146
O        1.99079000       3.09366000       5.82991000       0.87233055      -1.53511089       1.27335975
Zn       1.12369000      -0.01426000       1.32487000      -0.42091467       0.59559940       1.34554790
Zn       3.04453000       3.10464000       7.50085000       0.81462949      -0.55149480       0.25945747
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.74469739 magmom=12.000759 free_energy=-97.74469739 stress="0.014744841918991508 -0.0036142948129579897 0.0028911758415792257 -0.0036142948129579897 0.018631779419608918 0.03783426299762919 0.0028911758415792257 0.03783426299762919 0.003060648505500899" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.05331000       4.50580000       4.51599000       1.20470813      -0.71613450      -0.08247798
Cr       2.13654000       1.48101000       4.47427000      -1.13404477       0.29280257       0.47701415
Cr       4.22736000      -0.08383000       5.93576000       0.02660096       0.71137968       2.09967393
Cr       0.02703000       3.02182000       0.03131000       0.35278434      -1.27230544       0.19270923
O        2.28608000      -0.09606000       3.13671000      -1.05889734       0.76272600      -0.50893114
O        4.20805000      -1.31913000       4.46353000      -0.49785115      -1.32170136       0.14462410
O        4.03541000       1.31325000       4.57790000       1.94799287       0.98553431      -0.73944586
O        1.96975000       2.91386000       3.13559000       0.28414225       0.84310737       0.14649932
O        2.19165000       0.04255000       5.82993000       0.33943085      -0.75185659      -0.07508649
O        0.09663000       1.61014000       4.48802000       0.41908259       0.41167984       0.22540039
O        0.12194000       4.30835000       4.67154000      -0.61051067       1.31712735      -1.98587629
O        2.13275000       3.06892000       5.93714000      -1.39415053      -0.54405282      -1.49792502
Zn       1.12342000       0.00657000       1.41371000      -0.63219631      -0.09976130       1.01256756
Zn       3.12393000       3.08155000       7.53529000       0.75290878      -0.61854512       0.59125411
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.84275233 magmom=11.9994159 free_energy=-97.84275233 stress="0.016742796800146644 0.0013911545462990693 -0.0012733147603797566 0.0013911545462990693 0.015802689286127426 0.009480815992942992 -0.0012733147603797566 0.009480815992942992 0.017886838696778967" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.07126000       4.50175000       4.47175000       0.93084921      -0.29556724       0.34683041
Cr       2.09318000       1.51564000       4.49184000       0.53415183      -0.75109418      -0.22271153
Cr       4.23023000      -0.11065000       5.89622000      -0.22779444       1.17137745       1.05056590
Cr       0.01557000       3.01768000       5.96373000      -0.57209697       0.32681756       0.36558411
O        2.15297000      -0.05756000       3.19032000       0.85552005       1.24529778      -0.93231982
O        4.14024000      -1.45237000       4.35960000      -0.18966173       0.84521899       0.64630247
O        4.15228000       1.33491000       4.62787000      -0.19550565       0.25760425      -1.83144557
O        1.95178000       3.06164000       3.13068000       0.57637485      -1.06745518      -0.59262557
O        2.21985000       0.00588000       5.80472000      -0.12450256      -0.27829301       0.71725646
O        0.06566000       1.69483000       4.49141000      -0.00968108      -0.52576078      -0.28296033
O        0.17036000       4.49704000       4.51117000      -1.42450853      -1.47730109       0.17875788
O        1.99299000       2.93178000       5.77228000       0.34129828       1.05986239       1.42890663
Zn       1.09091000       0.01813000       1.54816000       0.04720950      -0.61853481      -0.44154316
Zn       3.23146000       3.02766000       7.58967000      -0.54165276       0.10782787      -0.43059788
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.48622986 magmom=12.000266 free_energy=-97.48622986 stress="-0.0028110969799017053 0.00347769570948916 -0.006611567877398402 0.00347769570948916 0.013438103608857754 -0.042839833123846316 -0.006611567877398402 -0.042839833123846316 0.011201898453017297" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.13289000       4.47871000       4.43602000      -1.89603172       0.35770764       0.31747226
Cr       2.07242000       1.51562000       4.51260000       1.04744641       0.29793256       0.08022043
Cr       4.22153000      -0.05651000       5.91888000       0.08335833       1.20702687      -0.95547803
Cr       4.20664000       0.02417000       8.91031000      -0.61691739       0.65026053       0.05819036
O        2.19838000       0.20840000       3.13752000       0.20242277      -1.84352368      -0.18890097
O        4.01946000      -1.38268000       4.40000000       1.80349839      -0.22198974       0.08299615
O        4.23373000       1.36674000       4.31840000      -1.09171254       0.17584114       1.52491766
O        2.00343000       3.03708000       3.08156000       0.14419690      -0.45441260      -0.00960915
O        2.25889000      -0.09721000       5.84579000      -0.80894106       0.90782399      -0.07126449
O        0.08271000       1.72971000       4.44133000      -0.44388417      -1.80232138       0.00346427
O        0.03714000       4.36097000       4.32157000       0.73638836      -0.17167931       0.57008280
O        1.86125000       2.97510000       5.77257000       2.02716159       0.52732179       0.68249692
Zn       1.04633000       0.00050000       1.67837000      -0.38962458      -0.14749407      -1.56394622
Zn       3.32615000       2.97276000       7.63375000      -0.79736129       0.51750625      -0.53064200
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.75220725 magmom=11.9977429 free_energy=-96.75220725 stress="0.009258596522643754 -0.002649366689597871 -0.0012805211756089557 -0.002649366689597871 0.008379152158203805 -0.01744518113492622 -0.0012805211756089557 -0.01744518113492622 0.014555835522275523" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.12384000       4.46875000       4.42430000       0.35215063       0.50212370       0.61593125
Cr       2.10686000       1.52002000       4.53393000      -0.49398679       0.61141993      -0.21397654
Cr       4.20341000       0.05375000       5.87092000       0.31609651      -2.45423494      -1.17145344
Cr       4.14354000       0.05213000       8.85264000       2.67585931      -1.73839384       0.68575995
O        2.28893000       0.18224000       3.08435000      -1.97358241      -1.61579202       0.19240022
O        4.11716000      -1.26114000       4.46500000      -0.05221763      -1.11035351      -1.03507087
O        4.07926000       1.41692000       4.23739000       0.62860220       0.61515050       2.08498262
O        2.06333000       2.90965000       3.07901000      -0.58152223       1.04166612       0.36187775
O        2.19981000      -0.03056000       5.82583000      -0.19646752       0.44197696      -0.13411688
O        0.09463000       1.51322000       4.35991000       0.64468865       1.89634189       0.48501985
O        0.05131000       4.17192000       4.31873000       0.51405264       3.25704953       1.17398965
O        2.02806000       3.16860000       5.87594000      -0.36219370      -1.52955152      -0.69344329
Zn       0.96831000      -0.03154000       1.75022000      -0.23327149       0.51310553      -1.67209533
Zn       3.39290000       2.93044000       7.65601000      -1.23820817      -0.43050834      -0.67980495
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.03769398 magmom=11.9984184 free_energy=-96.03769398 stress="-0.018950418621662114 0.007340901394583626 -0.004383005780282573 0.007340901394583626 -0.03645425928187405 0.049291828818826815 -0.004383005780282573 0.049291828818826815 0.004602982732526464" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.12484000       4.48596000       4.46610000       1.25436842       0.58653020       0.31156223
Cr       2.11170000       1.57254000       4.54300000      -0.72867460       0.02130971      -1.24635962
Cr       4.19785000       0.04766000       5.75432000       0.87627018      -0.79034337       3.38724570
Cr       4.20458000      -0.00880000       8.81614000       0.36519902      -0.37009150       1.09943640
O        2.16764000      -0.20259000       3.08492000       1.15590122       2.00846087      -0.61568783
O        4.22822000      -1.28468000       4.35869000      -0.63821728      -0.30964267      -0.03073918
O        3.97914000       1.51084000       4.57834000       1.51858722      -1.33795747      -1.79846826
O        2.00704000       2.97049000       3.17520000       0.37470953       0.62143158      -1.73767036
O        2.14221000       0.13183000       5.73525000       0.84717395      -1.85931172       1.58491777
O        0.22573000       1.62010000       4.37040000      -2.29152082       0.59248481       0.21421015
O        0.22153000       4.44098000       4.55899000      -0.58947185      -2.15283649      -1.12949367
O        2.18260000       3.11156000       5.81006000      -1.11544728      -0.89719263       1.20337835
Zn       0.85487000      -0.03878000       1.73928000       1.08164863       1.40514605      -1.03906482
Zn       3.40090000       2.87982000       7.64408000      -2.11052633       2.48201264      -0.20326686
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.34234451 magmom=11.9998169 free_energy=-96.34234451 stress="0.004154414553045013 -0.0006046062384285167 0.0073263902603564945 -0.0006046062384285167 -0.025934479470342303 0.015393186830853549 0.0073263902603564945 0.015393186830853549 -0.005257953412023725" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.18812000      -1.46320000       4.53134000      -0.29314033      -0.55436830      -0.67690281
Cr       2.07928000       1.60731000       4.49046000       1.28917368      -2.46909559      -1.12179766
Cr       0.00487000       2.97569000       2.82481000       0.31792576       0.96755739       2.03372403
Cr       0.04675000       2.91383000       5.86225000      -0.77538972       2.98353452       2.05574432
O        2.26450000      -0.23066000       3.03725000      -0.43161085       2.28994153      -0.02948688
O        4.18988000      -1.33842000       4.29313000      -0.11418604      -0.53670382       1.62808669
O        4.07695000       1.37082000       4.60678000      -0.20822242       0.61529070      -2.30515136
O        1.99226000       3.12680000       3.04353000       0.58397292      -1.27590631       0.61273564
O        2.25597000       0.03168000       5.81899000      -0.47487825       0.12865897       0.04039395
O        0.07810000       1.83733000       4.40017000       0.32168924      -3.55561133      -1.18857354
O        0.28749000       4.39115000       4.59965000      -1.68408048       0.31154823      -0.85629899
O        2.12103000       2.89598000       5.86018000      -0.15307609       1.37823550       0.60189493
Zn       0.79140000       0.01558000       1.66894000       1.91457438      -0.61164833      -0.22641209
Zn       3.31011000       2.92847000       7.61831000      -0.29275181       0.32856684      -0.56795623
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.31777595 magmom=11.9986063 free_energy=-97.31777595 stress="-0.0028949141872286646 0.0030753315745799207 0.0057027185588551564 0.0030753315745799207 0.015322250918717188 -0.024108019383476953 0.0057027185588551564 -0.024108019383476953 0.030749279492919186" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.21156000      -1.44600000       4.55338000      -2.45227013      -1.12979896      -1.06176765
Cr       2.12098000       1.52107000       4.40124000       0.35906177      -0.83490036       0.68135473
Cr       0.06073000       2.96008000       2.99631000      -1.10429238       1.30610761      -0.62644218
Cr       0.06961000       2.96717000       5.97626000      -1.01672232      -0.41377257      -1.61202672
O        2.31568000       0.13192000       3.01672000      -1.25090980      -1.22162860       0.49291459
O        4.10737000      -1.36116000       4.49048000       0.90762206       0.29563953      -0.18022653
O        4.12798000       1.30117000       4.29491000       0.36833206       1.48813132       2.27349722
O        2.02991000       3.06009000       3.06807000       0.12169363      -0.23304899       1.23460616
O        2.32012000      -0.06925000       5.86570000      -0.94309294       1.18664067      -0.00213838
O        0.01476000       1.57090000       4.35164000       1.77375093       0.62961835       0.99439717
O        0.12963000       4.30812000       4.49204000       0.61320138       0.45267689      -0.18732174
O        2.00487000       2.87814000       5.91230000       0.93387135       0.59876120      -0.94493795
Zn       0.83234000       0.03772000       1.59097000       1.78085381      -1.19210799      -0.32761396
Zn       3.20760000       2.99602000       7.56373000      -0.09109943      -0.93231810      -0.73429477
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.70459071 magmom=11.9992861 free_energy=-97.70459071 stress="0.017167352464715232 -0.00216182984761726 -0.0007790599761571556 -0.00216182984761726 0.005448499982256138 -0.030824509750579432 -0.0007790599761571556 -0.030824509750579432 0.015695466276023695" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.12554000      -1.48030000       4.52606000       0.19719150       0.26514585      -0.13365431
Cr       2.17436000       1.43459000       4.39800000       0.01195625       1.27412577       2.49280079
Cr       0.04225000       3.00257000       3.08106000      -0.69366505      -0.88257700      -1.81328176
Cr       0.04036000       3.00559000       5.99353000      -0.19182060      -0.73435557      -0.47542101
O        2.20851000       0.13825000       3.06657000       0.63764734      -2.31988238      -0.68222355
O        4.12268000      -1.29525000       4.59501000       0.28697398      -0.39370232      -1.07262929
O        4.18096000       1.39756000       4.37240000      -0.03686259      -0.71251871       0.94022101
O        2.04939000       2.97746000       3.25733000       0.35601012       0.85813709      -2.14362188
O        2.25182000       0.00600000       5.84157000      -0.13429902       0.01732600       0.43513781
O        0.23877000       1.49830000       4.45484000      -1.69597888       0.98273059       0.48986494
O        0.11277000       4.31383000       4.42730000      -0.15181115       1.15503740       1.38527195
O        2.01213000       2.98432000       5.79280000       0.52038476       0.02418623       1.03203629
Zn       0.93833000       0.00909000       1.52421000       0.83177063       0.67091009      -0.39490995
Zn       3.13451000       3.00728000       7.49636000       0.06250271      -0.20456304      -0.05959104
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.9787519 magmom=12.0059412 free_energy=-97.9787519 stress="0.02828808473523321 -0.0005557676403712507 -0.0007902020873128446 -0.0005557676403712507 0.019595145311959355 0.028629945178638327 -0.0007902020873128446 0.028629945178638327 0.007631442246295447" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.06993000       4.49284000       4.49329000       1.44278358       0.24766011      -0.09391961
Cr       2.20257000       1.44069000       4.50730000      -0.87091285       1.58434749      -0.69988900
Cr       4.22971000       0.00269000       6.05688000       0.81078858      -0.15354786      -0.17539476
Cr       0.01175000       2.99640000       5.98159000       0.27891255       0.21767242       1.17920167
O        2.24376000      -0.19138000       3.08946000      -0.05300924       2.03318922      -0.10014449
O        4.16296000      -1.28068000       4.50107000       0.02557814      -0.94555115       0.41785416
O        4.17778000       1.34229000       4.61764000      -0.03254755       0.26176387      -1.03856167
O        2.07843000       3.01444000       3.13882000      -0.63494571      -0.55821513       0.32200958
O        2.20580000       0.05998000       5.85034000       0.25045129      -0.86029028       0.45089966
O        0.21162000       1.68135000       4.58741000      -0.82108319      -0.95933117      -1.07505054
O        0.10401000       4.41928000       4.56551000      -0.53738879      -0.39142895      -0.48670258
O        2.06516000       3.07594000       5.82225000      -0.32856317      -0.93650703       0.27952365
Zn       1.06035000       0.01149000       1.45437000      -0.34727397       0.13937228       0.44025888
Zn       3.08084000       3.00206000       7.44249000       0.81721033       0.32086620       0.57991504
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.84125355 magmom=11.9989787 free_energy=-97.84125355 stress="0.013548229900621952 0.0003522946738032941 0.0025006507634591996 0.0003522946738032941 0.02262841083144583 0.022769834914819896 0.0025006507634591996 0.022769834914819896 0.0047312644009341424" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.09762000       4.47941000       4.45928000       0.17993943      -0.16547851       0.42737090
Cr       2.17285000       1.54121000       4.59666000      -1.12426821      -1.20561857      -1.83538878
Cr       4.22294000      -0.02652000       6.01300000       0.30282139      -0.27308695       0.80809602
Cr       4.23800000      -0.01081000       3.03896000       0.01061586       0.35621794       0.09606485
O        2.31199000      -0.13112000       3.14906000      -1.38237215       1.54020915      -0.34159863
O        4.18185000      -1.40346000       4.47129000      -0.25665015      -0.17759241       0.52470873
O        4.11445000       1.29541000       4.63923000       0.71299309       1.41385519      -1.33928647
O        1.95216000       2.97733000       3.10479000       0.67159691      -0.08183221       0.65894528
O        2.25504000      -0.03101000       5.85366000      -0.34222813       0.07084740      -0.38514523
O        0.00684000       1.73965000       4.52984000       0.81745207      -1.55962693      -0.00144402
O        0.06047000       4.40991000       4.62811000       0.21969156      -0.10864570      -0.95308405
O        2.01051000       2.99586000       5.84420000      -0.05464714       0.39069670       0.11175757
Zn       1.17056000       0.02676000       1.40892000      -0.70011261      -0.39396795       1.24039289
Zn       3.07553000       3.01410000       7.42391000       0.94516808       0.19402286       0.98861095
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.62410217 magmom=12.0003493 free_energy=-96.62410217 stress="0.000532210587103831 -0.004612977442093506 -0.002123043206248738 -0.004612977442093506 0.010279392955925474 -0.030332706094371692 -0.002123043206248738 -0.030332706094371692 0.005949953298681913" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.14960000       4.45568000       4.44013000      -1.74077032       0.29603178       0.33628357
Cr       2.06238000       1.59720000       4.58824000       0.52505207      -2.97843263      -0.69543482
Cr       4.23458000      -0.09019000       5.99852000      -0.90636761       0.70910232      -0.03506493
Cr       4.19959000       0.00541000       3.12052000      -0.99005839       0.51976392      -1.96431633
O        2.18840000       0.29727000       3.17977000       0.31370298      -2.85687435      -0.79285627
O        4.11489000      -1.53418000       4.55059000       0.42178016       1.28142806      -0.78148229
O        4.11699000       1.47981000       4.38130000       0.42349548      -0.53526585       1.51904487
O        1.87926000       2.91540000       3.26199000       1.70817689       1.20780094      -2.12599228
O        2.29807000      -0.13928000       5.74150000      -0.82049662       1.49680227       1.16007996
O        4.16011000      -1.44577000       7.41985000       1.47054910       1.53821906       1.36930561
O        0.08364000       4.28862000       4.49384000      -0.37468322       0.51238534      -0.02948386
O        1.87590000       2.96773000       5.86884000       1.17776579       0.89378125       1.31598969
Zn       1.28592000       0.02383000       1.41993000      -0.77426708      -0.25264021       0.42089886
Zn       3.12970000       3.03530000       7.45997000      -0.43387923      -1.83210189       0.30302823
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.35006286 magmom=11.9976889 free_energy=-96.35006286 stress="0.0024870242695280258 0.0073598294825399065 -0.0038227833251878148 0.0073598294825399065 0.01953812023818542 -0.03809560183790694 -0.0038227833251878148 -0.03809560183790694 -0.01228019912697006" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.10846000       4.44557000       4.45523000      -1.15697579       0.22052115       0.88693824
Cr       1.96016000       1.49826000       4.50736000       3.60112020       1.95246172       0.98539498
Cr       4.20308000      -0.13105000       5.98942000       0.72653757       1.45389301      -0.88585289
Cr       4.10856000       0.07799000       3.10088000       1.71412166       0.09020764      -1.82050210
O        2.10218000       0.25905000       3.09334000       0.98955517      -2.01113622       1.10440970
O        4.04621000      -1.35648000       4.49655000       0.63680316      -0.24611118      -0.47851308
O        4.15789000       1.54479000       4.30810000      -0.80948267      -0.60414175       1.60988865
O        2.08808000       3.02786000       3.14709000      -1.25888481      -0.66262875       0.08543408
O        2.22234000      -0.00133000       5.75700000      -0.08181118      -0.21550816       0.16739513
O        0.12477000       1.61710000       4.53686000      -2.43308610      -0.14892448       0.11179956
O        0.07156000       4.21492000       4.31765000      -0.23144838       1.70684585       1.70910509
O        1.87132000       3.12288000       6.07333000       0.46822742      -0.65044265      -1.89620720
Zn       1.38459000       0.00087000       1.46304000      -2.47408195      -0.39480853      -1.25323373
Zn       3.19185000       2.97257000       7.53349000       0.30940569      -0.49022765      -0.32605645
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.33417324 magmom=11.9988385 free_energy=-96.33417324 stress="0.011667858129564838 0.01497626642936469 0.009614593204030356 0.01497626642936469 -0.008013642736584864 0.02062060225513934 0.009614593204030356 0.02062060225513934 -0.020807788634035724" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.00699000       4.44093000       4.51635000       1.92583151       1.20938237      -0.55605072
Cr       2.02468000       1.47677000       4.46916000       0.79740425       2.13333618       0.28327067
Cr       4.19441000      -0.08308000       5.94889000       0.35222396       2.01997958      -0.29568436
Cr       4.11554000       0.17143000       2.98455000       1.62564897      -1.14800292       0.76268791
O        2.19669000      -0.17168000       3.20138000      -1.39599164       2.57660228      -1.37720986
O        4.05483000      -1.15066000       4.37037000       0.59763277      -2.45815000       1.37987525
O        4.05473000       1.43111000       4.50557000       0.18940700       0.43318830       0.06796639
O        2.05891000       3.08178000       3.08775000      -1.29446748      -1.37123386       0.72906151
O        2.16421000       0.14294000       5.79816000       0.29310819      -1.65672569       0.40167727
O        0.08616000       1.76823000       4.63700000      -0.67552648      -1.49393938      -1.81589696
O        0.02981000       4.37046000       4.39565000       0.50432644      -0.92675206       0.02056531
O        1.93470000       3.18707000       5.92868000       0.21270933      -1.40346381       0.26302870
Zn       1.36639000      -0.04381000       1.46225000      -1.98587300      -0.26415336       0.76878789
Zn       3.26628000       2.86919000       7.59316000      -1.14643382       2.34993237      -0.63207899
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.08955631 magmom=12.0003755 free_energy=-97.08955631 stress="0.0057073290805068275 0.008340799208096897 -0.0009593681870307818 0.008340799208096897 -0.00033595596328901326 0.03401022575949949 -0.0009593681870307818 0.03401022575949949 -0.009355976136086182" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.02967000       4.49205000       4.53405000       2.51629986       0.34895361      -0.90552574
Cr       2.11721000       1.55144000       4.46923000      -2.49522793      -1.10832772       0.85140036
Cr       4.19655000       0.03508000       5.90543000      -0.92396817      -1.87135438       1.58673350
Cr       4.20344000       0.14575000       8.93580000      -0.50513090      -3.54347192       1.89804145
O        2.15285000      -0.08894000       3.18135000       0.38209463       1.38264180      -0.46923475
O        4.14009000      -1.29998000       4.46487000      -0.18833186      -0.34404491      -0.39443079
O        4.01750000       1.39481000       4.61944000       1.69818665       1.43070143      -2.23929462
O        1.83399000       2.94663000       3.19831000       2.49326934       0.93406971      -1.55288949
O        2.18759000       0.02331000       5.81385000      -0.32952865       0.02949200       0.03138117
O        4.15812000      -1.28944000       7.45573000       0.76035120      -0.28430964       0.46190744
O        0.10266000       4.35849000       4.49328000      -0.82031006       0.62560375      -0.61750966
O        1.99003000       3.01234000       5.78728000      -0.09136324      -0.06087913       1.41866034
Zn       1.24910000      -0.08958000       1.47893000      -1.26333995       0.57709258       0.30372534
Zn       3.27833000       2.88929000       7.60958000      -1.23300093       1.88383282      -0.37296455
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.84991284 magmom=12.0003939 free_energy=-97.84991284 stress="0.032383609688483105 -0.007230705079328543 0.004192793305550649 -0.007230705079328543 0.02706337279990349 -0.025139767811546386 0.004192793305550649 -0.025139767811546386 0.028449080418637453" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.15748000      -1.45400000       4.49838000      -1.02883089      -1.53362953      -0.88965806
Cr       2.08549000       1.56761000       4.49848000      -0.09597658      -0.97977643      -0.89936883
Cr       4.17644000       0.04713000       5.93387000       1.02545821      -0.39182624       0.55063441
Cr       0.00820000       2.96209000       5.98791000      -0.51032353       0.66578356      -0.39742452
O        2.20508000       0.20419000       3.10207000       0.48330626      -1.91859350       0.24743276
O        4.15200000      -1.41752000       4.51259000      -0.32552183       0.82697619      -0.54060955
O        4.15537000       1.45301000       4.40992000      -0.88657602      -1.55774251       0.51207154
O        1.96475000       2.96406000       3.10473000       0.05093480       1.01351206       0.41487760
O        2.19538000      -0.06628000       5.80085000      -0.04062963       1.30419885       0.48369993
O        4.18908000      -1.33914000       7.38426000       1.07718141       0.33776391       0.90612738
O        0.12121000       4.33855000       4.49525000       0.00261238       0.27754044      -0.13325887
O        1.98721000       2.88096000       5.87801000       0.29450386       1.37405257       0.32691691
Zn       1.11044000      -0.09652000       1.50651000       0.28227807       1.05345601       0.01568986
Zn       3.22645000       2.98845000       7.60528000      -0.32841651      -0.47171539      -0.59713057
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.73779292 magmom=11.999425 free_energy=-97.73779292 stress="-0.00148268947328282 -0.0022947374542041502 0.004349635483084438 -0.0022947374542041502 0.02096768425769804 -0.022295853956577717 0.004349635483084438 -0.022295853956577717 0.014500823179156953" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.19263000      -1.48173000       4.44205000      -2.25033737       0.52653973       1.55574307
Cr       2.06437000       1.52986000       4.47979000       2.40510401      -0.04374913      -0.03579485
Cr       4.20804000       0.02740000       5.99324000       0.52126870       0.67618856      -0.46060822
Cr       0.02238000       2.86851000       6.00523000       0.46878217       2.85929547      -0.97188917
O        2.31221000       0.09666000       3.12174000      -1.67388418      -1.06357064      -0.76333240
O        4.10220000      -1.35084000       4.47653000       1.31319328      -1.23125794       0.85848184
O        4.12298000       1.26454000       4.34963000       0.29028801       1.40926463       1.71398357
O        2.06450000       3.12539000       3.14238000      -0.56322166      -1.31852302      -0.35225253
O        2.22678000       0.04378000       5.81052000      -0.41634614      -0.27004091       0.54766534
O        0.16486000       1.69243000       4.47555000      -1.36356801      -1.23807803      -0.51458920
O        0.14464000       4.34513000       4.46065000      -0.26536817       0.44433070       0.16416391
O        2.00141000       2.99682000       5.92643000       0.73253178      -0.05678927      -0.74621023
Zn       1.01271000      -0.05973000       1.52427000       0.32734800      -0.06937188      -0.23924698
Zn       3.17650000       3.04528000       7.56808000       0.47420958      -0.62423827      -0.75611415
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.78686758 magmom=11.9985211 free_energy=-97.78686758 stress="0.02434143506009147 0.001060779790402494 -0.0026554027906584223 0.001060779790402494 0.01462178307052226 0.02921752916768064 -0.0026554027906584223 0.02921752916768064 0.020797991568096662" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.09893000       4.50461000       4.47433000       1.07592475       0.70348194       0.86909155
Cr       2.17680000       1.47298000       4.45243000      -0.55357658       0.00978308       0.40737213
Cr       0.03038000       3.03374000       3.04148000      -0.72271820      -1.44610053      -0.10890203
Cr       0.05731000       2.94794000       5.97738000      -0.39815702      -0.09805999       0.41993282
O        2.18752000      -0.23102000       3.05799000       1.02200353       2.22707581      -0.04167943
O        4.20655000      -1.38734000       4.54057000      -0.78473687       0.92172355      -0.34187345
O        4.11498000       1.25190000       4.58045000       0.82321376       1.19726392      -1.76685598
O        2.02289000       3.03902000       3.18206000       0.58074969      -0.77302933      -1.04636362
O        2.23768000       0.12755000       5.88417000      -0.22492412      -1.18937838      -0.01143316
O        0.20917000       1.58757000       4.50971000      -0.62988920       0.53100753      -0.07620091
O        0.12950000       4.38861000       4.45401000      -0.70004622       0.00291788       0.97788039
O        2.09315000       3.10422000       5.79289000      -0.47656439      -1.36781008       0.98149747
Zn       0.93300000      -0.01948000       1.53011000       0.82923762      -0.48005814      -0.35259899
Zn       3.14904000       3.06886000       7.48417000       0.15948325      -0.23881724       0.09013322
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.07217433 magmom=11.9970024 free_energy=-97.07217433 stress="0.030827379696339658 -0.009428584541732442 -0.00545823592509633 -0.009428584541732442 0.010872589285007749 0.030081384564165526 -0.00545823592509633 0.030081384564165526 0.02252261835026772" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.02959000       4.55145000       4.58110000       1.86788418      -0.56733253      -1.35640668
Cr       2.30490000       1.39871000       4.45325000      -2.96673567       0.63982079       0.04794449
Cr       0.06451000       2.97379000       3.07667000      -0.42110478      -0.20725550      -0.22529756
Cr       0.07841000       3.05862000       5.96943000      -1.05526433      -2.53937569       1.46007272
O        2.22224000      -0.22916000       3.06159000       0.46651280       1.69063821       0.67334627
O        4.16919000      -1.24002000       4.56319000      -0.41751780      -1.00532589      -0.64296228
O        4.22599000       1.40595000       4.60648000      -0.26918551      -1.66699939      -0.74135908
O        2.02899000       2.73402000       3.04506000       0.39173388       1.49531400       0.33536494
O        2.24167000      -0.00993000       5.91036000      -0.09468775       0.18045232       0.02857591
O        0.13185000       1.60175000       4.52350000       0.48198554       0.25554209       0.05313592
O        0.04044000       4.37722000       4.61236000       0.60931357       0.42747243      -1.26705369
O        2.08148000       2.96284000       5.73457000      -0.13147855       0.03910739       0.77309545
Zn       0.88230000       0.01815000       1.51636000       1.42237891       1.51428962      -0.00206643
Zn       3.12368000       3.08069000       7.37720000       0.11616550      -0.25634785       0.86361002
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-95.77194435 magmom=11.9990152 free_energy=-95.77194435 stress="-0.0010387250558986563 0.002905285908912946 -0.008885034636750581 0.002905285908912946 -0.030337673592896307 -0.037900340687582704 -0.008885034636750581 -0.037900340687582704 -0.038234666805593676" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.05686000      -1.41890000       4.62665000       0.26516034      -2.36531842      -2.39311233
Cr       2.28089000       1.37423000       4.47629000      -1.51747851       3.05945788       1.86904529
Cr       0.08689000       2.86843000       3.09500000      -0.01358449       2.30177271      -1.23216630
Cr       0.04131000       3.04106000       0.04237000       0.35065455      -1.05389869      -1.42573923
O        2.37283000       0.11177000       3.23193000      -2.25759838      -3.41518692      -2.50475948
O        4.01158000      -1.21089000       4.49268000       1.37197197      -2.82632652       0.67047994
O        0.03638000       4.29351000       1.45370000       0.14545439       1.50754568       1.93593945
O        2.06618000       2.62432000       2.97279000      -0.24512185       1.89223228       0.56812625
O        2.25407000      -0.14665000       5.92729000      -0.18609574       1.96884245       1.64372469
O        0.12133000       1.71494000       4.55120000      -0.31746879      -2.64873684       0.30975153
O        0.12033000       4.36295000       4.58605000       0.17391899       0.26152410      -1.14184059
O        1.99581000       2.77197000       5.80382000       0.66545931       1.97983554       0.08601185
Zn       0.89724000       0.13591000       1.49469000       0.69119758      -0.36546546      -0.06958788
Zn       3.09916000       3.07950000       7.28612000       0.87353063      -0.29627780       1.68412681
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.48140292 magmom=11.9992108 free_energy=-96.48140292 stress="-0.05518028037124633 0.021265178562515696 -0.008362294772039655 0.021265178562515696 0.027269780355541687 -0.01676103615629541 -0.008362294772039655 -0.01676103615629541 0.04216037531884075" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.11975000       4.48889000       4.54763000      -0.81665437       0.31498986      -0.74307781
Cr       2.14519000       1.50137000       4.57394000       0.96927784      -2.08773004      -0.84935691
Cr       0.11025000       2.85865000       3.05560000      -1.62705697       1.21249810      -0.54487409
Cr       4.22365000      -0.07065000       3.07289000      -0.77380310       0.69696651      -0.90534038
O        2.21483000       0.03112000       3.15930000       0.41314351      -0.26698081       0.70255701
O        3.99906000      -1.55459000       4.51566000      -0.65792447       3.84107199       0.38706208
O        0.00611000       4.27287000       1.55146000      -0.74971337      -0.16954389      -0.16246947
O        2.03266000       2.86015000       3.07751000       0.90186343       0.24051407       0.49748990
O        2.27971000       0.00115000       6.09146000       0.49547891      -0.32551000      -2.06382514
O        0.09428000       1.48539000       4.58876000       0.78354316       1.28531489      -0.08060839
O        0.28498000       4.35487000       4.30462000      -2.53167291      -0.26285345       1.57876445
O        1.95479000       2.93632000       5.84616000      -0.17227331       0.48136694      -0.09248722
Zn       0.98819000       0.25696000       1.46937000       2.97741667      -4.03034830       0.52617723
Zn       3.12059000       3.05834000       7.27308000       0.78837497      -0.92975589       1.74998874
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.90687867 magmom=12.0011331 free_energy=-96.90687867 stress="-0.015128828997577644 -0.006577136979279034 -0.002478921841973242 -0.006577136979279034 -0.00013120038532021502 -0.0019728533102809334 -0.002478921841973242 -0.0019728533102809334 -0.004298614110697177" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.10439000       4.43819000       4.44967000      -1.57709578       2.08380874       1.80605910
Cr       2.08749000       1.53362000       4.62662000       2.07349533      -1.03414528      -1.16202995
Cr       0.06143000       2.93295000       2.99805000      -0.37906400       0.55717194       0.68787701
Cr       4.14499000      -0.12549000       3.04964000       0.06972282       2.20485648      -0.69929710
O        2.14798000      -0.13364000       3.16008000       0.37754698       1.56353030      -0.46983191
O        4.02478000      -1.35586000       4.57631000       1.74412372      -1.45397698      -0.71437338
O        4.09057000       1.25789000       4.60517000       0.54850100       1.08426134      -1.53368690
O        2.07467000       3.05378000       3.24188000       0.15524509      -2.34919879      -2.13340705
O        2.34482000       0.08088000       5.90628000      -1.66325860      -0.91985469       0.50182704
O        0.18380000       1.49338000       4.59970000      -1.36870073       0.69036488      -0.38816062
O        0.09811000       4.28986000       4.33396000      -0.58845478       0.69285197       1.98198655
O        1.88542000       3.11837000       5.85362000       0.67747971      -1.39398072       1.19966070
Zn       1.15681000       0.21047000       1.46883000      -0.27909346      -1.19817195       0.21520562
Zn       3.17408000       3.00246000       7.33868000       0.20955270      -0.52751723       0.70817091
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.7524919 magmom=11.9989502 free_energy=-97.7524919 stress="0.03244759667884926 0.00584669648675977 -0.0021563151060555036 0.00584669648675977 0.0175116945321488 0.012083470884959754 -0.0021563151060555036 0.012083470884959754 0.011671052602592066" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.02164000       4.47261000       4.45240000       0.76211319      -0.59423753       1.30988774
Cr       2.13338000       1.50484000       4.59850000      -0.89980281       0.80131772      -1.34721866
Cr       4.23921000       0.02256000       5.98055000       0.33041933      -0.88541907       0.07774987
Cr       4.10967000      -0.05674000       3.00998000       1.82971211       0.48435804       0.62539328
O        2.18395000      -0.03922000       3.16756000      -0.85432143       0.05348520       0.12229296
O        4.23125000      -1.33519000       4.51688000      -1.15692182      -0.50682642       0.14847445
O        4.05999000       1.34419000       4.45703000       1.04476834       0.39187240       0.79525643
O        2.07805000       2.93055000       3.15568000      -0.89207069       0.78507135       0.22192356
O        2.20724000      -0.01147000       5.80393000       0.16918698      -0.54266896       0.58440273
O        0.11115000       1.65607000       4.54020000      -0.48259638      -0.73301764      -0.68173144
O        4.16008000       1.29075000       7.59823000       1.31740658       0.29566175      -1.49688911
O        1.91884000       3.03156000       5.94044000       0.41359993      -0.07156817      -0.91054393
Zn       1.25685000       0.12133000       1.47877000      -1.21825785      -0.39379702       0.00543433
Zn       3.21478000       2.94834000       7.41634000      -0.36323549       0.91576836       0.54556779
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.91493943 magmom=11.9980647 free_energy=-97.91493943 stress="0.045284561862956374 0.0022104427277384975 0.0008759049044788059 0.0022104427277384975 0.017415374383672945 -0.0070848196526124224 0.0008759049044788059 -0.0070848196526124224 0.0038070762928461275" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.99998000       4.47493000       4.52522000       1.96398136      -0.81173605      -0.93894645
Cr       2.13295000       1.52008000       4.50283000      -1.06469994      -0.15503345      -0.13704116
Cr       4.20710000       0.03554000       5.96865000      -0.29425481      -1.02964357      -0.62478861
Cr       4.17618000       0.02170000       3.01150000       0.50482401      -1.27179879       0.48129666
O        2.15331000       0.04171000       3.22515000       0.29807475      -0.61599105      -0.72590270
O        4.17580000      -1.36584000       4.47669000      -0.65858405       0.22752170       0.04929735
O        4.15854000       1.42805000       4.46615000      -0.25394265      -0.35074940       0.31597107
O        1.91381000       2.94679000       3.13783000       1.03141387       0.67955060      -0.27776164
O        2.15167000      -0.12971000       5.79687000       0.61302658       1.79300256       0.64675080
O        4.21858000      -1.29557000       7.41213000       0.43216336      -0.76075924       0.99301483
O        0.04383000       4.31208000       4.55881000      -0.39631454       0.72407706      -0.78025383
O        1.99623000       2.92764000       5.82863000      -0.16042494       0.69361520       0.74244524
Zn       1.26943000       0.03416000       1.48893000      -1.37503850       0.11526657       0.28927499
Zn       3.22638000       2.94937000       7.50055000      -0.64022450       0.76267787      -0.03335654
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.53246991 magmom=11.9985878 free_energy=-97.53246991 stress="-0.0004905118323394275 -0.0011358499783196937 0.0014972595772881723 -0.0011358499783196937 0.015897159488747425 -0.00469804424947954 0.0014972595772881723 -0.00469804424947954 0.015432066782783502" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.10009000       4.44965000       4.56269000      -0.72812818       1.64171225      -1.51261366
Cr       2.06214000       1.53983000       4.37851000       0.16834069      -0.58644215       1.41398119
Cr       4.16412000      -0.02634000       5.92727000       0.49867638       1.20446674       1.26284493
Cr       0.04933000       3.02921000       0.04508000      -1.31985028      -0.15760158      -1.39347059
O        2.21535000       0.01064000       3.19422000       0.18435200       0.09881409      -0.95487837
O        3.97639000      -1.30520000       4.45309000       2.64022902      -1.23836274       0.12345214
O        4.16747000       1.38330000       4.53931000      -0.34828440       0.31456078      -1.15747502
O        1.89542000       3.08358000       3.11997000       1.21806510      -1.04105330      -0.65659495
O        2.23530000       0.05227000       5.83346000      -1.23709763      -0.10279133       0.07032141
O        4.20192000      -1.33774000       7.44983000       1.03218931       0.31518934       0.36537799
O        0.16517000       4.42293000       4.34310000      -1.38454865      -0.40229575       1.59844189
O        2.01765000       2.94229000       5.77338000      -0.00495322       0.05275461       1.35237418
Zn       1.19952000      -0.06134000       1.51700000      -0.55077468       0.23652495       0.03737585
Zn       3.20201000       2.99594000       7.59704000      -0.16821544      -0.33547591      -0.54913697
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.91307369 magmom=11.9995161 free_energy=-96.91307369 stress="-0.015925894379397003 -0.005393297479079031 0.015554188343827317 -0.005393297479079031 0.039686422835361855 -0.008053246304116836 0.015554188343827317 -0.008053246304116836 0.02588172512422171" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.20748000      -1.49195000       4.49883000      -1.64116576       0.55410420      -0.41843660
Cr       1.98918000       1.52264000       4.30753000       3.63154696      -0.62913822       1.72943814
Cr       4.13104000      -0.02693000       5.94575000       0.88623260       1.93400187       0.84391128
Cr       0.11506000       3.01260000       6.00233000      -1.30617795       0.41306643      -0.62664134
O        2.35686000      -0.01274000       3.00986000      -1.16032509      -0.16308728       0.79282092
O        4.18080000      -1.38965000       4.46840000      -0.00145140      -0.11992936       0.54480561
O        4.06096000       1.30435000       4.41593000       0.45398886       0.81502900       0.61258106
O        2.06257000       3.07158000       3.09968000      -1.91022834       0.00711243       1.36619230
O        2.18048000       0.28022000       5.85984000      -0.11937127      -2.39181203      -0.36320041
O        0.17727000       1.69575000       4.57298000      -2.40503422      -0.49399462      -1.46815367
O        0.09026000       4.44296000       4.37491000       0.83577028      -0.58811589       0.66559744
O        2.01231000       3.05576000       5.90484000       1.31003484       0.41288950      -0.69468463
Zn       1.06091000      -0.17559000       1.55759000      -0.00967511       0.62807806      -0.56289440
Zn       3.16823000       3.04630000       7.68061000       1.43585561      -0.37820407      -2.42133570
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.57656532 magmom=11.998382 free_energy=-96.57656532 stress="0.036240398091071685 -0.01687588845011313 0.003123808745568234 -0.01687588845011313 -0.009192991577074447 0.0061457649313865215 0.003123808745568234 0.0061457649313865215 0.012547961172945859" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.22598000      -1.39988000       4.39473000      -0.11225305      -1.20797460       2.63128149
Cr       2.08890000       1.45130000       4.34709000      -0.58727487       0.61054188       1.17978727
Cr       4.14346000       0.09178000       6.02680000       0.59261152      -1.25468970      -0.76224162
Cr       0.12162000       3.00642000       5.91747000       0.60030642      -0.93846236       1.59681084
O        2.33269000      -0.04426000       2.99419000      -0.70920334       0.11781987      -0.12473602
O        0.18800000       1.57684000       1.57599000      -1.98109086       1.32466697      -0.70868114
O        4.00983000       1.29578000       4.35444000       0.67802821      -0.28736043       1.09242360
O        1.95520000       3.04469000       3.28674000       0.72946031       0.25443730      -2.60578576
O        2.12827000       0.08436000       5.76906000       0.67945709      -0.45368726       0.10845412
O        0.12431000       1.71010000       4.44797000      -0.22976958      -0.72993667       0.17347442
O        0.13753000       4.33449000       4.56185000      -0.41136655       2.03442520      -1.19853614
O        2.15028000       3.26997000       5.91634000      -0.45515097      -1.27185213      -0.24257099
Zn       0.89769000      -0.27542000       1.57653000       1.44105081       2.11712945      -0.42985334
Zn       3.18704000       3.08272000       7.66747000      -0.23480515      -0.31505753      -0.70982674
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.40677229 magmom=11.9992483 free_energy=-96.40677229 stress="0.02797972508649903 -0.015477320295447917 0.00221427422791164 -0.015477320295447917 -0.01898346152674056 0.010590529127511284 0.00221427422791164 0.010590529127511284 -0.0003580148858454745" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.22437000      -1.41092000       4.41661000      -0.33731115      -2.38570563      -0.24308307
Cr       2.17303000       1.41203000       4.44262000      -2.44039051       1.57055341      -0.61702660
Cr       4.19475000       0.13917000       6.06860000       0.40518253      -2.14750987      -0.66179935
Cr       0.14798000       2.96804000       5.90886000      -0.70822902       0.42591860       0.92939412
O        2.20142000      -0.03254000       3.05384000       0.40621353       0.64595422      -0.67668862
O        0.01886000       1.78517000       1.53644000      -0.00620072      -1.83979756      -0.91854811
O        4.06420000       1.20754000       4.48153000       0.56546863       1.15281148      -0.83057705
O        1.94850000       3.05261000       3.12040000       0.90161742      -0.34952877       0.27937064
O        2.23581000      -0.13410000       5.72578000      -0.67708543       2.98135717       2.28690730
O        0.02551000       1.68044000       4.36228000       1.69660170       0.28948148       1.49111745
O        0.15603000       4.46725000       4.56509000      -0.32140657      -0.17709748      -0.43872452
O        2.17210000       3.23481000       5.83772000      -0.67184514      -2.37615618       0.02443653
Zn       0.81012000      -0.25544000       1.57245000       1.66168857       2.75173227      -0.08122618
Zn       3.19707000       3.09823000       7.60648000      -0.47430385      -0.54201316      -0.54355253
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.03048396 magmom=11.99843 free_energy=-97.03048396 stress="-0.007909440223682986 -0.009507396920068703 0.005775388299811597 -0.009507396920068703 0.006732253928792319 -0.015350193181398346 0.005775388299811597 -0.015350193181398346 0.01628149051817696" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.18912000      -1.53643000       4.46876000      -1.81161859       1.53555761      -0.47179086
Cr       2.13025000       1.44980000       4.49823000       1.13438818      -1.36304816      -1.65639009
Cr       0.03488000       3.05357000       3.05845000      -0.55534380       0.04514792      -1.01285229
Cr       0.13027000       2.95694000       5.96589000      -2.33459278       2.04493137       0.20204625
O        2.15988000       0.07435000       3.08633000       0.60062645      -1.02393824       0.17814036
O        4.04544000      -1.30099000       4.35860000       2.05658159      -1.46396157       1.62474983
O        4.16538000       1.25312000       4.49468000      -0.18409455       0.39046135      -0.25396302
O        2.05426000       3.00787000       3.02827000      -0.37827134       0.10959608       1.23811021
O        2.27131000       0.08678000       5.95554000      -0.41690833      -1.18020218      -0.46003787
O        0.22541000       1.72871000       4.52778000      -1.77912021      -1.39639826      -1.07534417
O        0.16273000       4.52536000       4.44060000       0.42317479      -1.47750112       0.42812941
O        2.04389000       2.82623000       5.73369000       1.30676306       2.85226476       2.13722311
Zn       0.81561000      -0.08733000       1.56205000       1.53364993       1.14747913      -0.16394767
Zn       3.18803000       3.09008000       7.50896000       0.40476561      -0.22038867      -0.71407319
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.76492837 magmom=11.99873 free_energy=-97.76492837 stress="0.0009145430353791865 0.009127856280100826 -0.007858863596269998 0.009127856280100826 0.013476404448604973 -0.013737903277486148 -0.007858863596269998 -0.013737903277486148 0.03765171191293419" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.10584000       4.43229000       4.48631000       1.32671307       1.04835861       0.81529070
Cr       2.13736000       1.43172000       4.48420000       0.36682429       0.65524624       1.24639265
Cr       0.06170000       2.98126000       3.00229000      -0.93605735      -0.39927911      -0.38595606
Cr       0.01821000       3.01654000       0.02513000       0.20966996      -1.04510681      -0.90769836
O        2.23965000       0.00106000       3.17659000      -0.29367638      -0.54889579      -0.60893468
O        4.09002000      -1.47713000       4.43084000      -0.77120575       2.83335535       0.61938981
O        4.18532000       1.32900000       4.46000000      -0.10484675       0.02880435       0.59375417
O        2.06057000       2.99049000       3.17556000       0.29662385      -0.57022802      -1.06418875
O        2.26944000       0.10773000       5.99867000       0.03237720      -1.18600274      -1.03616079
O        0.16511000       1.62769000       4.52920000      -0.49835854      -0.00927148      -0.33679120
O        0.21275000       4.31132000       4.41025000      -1.56280311       0.73784343       1.06845467
O        2.05777000       2.90225000       5.89429000      -0.54941557       0.73402021      -0.70788793
Zn       0.89920000       0.07731000       1.54853000       2.18645529      -1.86373129      -0.12437095
Zn       3.19552000       3.07114000       7.40993000       0.29769980      -0.41511295       0.82870672
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.69160881 magmom=11.9992189 free_energy=-97.69160881 stress="0.018123706726853272 -0.003121392913287479 -0.00582237777589221 -0.003121392913287479 0.0023825885863282222 0.012727231876482017 -0.00582237777589221 0.012727231876482017 -0.0011004861680727878" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.08753000       4.46016000       4.52407000      -0.27941468      -0.28298033      -0.29216149
Cr       2.16186000       1.43194000       4.51566000      -0.98023988       0.99008418       0.20276928
Cr       0.03284000       2.92978000       2.96263000       0.31430007       1.68385917       2.40192064
Cr       4.18262000       0.02029000       3.02207000       1.10574316      -0.75242611      -0.47011294
O        2.25247000      -0.10948000       3.19043000      -1.25833654       1.12817998      -0.94091155
O        4.06967000      -1.24714000       4.57158000       1.07321238      -2.88781456      -1.84206141
O        4.14785000       1.34688000       4.51846000       0.20202198       0.72969213       0.03206613
O        2.06769000       2.91647000       3.19164000       0.01126988       0.17009031      -0.63091824
O        2.27554000      -0.05829000       5.83475000      -1.09927537       0.71407137       1.09249223
O        0.06993000       1.58903000       4.45600000       0.97090234       0.29792295       0.61034457
O        0.06799000       4.22307000       4.53096000      -0.19458357       1.63854579      -0.86665292
O        1.95790000       3.13040000       5.90755000       0.18888255      -1.89843283      -0.02451246
Zn       1.04927000       0.13646000       1.52982000       0.19251099      -0.70055572      -0.22222350
Zn       3.21429000       3.02982000       7.37536000      -0.24699330      -0.83023633       0.94996165
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.79310416 magmom=11.9999314 free_energy=-97.79310416 stress="0.03138996321447259 0.010627936289257331 -0.00435225148056286 0.010627936289257331 0.020429824880140956 0.013066195641743321 -0.00435225148056286 0.013066195641743321 0.018253256713605892" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.06691000       4.47344000       4.53557000      -0.01448068      -0.27965036      -1.57483242
Cr       2.13109000       1.49377000       4.55517000      -0.06936986      -0.29771360      -0.99648779
Cr       0.01036000       2.95868000       3.03218000      -0.17057986       0.56129528      -1.30732910
Cr       4.16723000      -0.01841000       2.98646000      -0.60223923       0.56333031       0.92957411
O        2.11424000      -0.01428000       3.12753000       1.24280223      -0.25850837       1.37153867
O        4.17613000      -1.37902000       4.45970000      -1.06156542       0.50955721       0.45019943
O        4.09761000       1.40964000       4.58259000       0.38204707      -0.74947944      -0.35625015
O        2.02808000       2.88762000       3.12767000      -0.19933279       1.12327653       0.15871498
O        2.14366000      -0.08403000       5.82312000       0.88643935       0.57238383       0.45748586
O        0.16479000       1.65351000       4.49105000      -1.49178970      -0.87900981       0.17294957
O        4.16931000       1.37243000       7.52826000       1.69238327      -1.46616667      -0.38922351
O        1.86689000       3.00655000       5.82278000       1.54643499       0.06764295       1.01169882
Zn       1.20845000       0.14467000       1.49542000      -1.18450160      -0.81705568      -0.27753197
Zn       3.22104000       2.95520000       7.40018000      -0.95624777       1.35009782       0.34949349
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.17004068 magmom=11.9989367 free_energy=-97.17004068 stress="0.005494482665465693 -0.002025508566202641 0.005169614843002957 -0.002025508566202641 0.008904287208283299 -0.02739325144944719 0.005169614843002957 -0.02739325144944719 -0.013186642424884897" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.04618000       4.47721000       4.45747000       1.79540547       0.16996795       1.18892406
Cr       2.07930000       1.55869000       4.53410000       0.28303023      -0.88379866      -0.27347956
Cr       4.20968000       0.04627000       6.05450000      -0.99255628      -2.17279045      -2.47551676
Cr       4.13744000      -0.04625000       3.00795000       1.40488368       0.30216576       1.19123903
O        2.18580000       0.08572000       3.29479000      -0.70506053      -0.88787093      -2.43703315
O        4.07659000      -1.48846000       4.33285000       0.06262708       0.50933381       1.34182114
O        4.06748000       1.30505000       4.57457000       0.84688728       0.81199175      -0.81811546
O        1.89552000       3.06954000       3.12109000       1.32558019      -0.95242805      -0.33607920
O        2.19386000       0.01637000       5.81689000       0.42492821      -0.55955438      -0.19246016
O        0.03253000       1.62607000       4.56768000      -0.18227361      -0.21771707      -0.87552897
O        0.12969000       4.28872000       4.43699000      -1.49338244       1.52730555       1.78086323
O        2.01538000       2.84719000       5.90014000      -0.81332775       1.98341990       0.23480333
Zn       1.34826000       0.10410000       1.45467000      -2.01382826      -0.17753543       1.27618002
Zn       3.17616000       2.91996000       7.46387000       0.05708675       0.54751026       0.39438244
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.57333722 magmom=11.9999525 free_energy=-96.57333722 stress="-0.02715589457189513 -0.0026738788747653164 0.000498436158431304 -0.0026738788747653164 0.015291228302761663 -0.004978235056268274 0.000498436158431304 -0.004978235056268274 -0.013267981522153041" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.11424000       4.49911000       4.41538000      -1.97320217      -0.21208589       1.76707030
Cr       2.03583000       1.58511000       4.47752000       0.24598584      -0.10247056      -0.10784540
Cr       4.12945000       0.06129000       5.94240000       2.90395307      -1.04169319       1.49877006
Cr       4.18686000      -0.07018000       3.10725000       1.42396387       0.34816514      -2.93983006
O        2.21836000       0.04233000       3.14837000      -0.66776875       0.38951368       0.14763499
O        3.95321000      -1.43072000       4.44015000       3.24104317      -0.36835927       0.89182339
O        4.16085000       1.28003000       4.42139000      -0.19354116       2.16115970       0.94660345
O        1.90576000       3.11532000       3.11021000       0.02137962      -1.69302637       0.06874025
O        2.32544000       0.06049000       5.71274000      -3.48247260       0.10583691       0.98211281
O        4.06649000      -1.38115000       7.51558000       1.92862926       0.77423997      -0.21165664
O        0.16740000       4.27889000       4.58930000      -1.71316933       0.85931242      -0.61074755
O        2.03414000       2.99938000       5.95143000      -0.76696904      -0.62392372      -1.31973952
Zn       1.42493000       0.02427000       1.46163000      -1.77273598      -0.33679154      -0.79043034
Zn       3.10563000       2.91658000       7.58325000       0.80490419      -0.25987729      -0.32250574
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.13925294 magmom=12.0010916 free_energy=-96.13925294 stress="0.03413720015006226 0.0019241238325277154 0.016337189414816357 0.0019241238325277154 -0.0005702327684346148 0.011571574618747553 0.016337189414816357 0.011571574618747553 -0.04482406109142995" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.12755000      -1.47660000       4.46865000      -1.31621935       0.41043346      -0.14694728
Cr       2.00695000       1.59141000       4.41853000       0.81225050      -2.37858162       0.85541399
Cr       4.15539000       0.02317000       5.88647000      -0.15481441       2.27862564       2.57285962
Cr       0.07491000       2.94495000       0.08102000      -2.76492841       1.58840632      -1.11402652
O        2.21185000       0.00390000       3.10652000       0.72693109      -0.24545798       1.26833605
O        0.00647000       1.63884000       1.67315000      -0.97668806      -0.85341348      -2.36683926
O        4.21201000       1.50862000       4.38645000      -0.86978288      -1.45533171       0.99904038
O        1.90757000       2.90941000       3.16364000      -0.41065122       2.94794231      -1.09735154
O        2.04453000       0.10511000       5.71121000       1.73236845      -0.48861340      -0.63293668
O        4.20954000      -1.24435000       7.41628000      -0.09770895      -1.27808216       0.75703103
O        4.12756000       1.40196000       7.67333000       1.93707741      -1.23427947      -1.71791980
O        1.89412000       3.07510000       5.72853000       2.34921299      -0.61064983       1.43003437
Zn       1.40217000      -0.08428000       1.42667000      -1.63733284       0.05783788       0.76487344
Zn       3.07189000       2.91479000       7.69781000       0.67028567       1.26116404      -1.57156782
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.01696914 magmom=12.0003984 free_energy=-97.01696914 stress="0.027985500392342263 -0.003918249366830356 0.013712724780011969 -0.003918249366830356 -0.0031297321249739714 8.265158677317282e-05 0.013712724780011969 8.265158677317282e-05 -0.019524452250701572" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.06899000      -1.45954000       4.51473000       0.88836866      -1.11130502      -0.36352811
Cr       2.03053000       1.51248000       4.40338000       1.05253048       1.29943925       0.53537801
Cr       4.18251000       0.06736000       5.96018000      -0.96298394      -0.65476526      -0.51088676
Cr       0.06681000       3.03807000       5.98231000      -0.25877014      -0.92060875       1.16153519
O        2.34629000      -0.04042000       3.28642000      -1.18368721       0.43816673      -3.37435692
O        0.07189000       1.68367000       1.52592000      -0.78906025      -0.25348169      -0.33813561
O        4.09760000       1.43557000       4.52156000       0.56134370       0.03118110      -0.72706754
O        1.83719000       3.12921000       3.14865000       1.64549460      -0.58750469      -0.34846119
O        2.08350000       0.05792000       5.66439000       0.80099458      -0.17389278       2.30918313
O        0.10242000       1.70102000       4.45845000      -1.35380344      -0.76688165       0.24815480
O        4.21088000       1.32220000       7.47115000       0.23798623       1.43640195       0.56291651
O        2.05233000       3.01365000       5.74684000      -0.18173393       0.09258504       1.26833034
Zn       1.29796000      -0.16549000       1.41232000      -1.10059452       0.85931060       1.12650183
Zn       3.08401000       2.95886000       7.71285000       0.64391520       0.31135516      -1.54956368
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.40106057 magmom=11.9984773 free_energy=-97.40106057 stress="0.0035833327021919307 -0.005680994724199136 0.006417969383965686 -0.005680994724199136 0.039865905906246016 -0.013337089002915503 0.006417969383965686 -0.013337089002915503 0.021869626584929382" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.07622000       4.51633000       4.52486000       2.33973939       0.50286654      -0.53837449
Cr       2.09545000       1.48720000       4.43614000      -0.46111342       0.67993107       0.60079670
Cr       4.17908000       0.07064000       6.00128000       1.43082763      -1.61779041      -0.52430575
Cr       0.02521000       3.06273000       5.95903000       0.23778349      -1.40754197       0.14724818
O        2.27197000       0.00047000       3.00005000      -0.34589774       0.57723904       1.46506600
O        4.18012000      -1.29318000       4.33762000      -0.35674271      -0.69307718       1.60163042
O        4.06827000       1.32395000       4.51405000       0.56813646       1.16796839      -0.77549621
O        1.95310000       3.23325000       3.10581000      -0.32844374      -2.17946237       0.61087391
O        2.28156000      -0.01260000       5.86722000      -1.36027205       0.27751575      -0.64614548
O        0.07514000       1.59158000       4.54221000       0.80308450       1.17160751      -0.74457572
O        0.13627000       4.40928000       4.42139000      -0.95881869       0.39223218       1.11099833
O        2.13266000       2.97641000       5.91009000      -1.17092907       0.31219439      -1.19107187
Zn       1.16224000      -0.18831000       1.45722000      -1.04996249       0.93823430      -0.02358837
Zn       3.12550000       3.01301000       7.64926000       0.65260844      -0.12191725      -1.09305567
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.87795058 magmom=11.9980547 free_energy=-97.87795058 stress="-0.018854025497461558 -0.007967919550358726 0.002586323402928537 -0.007967919550358726 0.027552218461381763 -0.004849283031055948 0.002586323402928537 -0.004849283031055948 0.03616330671525425" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.18344000      -1.48174000       4.50099000      -2.59264014       0.21545660      -0.13176996
Cr       2.13152000       1.50816000       4.50179000      -0.06590899      -0.33409098       0.01991137
Cr       4.23939000      -0.00264000       5.99740000       0.44310989       0.71509535      -0.07084321
Cr       4.23429000       0.00208000       8.96041000      -0.35536308       0.93475465      -0.25917631
O        2.18944000       0.12922000       3.02794000       0.33421527      -0.99892631       0.87261687
O        4.02772000      -1.34518000       4.43556000       2.57159161      -0.38994504       0.38542200
O        4.11037000       1.34879000       4.39883000      -0.03641719      -0.49669164       1.10261447
O        2.00467000       2.96137000       3.20451000       0.39284067       0.94509007      -1.20627592
O        2.28684000      -0.01439000       5.89962000      -0.63678765       0.24981102      -0.29712755
O        0.17350000       1.71494000       4.49282000      -1.25311130      -1.05567872      -0.15732008
O        0.16814000       4.49829000       4.56551000      -0.35130684      -1.01900487      -0.79183043
O        1.97641000       3.01193000       5.83219000       1.07804209       0.07316631       0.90522569
Zn       1.00094000      -0.15550000       1.49561000       0.62485980       1.32363275      -0.20751352
Zn       3.18892000       3.05558000       7.54045000      -0.15312413      -0.16266919      -0.16393343
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.84698158 magmom=11.9995682 free_energy=-97.84698158 stress="0.0340962778265501 -0.0030963060037182137 -0.003040918708180416 -0.0030963060037182137 -0.0052075212942715296 0.011212457519839502 -0.003040918708180416 0.011212457519839502 0.012850646659492187" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.17260000      -1.47541000       4.47784000      -0.88321239      -0.57480158       0.89956341
Cr       2.15123000       1.51665000       4.56566000      -0.42371858      -0.18287810      -0.25930190
Cr       0.08381000       2.95960000       2.98742000      -0.80143959       0.96230890       0.12484508
Cr       4.19634000      -0.01423000       8.95527000       0.55064727       0.43033615       0.61542663
O        2.21992000       0.05595000       3.27226000      -0.34276492      -0.80582181      -1.95475364
O        4.20595000      -1.41422000       4.60601000      -0.80728118       0.62134547      -1.21547823
O        4.12476000       1.26900000       4.47941000       0.57814318       0.64323905       0.39733990
O        2.07794000       2.87839000       3.13824000       0.29515217       1.45799860      -0.37424123
O        2.19622000       0.01337000       5.82943000       0.27123652      -0.40947184       1.15911818
O        0.10800000       1.70487000       4.43713000      -0.03551111      -0.98290227       0.98681865
O        0.13834000       4.36272000       4.55537000      -0.23670470       0.33014118      -1.03740751
O        1.96661000       3.06453000       5.83838000       0.78019907      -0.45488476       0.59680935
Zn       0.87823000      -0.06180000       1.51529000       1.51386969      -0.28032205      -0.16804072
Zn       3.24321000       3.08184000       7.42857000      -0.45861544      -0.75428693       0.22930203
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.28575135 magmom=11.9987978 free_energy=-97.28575135 stress="0.05156954376150138 -0.0019989511508418088 -0.01133546246039443 -0.0019989511508418088 -0.015107173488722026 -0.006492351589056467 -0.01133546246039443 -0.006492351589056467 0.0056030147072783955" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.07863000       4.49103000       4.51593000       1.13263834      -0.23334887       0.24218325
Cr       2.15268000       1.49316000       4.61582000      -0.16410544      -0.67340825      -1.01497815
Cr       0.13261000       2.96191000       2.98882000      -0.76952632      -0.86538732       0.58919076
Cr       4.18787000       0.00784000       2.98599000       0.60498133      -0.59943572       0.52314297
O        2.23074000      -0.14714000       3.20528000      -0.46536316       2.09812428      -0.77540914
O        0.02177000       1.71096000       1.56798000      -1.21818129      -0.65385781      -1.11058332
O        4.17715000       1.26866000       4.62168000      -0.51714367       1.38789355      -1.62250509
O        2.15241000       3.09532000       3.04136000      -0.39721599      -1.18456978       1.26648680
O        2.16708000      -0.02464000       5.89786000       0.13724278      -0.00655599       0.20993797
O        0.08914000       1.60350000       4.55687000       1.48500158       0.86829043      -0.28094273
O        0.09618000       4.22262000       4.38252000      -0.06750821       1.89958829       1.77538077
O        2.07480000       3.02066000       5.88623000      -1.13651288      -0.28884310      -0.98182966
Zn       0.83597000       0.02746000       1.52772000       1.53680780      -0.82803510      -0.10956384
Zn       3.27528000       3.05940000       7.32276000      -0.16111487      -0.92045461       1.28948940
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.366767 magmom=11.9986583 free_energy=-96.366767 stress="-0.01648883860682534 -0.0008887210695216756 -0.002975630968587905 -0.0008887210695216756 0.0006874434913736573 -0.009030112349770721 -0.002975630968587905 -0.009030112349770721 0.014081281449940877" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.01999000       4.45447000       4.58067000       1.53759576       2.02407530      -1.36884299
Cr       2.15539000       1.40400000       4.61425000       1.49003571      -0.15510147      -1.90114010
Cr       0.13996000       2.94248000       3.02304000      -1.37367303       1.04507371      -0.20794270
Cr       4.20693000       0.02158000       3.03735000      -0.38958592       1.70369612      -1.89176286
O        2.19685000      -0.00225000       2.98902000      -0.06885000       0.37575627       1.90527355
O        4.01002000      -1.19183000       4.37474000       1.06394406      -2.73786751       2.86487798
O        4.11107000       1.44850000       4.52454000       0.35884598      -1.37895004       0.24753281
O        2.08996000       3.14235000       3.19953000      -0.00353631      -1.72934748      -1.34058620
O        2.20058000      -0.07617000       5.96649000       0.36607227       0.19296969      -0.28073193
O        0.34427000       1.67588000       4.64309000      -3.94748831      -1.25754464      -1.76188972
O        0.08317000       4.35342000       4.46813000      -0.13168901      -0.40190153       0.26823968
O        2.00490000       2.90303000       5.76124000       0.74554465       1.39131057       2.73250234
Zn       0.88441000       0.09537000       1.53369000       0.73332015       0.14360473      -0.45467622
Zn       3.30124000       2.97348000       7.25510000      -0.38053600       0.78422629       1.18914637
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.07514274 magmom=11.9969777 free_energy=-96.07514274 stress="-0.05738676583240279 0.011337455873579054 -0.0029747243581798245 0.011337455873579054 0.01147883998632868 -0.010365589744848186 -0.0029747243581798245 -0.010365589744848186 0.005345681967150073" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.04618000       4.49963000       4.57740000       0.34605857      -1.49072681      -0.41827506
Cr       2.18681000       1.31584000       4.52425000      -2.82633875       5.52759354       2.14704921
Cr       0.06237000       2.96144000       3.05507000      -0.87807030      -0.32598331      -0.60369913
Cr       4.20158000       0.08650000       3.01974000       0.03129460      -2.37351015       0.19403546
O        2.19287000       0.26677000       3.09377000       0.08705458      -3.94751034      -1.97063923
O        3.91628000      -1.47903000       4.55035000       2.00267171       1.85146319      -0.41320236
O        4.07499000       1.39773000       4.42048000       1.83161197      -0.01264543       1.57688740
O        1.94042000       2.88889000       3.24490000       1.14591499       1.14010114      -0.38373666
O        2.31522000      -0.06348000       5.91845000      -1.09818281       0.36879335       0.66988603
O        0.08391000       1.58956000       4.42894000       0.17931655       0.12110374       1.21998456
O        0.12387000       4.43417000       4.69745000      -0.19707532      -0.64097400      -1.76898659
O        1.96180000       2.98611000       5.95504000      -0.45559247      -0.21116839      -0.92463195
Zn       0.99952000       0.18501000       1.51489000       0.54435473      -1.16600161      -0.56026806
Zn       3.31185000       2.90816000       7.24297000      -0.71301806       1.15946509       1.23559638
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.09037117 magmom=12.0021872 free_energy=-97.09037117 stress="-0.008685159993816333 0.008543386379689707 -0.00011197499555974048 0.008543386379689707 0.011646151527715516 0.0275899693617599 -0.00011197499555974048 0.0275899693617599 0.014194028258036107" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.11609000       4.47096000       4.55411000      -0.06334124      -0.28393103      -0.41535976
Cr       2.09704000       1.48386000       4.50086000      -0.04145738      -0.66138822       0.69174225
Cr       4.19363000      -0.03980000       6.05661000       0.82910927       0.58019048      -0.35357930
Cr       4.19407000       0.04161000       3.01657000      -0.45551814      -1.43440971       1.10996812
O        2.24634000      -0.02219000       3.11814000      -0.67904627       0.13976422       0.86399555
O        4.08297000      -1.42355000       4.69263000      -0.20117838       0.33871009      -1.59131382
O        4.23539000       1.27326000       4.55699000      -1.12178064       1.26556587      -0.17280247
O        1.92986000       2.83269000       3.21402000       0.85243079       1.59697871      -0.66568798
O        2.24330000       0.02843000       5.88864000      -0.88207855       0.02967004      -0.39895620
O        4.08785000      -1.40779000       7.39603000       1.97495470       0.49959872       1.89647252
O        0.15807000       4.33196000       4.60940000      -0.89726737       0.57188120      -1.14273732
O        1.86109000       3.05845000       5.97067000       1.61458388      -1.15482300      -1.05582852
Zn       1.13921000       0.21308000       1.46759000      -0.11131749      -1.35168493       0.37861733
Zn       3.28122000       2.89392000       7.29334000      -0.81809316      -0.13612244       0.85546962
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.14659773 magmom=11.9984767 free_energy=-97.14659773 stress="0.044975637008121794 0.004755429452088533 0.0038156358360462725 0.004755429452088533 -0.015117095465983225 -8.621283584267367e-05 0.0038156358360462725 -8.621283584267367e-05 -0.02038872876180718" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.15703000       4.42951000       4.51905000      -1.24410107       0.44876979      -0.10599258
Cr       2.02699000       1.60374000       4.51756000       1.42132101      -3.02985718      -1.15794835
Cr       4.15372000      -0.01921000       6.03740000       0.71038035       0.68798651      -0.42249675
Cr       4.17818000      -0.04393000       3.06955000       0.23096224       1.64496548       0.05450500
O        2.22387000      -0.23988000       3.19750000      -0.44661493       2.76165907      -1.36863291
O        4.15436000      -1.29031000       4.56537000       0.19403588      -1.70242849       0.02095036
O        4.16220000       1.32706000       4.61939000      -0.65797210       0.78575317      -1.19948975
O        2.02732000       3.00677000       3.14448000      -0.16249300      -0.56256727      -0.50621716
O        2.10178000       0.08219000       5.78222000       0.73269172      -0.77477977       0.42167968
O        0.00689000       1.68878000       4.61402000       0.01504949      -1.38596063      -1.30928038
O        0.08196000       4.29453000       4.40618000      -0.03181626       0.59612607       1.73751697
O        1.95474000       2.95698000       5.80153000       0.48163475       0.82216697       1.95097717
Zn       1.23600000       0.17012000       1.45455000      -1.00102621      -1.04669126       1.18327587
Zn       3.22552000       2.88769000       7.37182000      -0.24205186       0.75485753       0.70115282
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.9128172 magmom=11.9998805 free_energy=-97.9128172 stress="0.023735551428163745 0.0038103629841706906 -0.0037208813264440815 0.0038103629841706906 0.03237546205991923 -0.008106072146724463 -0.0037208813264440815 -0.008106072146724463 0.016597119303065542" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.12012000       4.43489000       4.47216000      -0.23359939       0.60049891       0.24611289
Cr       2.05548000       1.54028000       4.48841000       0.58009600      -0.34851194      -0.37940762
Cr       4.16983000       0.04272000       5.99670000       0.67366799      -0.61797949      -0.16672832
Cr       4.17820000      -0.03121000       3.10025000       1.12508973       0.81165091      -1.73466570
O        2.17935000       0.00871000       3.13506000       0.33158233      -0.35483549       0.51348659
O        4.17275000      -1.40143000       4.46369000      -0.52565975       0.33727045       0.94944529
O        3.99113000       1.43312000       4.48078000       1.70023802      -0.53766819       0.33238427
O        2.02775000       3.05787000       3.08123000      -0.88518142      -0.57354677       0.32016076
O        2.16597000      -0.00746000       5.74429000       0.28917776      -0.20905152       1.07388536
O        0.14325000       1.61545000       4.58964000      -1.55534516       0.30610057      -0.75318996
O        0.05084000       4.29875000       4.51124000       0.35113715       0.07148918       0.18317492
O        2.08181000       2.97448000       5.87470000      -1.11785289       0.39594905      -0.35346506
Zn       1.25538000       0.08782000       1.49357000      -1.26340583      -0.47167987      -0.63794327
Zn       3.17559000       2.91929000       7.46240000       0.53005546       0.59031421       0.40674987
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.50846848 magmom=11.9977363 free_energy=-97.50846848 stress="-0.01376744844085045 -0.0008146711686182658 0.002093801804650575 -0.0008146711686182658 0.03435721840237203 -0.014571516683561884 0.002093801804650575 -0.014571516683561884 0.01849555961264967" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.06777000       4.47527000       4.45001000       1.02162462       0.22973732       1.07523282
Cr       2.11249000       1.44997000       4.44885000      -1.26248004       2.48314084       2.01581240
Cr       4.22387000       0.06828000       5.94973000      -0.71975408      -1.64453977       0.65040686
Cr       0.00345000       3.02551000       0.03279000       0.24133527      -1.61901309      -0.45415892
O        2.24044000       0.18452000       3.13229000      -0.25750573      -2.74047994      -1.14897557
O        4.06865000      -1.41124000       4.51352000       0.74441283       0.39285094      -0.62232905
O        4.10228000       1.39795000       4.40980000       0.65839130       0.46870494       1.08066664
O        1.86519000       2.99257000       3.13021000       2.10376096       0.14494668      -0.36442365
O        2.31259000      -0.11510000       5.85770000      -1.58037823       1.26732290      -0.31432973
O        0.06340000       1.61359000       4.40461000       0.26488202       0.18408797       0.92354923
O        0.10420000       4.31123000       4.62667000      -0.77100537       1.44675712      -1.80177457
O        1.97823000       3.07480000       5.87126000       0.47344528      -1.11242449      -0.04300147
Zn       1.20241000      -0.02254000       1.50814000      -1.01895875       0.32788305      -0.48754446
Zn       3.14928000       2.98522000       7.57327000       0.10222993       0.17102553      -0.50913052
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.59282329 magmom=11.9990464 free_energy=-97.59282329 stress="0.003509463224592823 -0.010823926504021048 0.007786212342663589 -0.010823926504021048 0.015690950057333408 0.02002839823862695 0.007786212342663589 0.02002839823862695 0.013469950416093352" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.07441000      -1.46006000       4.49939000       0.62230175      -0.04715804      -0.43052643
Cr       2.10504000       1.47190000       4.49044000       0.40734878      -0.23379929      -0.22532231
Cr       0.01041000       2.98829000       2.93782000      -0.32659147       0.54365841       0.45319076
Cr       0.07962000       3.02563000       5.90283000      -2.71243428      -0.02219891       1.02530823
O        2.30671000      -0.06986000       3.08316000      -0.72866326       1.04617012       0.28331810
O        4.05602000      -1.29162000       4.46503000       1.24578723      -1.29315392      -0.27925960
O        0.09280000       4.30640000       1.51575000      -2.00692153      -0.34144601      -0.88355146
O        1.99579000       2.94325000       3.19418000       0.07889867       0.52853646      -0.26676207
O        2.23493000       0.01808000       5.87896000      -0.27045664       0.17683114      -0.57933130
O        0.04272000       1.69194000       4.37907000       0.51640042      -0.89837900       1.02034051
O        0.07554000       4.50006000       4.44051000       0.15341109      -0.95452342       0.16606328
O        1.93133000       2.99891000       5.77610000       2.14648153      -0.09209536       0.74464964
Zn       1.08102000      -0.13042000       1.49510000       0.48722172       1.72289677       0.25187209
Zn       3.13099000       3.07711000       7.67799000       0.38721600      -0.13533895      -1.27998943
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.687043 magmom=11.9995422 free_energy=-96.687043 stress="0.0572698631903542 -0.012438694917448643 0.011272551531167617 -0.012438694917448643 -0.007733004987810642 0.012247254900150894 0.011272551531167617 0.012247254900150894 -0.01166645447033601" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.13232000      -1.40860000       4.53440000       0.00577233      -1.76270534      -0.75083789
Cr       2.11547000       1.51039000       4.52284000       1.46729242      -0.28738618      -1.36610905
Cr       0.01019000       2.91383000       2.94670000       0.49900809       1.17845767       0.08728197
Cr       0.02984000       3.01032000       5.83960000      -0.02112526       0.54249672       2.06079627
O        2.26305000      -0.18708000       3.07466000      -0.16305254       1.82229495      -0.86721549
O        0.00526000       1.65400000       1.38108000      -0.51740882      -0.68359381       0.74490218
O        4.19437000       1.15298000       4.47375000      -0.29893724       1.68903800      -0.76383005
O        2.15015000       2.99372000       3.27524000      -1.43111963       0.27096432      -0.65684400
O        2.10814000       0.15065000       5.77557000       0.89808825      -2.52705767       1.82182538
O        0.15848000       1.67485000       4.51782000      -0.63854980      -0.66740409      -1.38812412
O        0.10142000       4.50319000       4.26147000       0.22410470      -1.17524900       1.54322085
O        2.16680000       2.93196000       5.79450000      -0.96963393       1.75190838       1.23737535
Zn       0.96132000      -0.16759000       1.49054000       0.32375610       0.82301603       0.16018015
Zn       3.13533000       3.16868000       7.71589000       0.62180534      -0.97477999      -1.86262156
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.73589339 magmom=11.9986309 free_energy=-96.73589339 stress="-0.007192614353744539 0.00014142466383441563 0.008936153451578315 0.00014142466383441563 -0.0021490146375252863 -0.021564760165298253 0.008936153451578315 -0.021564760165298253 0.02502183288006196" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.19394000      -1.45278000       4.51123000      -0.48104878      -0.80588180      -0.28692300
Cr       2.19346000       1.53418000       4.51341000      -2.67436629      -0.40361626       0.61135921
Cr       0.03776000       2.90911000       2.95669000      -0.15681445       0.20326173      -0.11690799
Cr       4.19329000       0.00226000       8.89117000       1.34221318      -1.07869302      -0.13758367
O        2.20829000       0.02059000       3.00014000      -0.07035453      -0.45290430       0.81774344
O        0.07047000       1.55039000       1.43173000      -1.60618210       1.62201310      -0.06535304
O        3.96784000       1.24871000       4.31941000       3.50863129       0.59338355       1.53208946
O        2.01307000       3.07661000       3.25527000       1.11365795      -1.02367942      -1.75048867
O        2.20477000      -0.11334000       5.85829000       0.64276660       1.43592750       0.20806650
O        0.23299000       1.61481000       4.46687000      -0.54792526       0.31014719       0.20917172
O        0.21469000       4.22017000       4.40498000      -1.16848165       1.81155123       0.50792038
O        2.21774000       3.13660000       5.95720000      -1.13899729      -1.05194401      -1.03450868
Zn       0.85384000      -0.15882000       1.49433000       1.37034088      -0.01888607      -0.12993274
Zn       3.17490000       3.21744000       7.65349000      -0.13343956      -1.14067944      -0.36465294
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.45830982 magmom=12.0032748 free_energy=-96.45830982 stress="-0.04080025228264772 -0.022606957959425494 0.008108060292075385 -0.022606957959425494 -0.012103775032191509 0.008002878960746349 0.008108060292075385 0.008002878960746349 0.01972481817530214" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.20496000      -1.55380000       4.47574000      -2.39236635       1.22243049       0.34188643
Cr       2.17430000       1.52965000       4.52089000       0.33448977      -0.43275916       0.05947927
Cr       0.06497000       2.94072000       2.97362000       0.27254614       1.34832920       0.42803739
Cr       4.17816000      -0.05089000       2.97153000       1.19261016       1.02315130      -0.01813087
O        2.19930000       0.17147000       3.10612000      -0.35468568      -1.59049661      -0.04686637
O        4.08435000      -1.29579000       4.48548000       1.85676877      -1.90479299      -0.66280451
O        4.15728000       1.37194000       4.41940000      -1.40233720      -2.27540126       0.68460916
O        2.02116000       2.99410000       3.00358000       0.68596363       0.08484288       1.66085974
O        2.43246000      -0.19567000       5.93152000      -2.69258082       1.63429187      -0.30397017
O        0.23062000       1.64314000       4.42803000      -0.48202209      -0.48253768       0.93050586
O        0.17479000       4.21112000       4.61793000      -0.29377734       2.05448866      -2.25120562
O        2.03120000       3.15645000       5.90363000       0.52806544      -2.16814319      -0.04562777
Zn       0.82059000      -0.11721000       1.49594000       2.69837427       2.76938996       0.15764852
Zn       3.21441000       3.20352000       7.55074000       0.04895131      -1.28279348      -0.93442108
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.49383675 magmom=12.0019838 free_energy=-97.49383675 stress="0.018272940367449406 0.0001662443806395106 -0.0022361864125885517 0.0001662443806395106 -0.0027797492250112854 0.001798822022855971 -0.0022361864125885517 0.001798822022855971 0.010265023092015898" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.09709000       4.40914000       4.47714000       0.18766024       1.78747338       0.38838350
Cr       2.14382000       1.48096000       4.52225000       0.41902764      -1.60046792      -0.43739053
Cr       0.07952000       3.01792000       3.02064000      -1.03138054      -1.38588662       1.06968077
Cr       4.22349000      -0.04259000       3.03098000      -0.66429057       0.68825865      -0.51792158
O        2.18721000       0.02065000       3.23949000       0.07311643      -0.86238618      -1.29222907
O        4.08854000      -1.39293000       4.46046000       0.18977422      -0.10510886       0.66247483
O        4.20098000       1.18588000       4.60939000       0.01928368       2.75850563      -2.00735576
O        2.11964000       2.91680000       3.07775000      -0.53554060       0.64489983       0.41413283
O        2.27686000       0.02327000       5.90758000      -0.53095239      -0.79498791       0.25101644
O        0.16789000       1.67259000       4.53240000      -0.72226613      -0.11694915      -0.54706491
O        0.09506000       4.50062000       4.47643000       0.55469447      -1.84939926       0.16330390
O        1.92383000       2.86021000       5.77338000       1.37798485       2.12055926       1.84863728
Zn       0.91331000       0.02562000       1.50264000       1.33399473      -0.78855598       0.02054465
Zn       3.25043000       3.12311000       7.41187000      -0.67110605      -0.49595487      -0.01621235
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.72835832 magmom=11.9988987 free_energy=-97.72835832 stress="0.029093913202106813 0.0018806856690340742 -0.004314877923101947 0.0018806856690340742 0.009892250370053585 0.003457264041984453 -0.004314877923101947 0.003457264041984453 0.009163539892792325" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.03248000       4.46641000       4.50771000       2.24906951      -0.41839184       1.04719255
Cr       2.13527000       1.39214000       4.51054000      -0.46271383       1.72164040      -0.24825893
Cr       0.03963000       3.02772000       3.07447000      -0.70969779      -1.08041671      -1.88122117
Cr       0.00037000       2.98775000       0.05391000      -0.05719125      -0.54795448      -0.02852599
O        2.21145000      -0.17825000       3.16893000      -0.00539684       1.83694366      -0.71263434
O        4.10225000      -1.40243000       4.52330000      -0.23785627       1.02086260       0.50498974
O        4.17394000       1.32955000       4.51802000      -0.28632470       0.03401598       0.10492088
O        2.06206000       2.95954000       3.25209000      -0.23592256      -0.29111008      -1.32992173
O        2.09316000       0.06255000       5.87834000       1.18631591      -1.26576795       0.12361497
O        0.06141000       1.70033000       4.54222000       0.33263849      -0.75387819      -0.23711250
O        0.12864000       4.40665000       4.38651000      -1.08220467       0.00652176       1.59763234
O        2.01429000       2.90800000       5.87892000      -0.58602540       0.45117515      -0.40712147
Zn       1.04283000       0.09712000       1.51103000       0.04564993      -0.85027011       0.26362996
Zn       3.24966000       3.04318000       7.31135000      -0.15034055       0.13662981       1.20281567
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.65758491 magmom=12.0004856 free_energy=-97.65758491 stress="0.006238269289567703 0.000492457398115093 -0.006616564317800835 0.000492457398115093 0.016144800032773018 -0.008930353360702342 -0.006616564317800835 -0.008930353360702342 -0.001444243655761626" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.09050000       4.49234000       4.55977000      -0.57712635      -1.08845063      -1.60130400
Cr       2.10421000       1.41199000       4.48574000      -0.60084471       1.76560644      -0.33256262
Cr       4.21084000      -0.01556000       6.03835000       0.21251532       1.37728866       0.79833357
Cr       0.00385000       2.98211000       0.06808000      -0.46628535       0.32597528      -0.57148258
O        2.25381000      -0.05004000       3.08376000      -0.50458528       0.14737390       1.03355687
O        4.05874000      -1.21759000       4.62283000       1.10856725      -2.61597104      -1.42092739
O        4.06724000       1.44571000       4.43149000       0.61380000      -0.29900255       0.94882496
O        1.93481000       2.97458000       3.20849000       0.83022623      -0.07865273      -0.66602328
O        2.17445000      -0.08353000       5.83560000      -0.16194323       1.40829037       0.96881156
O        0.05902000       1.63201000       4.50295000       0.27225073      -0.64960359       0.32934759
O        0.06049000       4.24980000       4.56902000      -0.17654190       1.54848651      -0.57206782
O        1.96323000       3.05645000       5.87646000       0.47678652      -1.21327895       0.07852173
Zn       1.15006000       0.10656000       1.52586000      -1.03119347      -0.33479762      -0.40509202
Zn       3.24012000       2.98394000       7.29525000       0.00437423      -0.29326405       1.41206342
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.48641063 magmom=11.9979166 free_energy=-97.48641063 stress="-0.011448859590050013 0.006682375189480733 -0.0029596898734124883 0.006682375189480733 0.025891329221423127 0.0035375083660689004 -0.0029596898734124883 0.0035375083660689004 0.030398598324123043" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.14413000       4.45606000       4.53411000      -0.87866620       0.85909767      -0.88146460
Cr       2.04213000       1.56818000       4.43680000       1.33343838      -0.58275605       1.06919967
Cr       4.15932000      -0.01454000       6.01781000       1.34885876       0.41327307       0.07910985
Cr       4.21292000      -0.00439000       3.05528000      -0.30129736       0.00106167       0.40945116
O        2.23202000       0.14731000       3.22587000      -0.28390773      -2.48155646      -1.15220952
O        4.18276000      -1.41370000       4.50841000      -0.92349442       0.66664181       0.16931232
O        4.02970000       1.43262000       4.53240000       1.23228762      -0.31730163       0.19579447
O        1.90044000       2.98052000       3.04754000       0.63666483       0.80547016       0.54009955
O        2.27347000      -0.02679000       5.88395000      -1.40759083      -0.08198216      -0.22333952
O        0.12783000       1.50563000       4.50159000      -1.43932120       1.26169921      -0.00056376
O        4.21607000       1.34698000       7.67852000       1.44227758      -0.73826593      -1.67430035
O        1.92957000       2.99630000       5.79670000       0.87168034       0.06333204       1.00191720
Zn       1.21489000       0.09372000       1.52556000      -0.67214944      -0.75557916       0.09198177
Zn       3.22768000       2.90176000       7.36872000      -0.95878032       0.88686575       0.37501177
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.70402103 magmom=11.99925 free_energy=-96.70402103 stress="0.020532923326252048 0.0029185691884987966 0.002195381922527177 0.0029185691884987966 0.01382697240266708 0.013099430535642479 0.002195381922527177 0.013099430535642479 -0.001696983831060032" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.15658000       4.45143000       4.43697000      -0.19529614       1.02526775       1.82741034
Cr       2.03258000       1.72671000       4.41570000       0.99055348      -4.46953864       1.24361453
Cr       4.16588000       0.03170000       6.01079000      -0.11444323      -1.61569167       0.13478881
Cr       4.15279000       0.02100000       3.05905000       1.65251609      -0.79592321      -0.27311365
O        2.17488000      -0.01314000       3.28963000       0.16565534       1.32824624      -1.68939838
O        4.11717000      -1.55472000       4.32225000       0.04400694       1.49934974       1.04236246
O        4.20126000       1.29744000       4.68154000      -0.58419576       1.87618888      -2.87736130
O        1.96767000       3.11211000       3.01863000       0.08883810      -0.95163007       0.34272332
O        2.20543000       0.07557000       5.87022000       0.14598984      -0.44955209      -0.73810477
O        0.02574000       1.65378000       4.49581000       0.10617196       0.14027791      -0.03243764
O        0.18746000       4.29952000       4.46143000      -1.35265241       0.79693896       1.07349491
O        2.03932000       2.93449000       5.85450000      -0.63896028       1.36405311       0.33241464
Zn       1.25981000       0.02347000       1.52931000      -0.99744034      -0.55375609       0.18908581
Zn       3.15778000       2.83218000       7.50627000       0.68925644       0.80576919      -0.57547907
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.64545244 magmom=11.9998767 free_energy=-96.64545244 stress="0.009610772095969907 -0.005654910864618704 -0.00019236284314653757 -0.005654910864618704 -0.016627588915071004 0.003337029257941847 -0.00019236284314653757 0.003337029257941847 -0.03514284266729952" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.14481000      -1.46723000       4.41936000      -0.92081168       0.30713671       1.39026179
Cr       2.08630000       1.65203000       4.48114000       0.05246468      -1.26695629       0.59483577
Cr       4.17253000       0.03728000       5.97755000       0.48251871       0.06200861      -1.59986183
Cr       4.17891000       0.01767000       3.04045000       1.66152955       0.93457949      -2.10794390
O        2.19847000      -0.03139000       3.08020000       0.35516548       1.62924570       1.18344439
O        4.01548000      -1.34742000       4.32206000       2.19381389      -0.78519997       1.93980187
O        0.04632000       4.34979000       1.41228000      -1.51538299       0.82960771       1.01166770
O        2.03626000       3.06936000       3.15857000      -0.67091382      -0.76317776      -0.52085120
O        2.18690000       0.10014000       5.69617000      -0.07222911      -0.04752530       1.23354984
O        4.18836000      -1.11888000       7.48208000       0.90819545      -2.92017065      -0.05405646
O        0.22185000       4.30547000       4.38169000      -2.16376304       1.90088970       1.17910630
O        2.03595000       3.08654000       5.92516000      -0.03393228      -0.67919820      -0.64383547
Zn       1.25960000      -0.10084000       1.53069000      -1.39102302       0.25379930      -2.02746434
Zn       3.09597000       2.80426000       7.64018000       1.11436819       0.54496095      -1.57865447
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.80659998 magmom=12.0057013 free_energy=-96.80659998 stress="0.0033981615505545644 0.01011297167219281 0.010421787138338452 0.01011297167219281 -0.010049957283710729 -0.021312226789921715 0.010421787138338452 -0.021312226789921715 0.001591853124611516" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.09737000      -1.38697000       4.47466000       0.20918538      -1.11613741      -0.72243317
Cr       2.13054000       1.51981000       4.56265000      -1.22357830       2.15319941      -1.77592882
Cr       4.20074000       0.03527000       5.90765000       1.03603927       0.95111764       2.31434304
Cr       0.04518000       3.03927000       5.92811000      -0.96329054       0.37455157       0.06711892
O        2.29745000       0.20539000       3.05987000      -0.87268884      -1.73678186       0.14561836
O        4.20835000      -1.20878000       4.55884000      -0.60340060      -1.74957993      -2.03081611
O        4.09679000       1.50041000       4.25903000       0.44835037      -0.69107866       1.77750716
O        1.96180000       2.94147000       3.25691000      -0.17365366       1.95016695      -0.98423715
O        2.21590000       0.06513000       5.74389000      -0.06634241      -0.66672756       1.75632157
O        0.05635000       1.70372000       4.45957000      -0.08817915      -0.43928950       0.20929974
O        4.23319000       1.50102000       7.47676000       2.64189626      -2.51003514      -0.98353816
O        1.98831000       3.12847000       5.84295000       0.74002957      -0.36035686       0.42940493
Zn       1.20244000      -0.20001000       1.46005000       0.01346461       1.33753216       0.43642253
Zn       3.07616000       2.82432000       7.69527000      -1.09783196       2.50341919      -0.63908284
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.34267874 magmom=11.9982359 free_energy=-97.34267874 stress="-0.023722557604805117 -0.005678848462697529 0.012210899900805743 -0.005678848462697529 0.03713794025423343 -0.01529301691330734 0.012210899900805743 -0.01529301691330734 0.01887240036925647" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.08645000      -1.38645000       4.49089000       2.19618127      -0.38366653      -0.09407476
Cr       2.09875000       1.52569000       4.53587000      -0.22922283       0.22940218      -0.33250387
Cr       0.02094000       3.04236000       2.94885000      -1.03723043      -1.16049330      -0.38639810
Cr       0.06961000       3.06268000       5.86497000      -1.53652091      -1.50279462       2.58721544
O        2.26973000       0.11053000       3.13439000      -0.39472137      -0.65931815      -0.53922558
O        4.22753000      -1.29185000       4.48209000      -0.51531239      -0.02739832      -0.57359115
O        4.02359000       1.45446000       4.44369000       1.45988382      -0.66117495       0.07479780
O        1.89796000       3.11654000       3.20258000       1.79633009      -0.70330053      -0.51805267
O        2.27501000      -0.03056000       5.93463000       0.00688382       0.74592173      -1.30840009
O        0.14386000       1.55354000       4.48074000      -0.79426320       0.73569327       0.14578185
O        0.16441000       4.33402000       4.42887000      -1.64545209       1.83962027       0.23135677
O        2.03092000       3.07941000       5.81054000       0.35163714      -0.18708247       0.85100103
Zn       1.15104000      -0.20731000       1.42889000      -0.63479172       1.45625290       1.28901645
Zn       3.04192000       2.92480000       7.69053000       0.97659880       0.27833852      -1.42692312
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.63983086 magmom=11.9981715 free_energy=-97.63983086 stress="0.017671664947814972 -0.005451928761535952 0.008850529907819761 -0.005451928761535952 0.024981798411222954 0.013091935338269045 0.008850529907819761 0.013091935338269045 0.007199192386317962" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.18376000      -1.42986000       4.49776000      -1.01171057      -1.19740893       0.48353407
Cr       2.06517000       1.55238000       4.48415000       1.80194281      -1.00839593       0.50022305
Cr       0.03871000       2.99349000       2.98623000       0.05697431      -0.42853894       0.63843139
Cr       0.00051000       3.00932000       5.94800000       0.16469506       0.36554822       0.34026495
O        2.19023000      -0.09005000       3.13637000       0.25335170       1.96120644      -0.69109772
O        4.12875000      -1.37649000       4.30465000       1.09191048      -0.56025213       1.65780729
O        4.17462000       1.25983000       4.61248000      -0.42861603       1.59308932      -2.26514628
O        2.04749000       3.15699000       3.13557000      -0.79423020      -1.68422514       1.01512700
O        2.33127000       0.00897000       5.84566000      -1.27345878       0.20368552       0.38031956
O        0.12426000       1.62400000       4.53265000      -0.30697367       0.20769404      -0.72957419
O        0.13240000       4.38749000       4.44829000      -0.35288769       0.05846758       0.65493236
O        2.07595000       2.99269000       5.87663000      -0.56262750       0.31603669      -0.41593360
Zn       1.07797000      -0.13532000       1.46165000      -0.06508278       0.60994917      -0.03580236
Zn       3.06306000       3.03613000       7.60387000       1.42671287      -0.43685590      -1.53308553
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.49319128 magmom=11.9977539 free_energy=-97.49319128 stress="0.04070689678235005 -0.0027749106823067187 -0.0026776556306619156 -0.0027749106823067187 -0.0034654860069220157 0.020501460790008804 -0.0026776556306619156 0.020501460790008804 -0.000623266284775387" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.23026000      -1.53311000       4.51917000      -2.98397538       0.27375724      -0.06960770
Cr       2.12660000       1.51589000       4.46801000       0.40563203      -1.44178163       0.93597071
Cr       0.03651000       2.94979000       3.03660000      -0.47842408       2.21048722      -0.92528499
Cr       4.17517000      -0.03735000       3.06329000       1.34139869       0.82788577      -2.36200345
O        2.19575000       0.00134000       3.10209000      -0.02887149      -0.40797740       0.41907708
O        4.16282000      -1.48522000       4.42030000      -0.10448530       1.12952626       0.95663455
O        0.00956000       4.24252000       1.45747000      -0.70072225       0.98525401       1.21683916
O        2.06909000       2.91435000       3.24073000      -0.11479641       1.73706495      -2.01461886
O        2.23048000       0.06497000       5.74933000       0.34013099      -1.19870457       1.34917275
O        0.08310000       1.76416000       4.48345000      -0.22660176      -2.14159252       0.66244445
O        0.03154000       4.42020000       4.57844000       0.83265624      -0.66977117      -0.65599736
O        1.98949000       2.95655000       5.84119000       0.46608293       0.46994825       0.50467602
Zn       0.99871000      -0.02474000       1.49942000       1.10564363      -0.89279790      -0.44890900
Zn       3.15730000       3.13052000       7.43771000       0.14633216      -0.88129850       0.43160664
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.66267548 magmom=11.9991062 free_energy=-97.66267548 stress="0.015114779485365463 -0.009114511215816138 -0.005986448482322031 -0.009114511215816138 0.002353444446166768 -0.018873701842497887 -0.005986448482322031 -0.018873701842497887 0.020967024449043817" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.10691000       4.37323000       4.53625000       0.11787445       1.83440400      -0.72596627
Cr       2.20614000       1.41353000       4.50354000      -2.08350663       1.37678445       0.09731112
Cr       0.00857000       3.01729000       3.06155000      -0.06889856      -0.11526792       0.00259848
Cr       4.19202000      -0.03132000       3.04724000       0.76028336      -0.28607433      -0.27269948
O        2.24411000       0.03750000       3.17246000      -0.61922456      -1.41274135      -0.48894631
O        4.12673000      -1.34052000       4.71702000      -0.17497910      -0.83578078      -1.96917303
O        4.15168000       1.37163000       4.45013000       0.32241235      -0.21019974       0.95874980
O        2.01682000       2.91269000       3.11396000       0.40364549       0.54979068       0.19443633
O        2.19096000      -0.07357000       5.86010000       0.03045840       0.38892080       0.53088337
O        0.07434000       1.63521000       4.50409000       1.21207846       0.87204128       0.58220784
O        0.09837000       4.28488000       4.57592000      -0.23414914       1.05034562      -0.57115039
O        1.95794000       2.98405000       5.83026000       0.69190958      -1.10159507       0.88513928
Zn       0.97582000       0.04703000       1.51337000       0.82943666      -0.07556354      -0.10542026
Zn       3.26070000       3.16935000       7.28757000      -1.18734075      -2.03506411       0.88202954
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.9834926 magmom=12.000293 free_energy=-96.9834926 stress="-0.0318095141311901 -0.002809681748914957 -0.013166076633590585 -0.002809681748914957 0.026283552483104617 -0.02628707642667407 -0.013166076633590585 -0.02628707642667407 0.023140964284878423" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.99689000       4.38637000       4.52692000       3.41390020       1.00898137       0.04744883
Cr       2.16703000       1.36976000       4.54481000      -0.76081763       0.90854711      -0.28730174
Cr       4.22084000       0.07664000       6.06569000       0.33452076      -2.01765340      -0.89457811
Cr       0.01267000       2.96617000       6.00293000      -0.82642590      -0.19739520       2.15209549
O        2.23006000      -0.13963000       3.22183000      -0.36076557       1.08316904      -0.70144378
O        4.01431000      -1.26776000       4.65809000       1.09465158      -1.35620325      -1.09705175
O        4.06565000       1.41675000       4.63509000       1.09751114      -0.24839906      -0.94781568
O        1.98981000       3.06777000       3.03692000       0.30129600      -0.87635547       0.69107707
O        2.19320000      -0.15361000       6.02802000      -0.10708437       0.79864919      -0.87960123
O        0.26262000       1.62682000       4.62169000      -1.78059611      -0.60673757      -1.07362706
O        0.13035000       4.29705000       4.49944000      -1.79357046       1.26550175       1.13760601
O        2.01889000       2.86833000       5.88817000      -0.49967952       0.36509900      -0.62312166
Zn       1.00125000       0.10392000       1.52272000      -0.21380602      -0.01841057       0.58685076
Zn       3.31694000       3.11514000       7.19161000       0.10086591      -0.10879293       1.88946286
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.94798691 magmom=11.9981461 free_energy=-96.94798691 stress="0.006119607715349332 0.011751206062786658 -0.008125962606731355 0.011751206062786658 -0.0023410957015008267 0.02122261499048832 -0.008125962606731355 0.02122261499048832 0.01891718477633649" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.06351000       4.47894000       4.50311000      -0.33790746      -1.02725157       0.54092140
Cr       2.06600000       1.38636000       4.57015000       1.26850224       0.71844456      -1.30019693
Cr       4.21926000       0.02768000       6.02851000       0.44225078      -0.61700869       1.37118685
Cr       0.02884000       2.94804000       0.07731000      -1.22620002       1.32742913      -0.91577471
O        2.17204000      -0.12297000       3.18904000       0.21210991       1.38285758      -0.27502603
O        4.07512000      -1.45446000       4.32329000      -0.50167426       0.81177026       2.17546705
O        4.12350000       1.33806000       4.67685000      -0.18679738       0.35528768      -1.65277733
O        1.95552000       3.08270000       3.18139000      -0.05415830      -1.24750640      -0.39850849
O        2.21578000      -0.04821000       5.97235000      -0.13718043      -0.30508923      -0.55011911
O        0.15485000       1.61608000       4.57057000      -1.13229005       0.24614796      -0.79457826
O        4.19599000       1.45118000       7.60240000       1.83679508      -2.49039347      -0.07751311
O        1.98095000       2.82213000       5.82238000       0.35656565       1.82323196       0.97052895
Zn       1.03108000       0.16489000       1.56634000       0.86486016      -1.84318349       0.05364952
Zn       3.36914000       3.02894000       7.18195000      -1.40487593       0.86526371       0.85274020
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-95.93073252 magmom=11.9998873 free_energy=-95.93073252 stress="0.008421360132731754 0.002196214377565333 -0.00504242250518302 0.002196214377565333 -0.04366845512017598 0.04026970998851814 -0.00504242250518302 0.04026970998851814 -0.0449855896249513" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.15215000      -1.46543000       4.48412000      -2.38678583      -1.44695896       0.23405081
Cr       2.01573000       1.48108000       4.53347000       0.65891967       0.97804771       0.73458907
Cr       0.00368000       2.93585000       3.03941000      -1.13427634       1.75495384      -1.25919524
Cr       4.21408000      -0.00453000       3.11985000      -0.06220763      -0.47482983      -2.68236954
O        2.15965000       0.14964000       3.16862000       0.18062702      -1.76700570      -0.04024079
O        4.05921000      -1.49731000       4.29957000       0.60237221       0.31052479       1.64814140
O        4.14987000       1.24545000       4.46240000       0.04130649       2.19842429       2.04209136
O        1.87880000       2.88955000       3.34315000       1.27736814       1.56823067      -2.48726395
O        2.25083000       0.04596000       5.74634000      -0.70867578      -0.92288094       2.04466706
O        4.03678000      -1.32445000       7.36568000       1.57427840      -1.08408929       2.21605713
O        0.05777000       4.21555000       4.67443000      -0.08664018       2.34774063      -2.35892990
O        1.94438000       3.07328000       5.84441000       0.88539581      -1.06628930       0.72450364
Zn       1.10640000       0.14834000       1.62287000       0.03637329      -1.34293651      -1.53813473
Zn       3.36976000       2.93731000       7.23429000      -0.87805527      -1.05293140       0.72203367
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.53834387 magmom=11.99914 free_energy=-97.53834387 stress="0.029989037423357717 0.00687483664847146 -0.011776637241516287 0.00687483664847146 0.02382519562727101 -0.003227860051670029 -0.011776637241516287 -0.003227860051670029 0.020949904501315265" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.11737000       4.49143000       4.48365000       0.16290218       0.42300595      -0.06551517
Cr       2.02100000       1.61479000       4.52893000       0.94682142      -1.36062002       0.60687978
Cr       4.21230000      -0.05988000       6.00066000      -0.58059810       0.56608742      -1.00298404
Cr       4.16515000       0.05504000       3.03119000       0.77157092      -0.23198663       0.30669130
O        2.21068000       0.13475000       3.21350000      -0.32626728      -0.65702179      -0.09846580
O        4.07394000      -1.38014000       4.57192000       0.65981233       0.06328613      -1.04670962
O        4.13462000       1.42190000       4.50292000      -0.40343466      -0.05995240       0.30179675
O        1.97741000       2.93921000       3.10644000       0.32079177       0.39257656       0.02975191
O        2.16774000       0.00089000       5.82381000      -0.14409302       0.64650019       0.46451328
O        4.05043000      -1.34877000       7.49930000       1.86676442       0.14862754       0.54332102
O        0.17643000       4.25933000       4.40195000      -0.99719280       0.81992870       1.06345168
O        1.99152000       3.14451000       5.92853000      -0.65062086      -1.32814611      -0.80754276
Zn       1.18478000       0.05815000       1.60203000      -0.84315161      -0.40788207      -1.07853911
Zn       3.31842000       2.81130000       7.32289000      -0.78330470       0.98559654       0.78335077
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.14426778 magmom=11.9986289 free_energy=-97.14426778 stress="-0.0023153160593166987 0.009746405438248671 -0.0009476011759814091 0.009746405438248671 0.01676340768010288 -0.03275173777270487 -0.0009476011759814091 -0.03275173777270487 0.02087385156282016" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.08894000       4.48047000       4.48880000       1.48380088       0.81538990      -0.28579498
Cr       2.07855000       1.63686000       4.55435000       0.04697944      -2.02209655      -1.14270667
Cr       4.16667000      -0.00380000       5.93838000       1.12141128       0.80049300       1.21841526
Cr       4.16540000       0.08255000       2.97511000       0.72634328      -0.31448554       1.36475154
O        2.23397000       0.00954000       3.25221000      -0.59372957       0.73536098      -0.86289417
O        4.14667000      -1.27758000       4.59616000      -0.35316642      -1.22596875      -1.69637556
O        4.03787000       1.52305000       4.59982000       0.72375943      -0.80281887      -0.82952286
O        2.05602000       3.07139000       2.96719000      -0.79318125      -0.45472889       1.55908914
O        2.13570000       0.02803000       5.90568000       0.76193782      -0.03802732      -0.85684873
O        0.12825000       1.65960000       4.67696000      -1.04815698      -0.24159318      -1.77039731
O        0.16977000       4.37041000       4.31964000      -0.44612958      -0.89086133       1.41345509
O        1.93427000       3.01036000       5.84055000       0.51234198       1.17255214       0.96088251
Zn       1.20500000      -0.02892000       1.54647000      -1.13642619       0.21008334       0.70763342
Zn       3.23787000       2.76791000       7.42180000      -1.00578411       2.25670108       0.22031332
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.96410216 magmom=11.9998271 free_energy=-97.96410216 stress="-0.004088863746325864 -0.0005924225192638638 -0.0020292647625681794 -0.0005924225192638638 0.01820430058169028 0.013765572711320392 -0.0020292647625681794 0.013765572711320392 0.01340454472446138" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.13928000      -1.47270000       4.47772000      -0.16040483       0.01290146       0.22867200
Cr       2.12363000       1.55165000       4.52509000      -0.88577706       0.45398383      -0.52716657
Cr       4.19847000       0.06801000       5.94359000       1.36170322      -1.56611572       1.04903635
Cr       4.20784000       0.06187000       2.99655000       0.46015152      -1.02129492      -0.23446909
O        2.19711000       0.02330000       3.16261000       0.05403573       0.33405726      -0.33891806
O        4.12688000      -1.32795000       4.36647000       0.39297462      -0.34756842       1.31149514
O        4.07213000       1.41442000       4.53357000       1.11040733       0.45936684      -0.60526912
O        1.96484000       3.07835000       3.16596000       0.66953906      -0.59282265      -1.00666227
O        2.26176000       0.04451000       5.80367000      -0.90337538      -0.34587542       0.95653791
O        0.20688000       1.69335000       4.52108000      -1.94316375      -0.55394830      -0.46225140
O        0.11173000       4.30186000       4.51556000      -0.56468034       1.53108909      -0.60151467
O        1.96661000       3.05616000       5.85093000       0.91842388      -0.01664584       0.72840114
Zn       1.16466000      -0.08489000       1.52537000      -0.63359436       0.61676950      -0.51038168
Zn       3.12729000       2.84462000       7.51310000       0.12376037       1.03610327       0.01249032
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.54503143 magmom=11.9991925 free_energy=-97.54503143 stress="0.03868024650681509 -0.004537635636182166 -9.324676072566994e-05 -0.004537635636182166 0.016142728775486576 0.019531025171479022 -9.324676072566994e-05 0.019531025171479022 0.010447061068487163" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.18610000      -1.43308000       4.47821000      -1.19149555      -0.63666891       0.72042256
Cr       2.11221000       1.47935000       4.46521000      -0.04945510       0.66669174       0.68733385
Cr       0.05349000       3.06136000       3.00894000      -1.51899338      -0.12860213      -0.54100076
Cr       0.04288000       2.98114000       5.99289000      -0.06264921       0.15272989      -1.56058924
O        2.21538000       0.09198000       3.07407000       0.27450882      -0.81688817       0.44680598
O        4.13550000      -1.40540000       4.35880000       0.72353755      -0.04334585       0.89012256
O        0.01394000       4.30428000       1.39458000      -1.00646299       0.46462399       1.20551196
O        1.96813000       2.99736000       3.25739000       0.85494982       0.54864338      -0.94529805
O        2.29551000       0.01972000       5.79641000      -0.39519850       0.38059007       0.31886588
O        4.22308000      -1.34404000       7.30337000       1.19739752      -0.35584375       1.98287032
O        0.00230000       4.40882000       4.61188000       1.20268167      -0.27819148      -1.13567752
O        2.10100000       3.11951000       5.91828000      -0.98470227      -1.02540812      -1.27850418
Zn       1.09063000      -0.10481000       1.48266000       0.08482095       0.85499210      -0.48481999
Zn       3.02689000       2.97871000       7.60314000       0.87106066       0.21667722      -0.30604338
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.63608479 magmom=11.9987345 free_energy=-97.63608479 stress="0.035047840488373706 -0.0049680869865805005 0.015080802657035002 -0.0049680869865805005 0.01566696070466091 0.0017612983820666172 0.015080802657035002 0.0017612983820666172 -0.002440289883925387" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.17640000      -1.43774000       4.52635000      -0.04586918      -0.57764668      -0.43902045
Cr       2.09492000       1.44591000       4.43218000       1.33426374       0.01416919       0.51317585
Cr       0.07015000       3.02991000       3.05912000      -1.16937053       0.01430253      -1.66037873
Cr       0.11472000       2.91488000       5.91695000      -1.80888679       1.12424475       1.50594596
O        2.31950000       0.00844000       3.12805000      -0.53967081      -0.59922688      -0.74224518
O        4.21585000      -1.42166000       4.53845000      -0.11638880       0.55021259      -0.34104338
O        4.23388000       1.22592000       4.44432000      -0.14751855       0.87198536       0.17199379
O        2.06802000       2.99848000       3.22556000      -0.92788648       0.13490915       0.39923652
O        2.26645000       0.04782000       5.82133000      -0.07663020      -0.25044706       0.57121275
O        0.01787000       1.61728000       4.43987000       0.91609665      -0.19463627       0.16968521
O        0.13625000       4.43074000       4.46689000      -0.05252401      -0.26070626       0.43798501
O        2.03307000       2.98538000       5.73347000       0.81903252      -0.19945032       1.43312465
Zn       1.01417000      -0.07988000       1.41027000       0.39099525       0.08991229       0.51667979
Zn       2.97222000       3.13513000       7.66366000       1.42435716      -0.71762238      -2.53635180
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.68263588 magmom=12.0014077 free_energy=-96.68263588 stress="-0.027159639870585735 0.001183164899169149 0.006969952416621857 0.001183164899169149 -0.0025690713973499026 -0.024200921388204545 0.006969952416621857 -0.024200921388204545 0.005259962840920765" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.16415000      -1.49586000       4.57140000       1.19380567      -1.07678164      -0.44862220
Cr       2.16933000       1.39869000       4.42486000       0.63320703      -0.12472843       0.19614933
Cr       0.00728000       2.99553000       3.02164000       0.87029572       0.34643417       1.10023719
Cr       0.09454000       2.92202000       5.92646000      -0.34488302       0.95747492       1.92132318
O        2.36148000      -0.21075000       3.12207000      -0.69933796       1.31405194      -0.71403210
O        0.01622000       1.68381000       1.66873000      -0.36766476      -1.55237169      -1.75322830
O        4.12666000       1.27098000       4.55355000       0.96483036       0.77628478      -1.33803927
O        2.00901000       3.02131000       3.24348000       0.84650597      -0.76068282      -1.26898582
O        2.24126000       0.01823000       5.88813000      -0.02646406      -0.61867528       0.05863611
O        0.27454000       1.55139000       4.64010000      -2.27147350      -0.69355847      -1.77386133
O        0.31097000       4.32443000       4.37932000      -2.64368760       0.63129408       1.92547310
O        2.04722000       2.81566000       5.76159000       1.03791215       1.75838931       2.03421420
Zn       0.93873000      -0.03436000       1.34754000       0.27637666       0.04624939       1.03711187
Zn       2.98201000       3.29657000       7.60672000       0.53057734      -1.00338027      -0.97637597
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.50557683 magmom=12.0032981 free_energy=-96.50557683 stress="-0.022426045395706227 -0.013242147616288573 -0.008398270387494099 -0.013242147616288573 0.015514172268715707 -0.002080772211203146 -0.008398270387494099 -0.002080772211203146 0.0250116526041871" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.18542000       4.36075000       4.57245000      -1.04851878      -0.10125549      -0.66723062
Cr       2.27462000       1.34667000       4.44226000      -3.12535041       0.74770438       0.33687370
Cr       4.22853000      -0.01791000       6.01811000       1.66126292      -0.30051645       1.74752511
Cr       0.03719000       2.98322000       0.05911000       1.24330161      -1.64186757      -1.02904826
O        2.30143000      -0.23478000       3.06134000      -0.34397659       0.93184477       0.75106600
O        4.18323000      -1.36974000       4.52129000      -0.40467929       0.31335531       0.45802098
O        4.15614000       1.38965000       4.47777000       0.68691152      -1.32796462       0.53747591
O        2.01548000       2.90881000       3.13097000       0.26376818       0.13696946       0.73951753
O        2.26275000      -0.14431000       5.90074000       0.03735700       0.55035460      -0.42160874
O        0.28170000       1.46051000       4.55894000       0.61962790       2.20149099       0.03187644
O        0.13242000       4.23077000       4.64392000       0.63760671       0.41905379      -1.34622374
O        2.18775000       2.91181000       6.06510000      -2.61147052      -0.82392035      -4.25402041
Zn       0.87249000       0.02417000       1.32833000       1.64272244      -0.08512523       0.43211615
Zn       3.03390000       3.43301000       7.48434000       0.74143731      -1.02012360       2.68365995
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.09133553 magmom=12.0011943 free_energy=-96.09133553 stress="-0.00966379126932271 0.0014420587343524918 0.0011866814902408542 0.0014420587343524918 -0.039907103923457775 0.02262660325919543 0.0011866814902408542 0.02262660325919543 -0.014984400981966945" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.14481000       4.23991000       4.52119000      -1.15532582       3.96483571      -1.32505487
Cr       2.21831000       1.33817000       4.47889000       0.10162779       0.08918382       0.42917960
Cr       0.06499000       2.96282000       3.11557000      -0.65630256       0.96697018      -2.05427756
Cr       0.03826000       2.96215000       0.11458000      -0.77214484      -0.62219104      -1.96267281
O        2.21886000      -0.06145000       3.16902000      -0.11727783      -0.91927537      -0.78369978
O        4.03891000      -1.41385000       4.44217000       1.45999328      -0.67574728       1.16683304
O        0.01262000       4.24372000       1.50514000      -0.31695632       1.08624165       1.24563304
O        2.07236000       2.83008000       3.14499000       0.47703994       0.79332652      -0.99098265
O        2.31700000      -0.20985000       5.81489000      -0.90039794       0.76233263       1.23183284
O        0.30613000       1.72842000       4.47362000      -1.69917179      -2.57851645       1.44880338
O        0.06275000       4.19574000       4.67518000       0.68734711       1.51988789      -1.75353515
O        1.97046000       2.92325000       5.79185000       2.02968865      -1.29348337       2.84951412
Zn       0.88851000       0.07212000       1.33700000       1.61019556      -1.20140834       0.33543425
Zn       3.10253000       3.49715000       7.45149000      -0.74831524      -1.89215655       0.16299255
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.75274302 magmom=11.9988289 free_energy=-96.75274302 stress="0.006332524871654899 -0.014994142373644603 0.0009290848403821622 -0.014994142373644603 -0.008224192213852581 -0.025293544234695653 0.0009290848403821622 -0.025293544234695653 0.012706914871741463" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.05667000       4.33654000       4.42569000       2.10210271       1.64479152       1.44775399
Cr       2.14047000       1.33697000       4.53522000       0.98250451       0.76968157       0.39605521
Cr       0.10402000       2.98112000       3.10875000      -1.37874040      -1.58834464      -1.76317750
Cr       0.01015000       2.91372000       0.06856000      -0.16610890       1.10775216       0.88778082
O        2.16819000      -0.02764000       3.19044000       0.64372937      -0.90485086      -0.91446449
O        4.07691000      -1.48684000       4.55962000       0.04045070       0.92206638      -0.22295453
O        0.00361000       4.18956000       1.67503000      -0.56851319       1.26248430      -2.15712107
O        2.15927000       2.90361000       3.08549000      -0.85928591      -0.34854497       0.46486525
O        2.24193000      -0.11877000       5.89751000       0.10194757      -0.28449652      -0.17014332
O        0.13919000       1.66454000       4.60627000       1.60045114       0.66505242      -0.51151767
O        0.16977000       4.36307000       4.38421000      -0.98597119      -0.05272482       1.78634821
O        2.01053000       2.81436000       5.84913000       0.18964828       1.21197459       0.59492888
Zn       0.99697000       0.05555000       1.36587000       0.42753109      -1.02361635       0.84537880
Zn       3.12462000       3.44568000       7.43929000      -2.12974578      -3.38122480      -0.68373260
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.2481322 magmom=11.9982192 free_energy=-97.2481322 stress="-0.00534417394988866 -0.007160481161104208 -0.004317978224239483 -0.007160481161104208 0.024361282703345765 -0.02021713799183157 -0.004317978224239483 -0.02021713799183157 0.004549657587913294" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.06840000      -1.45936000       4.40698000       0.81226533      -2.54229532       1.94877252
Cr       2.12122000       1.38242000       4.61240000       0.61876893       2.05785179      -1.13101764
Cr       0.05889000       2.96388000       2.98789000      -0.00880788       0.51210294       1.34716557
Cr       4.21631000      -0.07144000       3.05631000       1.50949125       1.35252158      -0.02199637
O        2.25894000      -0.12503000       3.09642000      -0.44901398       1.45584532      -0.32781445
O        4.13925000      -1.38577000       4.61434000       0.09599429      -0.72519168      -1.07750135
O        4.10457000       1.30090000       4.52205000       0.56042073       0.19110941      -0.19819830
O        2.05448000       2.96513000       3.15355000      -0.10862437      -0.16843337       0.13327640
O        2.22571000      -0.04992000       5.89419000       0.45436372      -0.56611059      -0.25975013
O        0.19449000       1.61708000       4.69160000      -0.99597630      -0.47526172      -1.67366349
O        0.17338000       4.43807000       4.34701000      -1.11145585      -0.66126516       1.04738886
O        2.05279000       2.87400000       5.97202000      -1.67610727       0.40160910      -2.14422912
Zn       1.12262000      -0.01300000       1.44252000      -1.07189749      -0.02205521       0.70767799
Zn       3.06887000       3.24255000       7.41054000       1.37057889      -0.81042711       1.64988951
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.67282409 magmom=12.0003375 free_energy=-97.67282409 stress="-0.016582831140510425 -0.003166918106361124 -0.002338031114278509 -0.003166918106361124 0.026288159378439487 -0.016212516218736227 -0.002338031114278509 -0.016212516218736227 0.014536514824670697" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.11128000      -1.42149000       4.46939000      -0.62748977      -1.76862893      -0.41661129
Cr       2.13127000       1.51650000       4.61448000      -0.58493833      -0.26644845      -2.41205631
Cr       0.02047000       2.96697000       2.95624000       0.05959024       0.39404398       1.29874437
Cr       0.00978000       2.99301000       0.03537000      -1.02170533       0.10574702      -1.78528115
O        2.29943000      -0.03239000       3.06873000      -0.78996435       0.33997547       0.94940304
O        4.18691000      -1.35319000       4.48983000      -0.00159713      -0.70787523       0.03169268
O        4.07416000       1.40174000       4.37767000       1.18871521       0.20985397       1.44854533
O        1.92502000       3.00631000       3.24634000       1.51623432       0.03907126      -1.46617199
O        2.29967000      -0.05233000       5.80404000      -0.85143701       0.64501378       1.22884880
O        0.14834000       1.59947000       4.51518000      -0.96797551      -0.17288127      -0.16875892
O        0.05163000       4.36177000       4.49239000      -0.05001283       0.41311452      -0.36653629
O        1.88489000       3.01251000       5.78693000       2.36344122       0.73377766       1.67786570
Zn       1.17355000      -0.06960000       1.53050000      -0.78958790       0.27448575      -0.64552519
Zn       3.06164000       3.03112000       7.43928000       0.55672715      -0.23924953       0.62584122
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.01776487 magmom=11.9986484 free_energy=-98.01776487 stress="0.04557647424260805 0.0018368272959385329 -0.0021451271385322665 0.0018368272959385329 0.02541406747008251 0.02530302501840127 -0.0021451271385322665 0.02530302501840127 0.01621662520392209" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.11713000      -1.47528000       4.50162000       0.62333559       1.47498384      -0.54505911
Cr       2.11769000       1.61143000       4.50448000       0.18746943      -1.34995579       0.17336912
Cr       4.23785000      -0.00982000       5.99604000      -0.34820826       0.15982135      -1.40409882
Cr       4.23834000       0.05008000       8.94310000      -0.47440059      -1.07157916       1.45278829
O        2.23654000       0.08839000       3.22327000      -0.09697568      -0.28322393      -0.68220094
O        4.18168000      -1.37765000       4.39610000      -0.24682678       0.40996030       0.62071106
O        4.18289000       1.42214000       4.49080000      -0.61817514      -0.63026381       0.05081939
O        2.01405000       3.04359000       3.12232000      -0.24642942       0.00660265       0.31216972
O        2.25360000       0.03310000       5.85720000      -0.31801903       0.21371598      -0.10541572
O        4.23713000      -1.38495000       7.35814000       0.98576402       0.21587790       1.35700512
O        0.00587000       4.33052000       4.52876000       0.87519418       0.52036420      -0.96070517
O        2.02858000       3.15275000       5.83422000      -0.41473658      -1.44892947       0.26127210
Zn       1.17454000      -0.09312000       1.56739000      -0.23902649       0.86898100      -0.37437811
Zn       3.08597000       2.87335000       7.49174000       0.33103474       0.91364493      -0.15627692
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.74674899 magmom=12.0008459 free_energy=-97.74674899 stress="0.03319018598801414 0.0034224182957195226 -0.0010496550431251931 0.0034224182957195226 0.0031405104185627123 0.00526459141301683 -0.0010496550431251931 0.00526459141301683 0.004040624620254102" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.15798000      -1.45363000       4.50667000      -0.54638979       0.28722037       0.40928861
Cr       2.11223000       1.61885000       4.41050000      -0.08596304      -0.28269575       2.64609887
Cr       4.19269000       0.01266000       5.96759000       0.37220836      -0.34745082       0.22754024
Cr       4.19414000       0.04426000       8.94015000       1.20660266      -0.30379459       0.86027414
O        2.18861000       0.11571000       3.25416000       0.06740694      -0.90071539      -2.02116115
O        4.09064000      -1.28729000       4.44248000       0.85028065      -0.72498998       0.20833464
O        4.15734000       1.31463000       4.58900000       0.07215263       1.71596338      -1.82513410
O        2.03845000       3.07449000       3.11015000      -0.11462725      -0.01028614      -0.22771921
O        2.18195000       0.14416000       5.86309000      -0.02692410      -0.77407365       0.07511285
O        0.07144000       1.72911000       4.46266000      -0.01475937      -0.84577692       0.19964181
O        0.16563000       4.33540000       4.40981000      -0.53421975       0.58375047       0.91134426
O        2.08420000       3.04764000       5.86263000      -0.78973130       0.07912648      -0.39633821
Zn       1.15326000      -0.07133000       1.57674000      -0.67436063       0.29205025      -0.48871303
Zn       3.13116000       2.77401000       7.53368000       0.21832398       1.23167229      -0.57856973
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.72878373 magmom=12.0001825 free_energy=-96.72878373 stress="-0.04320885280764672 0.005272991697870118 -0.006968942534203781 0.005272991697870118 -0.0011841222780124593 -0.04053339597951023 -0.006968942534203781 -0.04053339597951023 0.008256537099757934" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.18504000      -1.39201000       4.52707000      -1.29142618      -1.73471219      -0.93851604
Cr       2.09604000       1.57863000       4.44397000      -0.02923271      -0.42097574      -0.56232033
Cr       4.15439000       0.05512000       5.92896000       1.96324567       1.16812071       2.32459866
Cr       4.21402000      -0.00052000       3.02003000       1.15397844       0.90725035      -1.00337643
O        2.22768000      -0.02378000       2.96143000       0.71142935       0.62126413       2.31954394
O        4.10044000      -1.25232000       4.57127000       0.93416850      -1.28336871      -0.80716691
O        4.07239000       1.43079000       4.37442000       0.47268702       0.02466866       0.85918770
O        1.99203000       3.09072000       3.14923000       0.47579682      -0.41848400      -1.14681697
O        2.14518000       0.11064000       5.82012000       0.51722924      -0.33766850       0.31532337
O        0.21982000       1.74613000       4.65438000      -2.46502683      -1.78789969      -2.55484148
O        0.29872000       4.41112000       4.40520000      -2.08063919      -0.47540443       0.45670515
O        1.95254000       2.90914000       5.78598000       1.68287415       1.85232896       2.02523323
Zn       1.06640000      -0.01063000       1.54486000      -0.99879452       0.06486840      -1.29321768
Zn       3.21656000       2.71072000       7.56023000      -1.04628976       1.82001203       0.00566379
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.20072036 magmom=11.9987276 free_energy=-96.20072036 stress="-0.016473873290462137 0.01521302794184425 0.006352891845917516 0.01521302794184425 0.013771440179287381 -0.025346185821712372 0.006352891845917516 -0.025346185821712372 0.0507701250124246" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.13317000      -1.42109000       4.49428000       1.48074904      -1.99602271      -0.83040614
Cr       2.04765000       1.50600000       4.50971000       0.18817924       0.46325594      -1.67362571
Cr       4.23248000       0.16345000       6.01679000       0.24871988      -2.67863405      -0.86282644
Cr       0.10249000       2.95857000       6.06638000      -0.75169454      -0.02463657      -1.08368174
O        2.42765000      -0.13626000       2.97633000      -2.29507899       0.73824096       0.93103023
O        0.01476000       1.66943000       1.62107000      -1.62496868       2.08745726      -0.41152169
O        3.99356000       1.61349000       4.15020000       0.52012967      -1.75283513       1.99790845
O        1.96690000       3.01611000       3.04512000      -0.25831781       0.23236160       1.41526730
O        2.25091000      -0.02249000       5.77065000      -0.38292548       1.41578055       1.14270095
O        0.04407000       1.48150000       4.46635000       1.09749857       1.58346311       0.36333188
O        0.18390000       4.32854000       4.52631000       0.48863681      -0.66957582      -0.05404282
O        2.03802000       3.02324000       5.94817000       0.61508349      -0.52933314      -0.96924669
Zn       0.88166000       0.08956000       1.42405000       2.29009972      -1.03608251       0.22672084
Zn       3.28011000       2.74518000       7.59949000      -1.61611093       2.16656050      -0.19160841
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.19789342 magmom=12.0003296 free_energy=-96.19789342 stress="-0.00021351300821577938 0.0033694324333009267 0.0018074796264059931 0.0033694324333009267 -0.0017547051264524356 0.02048685578972593 0.0018074796264059931 0.02048685578972593 -0.012503733814313814" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.14972000       4.45967000       4.43863000       1.10928571       1.00398499       2.26624900
Cr       2.02437000       1.45488000       4.49412000       1.85016769      -0.63087555      -0.62832624
Cr       0.06620000       3.11785000       3.06366000      -2.80109008      -1.41191553      -1.73808113
Cr       0.17657000       2.93365000       6.05698000      -2.01057423       0.93375606      -0.41704994
O        2.30220000      -0.11064000       3.19779000      -0.89307962       0.92293535      -1.51884962
O        4.15819000      -1.13044000       4.56511000       0.48231755      -2.68629893       0.29715132
O        4.00590000       1.46484000       4.28715000       1.41360762       0.14092701       1.40898458
O        1.94399000       2.96298000       3.16807000       1.85511470       0.09649226      -0.65807471
O        2.29822000       0.04915000       5.83864000      -1.32144108      -0.14600929       0.69718619
O        0.06832000       1.51803000       4.32032000       0.34589230       0.59696106       1.60602356
O        0.19415000       4.15630000       4.63186000      -0.44440122       2.99990643      -0.79967872
O        2.17769000       3.04505000       5.92074000      -0.64181497      -1.03744508      -0.39739108
Zn       0.79317000       0.14838000       1.31392000       1.38843807      -0.76665462       0.43326414
Zn       3.25929000       2.87731000       7.63231000      -0.33242243      -0.01576415      -0.55140736
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.22355347 magmom=12.0011454 free_energy=-97.22355347 stress="0.02952454475735663 0.008142751685819632 0.01169215383422976 0.008142751685819632 -0.008238995675401133 0.006029281025943679 0.01169215383422976 0.006029281025943679 0.005943877607728977" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.20711000       4.43103000       4.49189000      -2.00078872       1.37218137       0.64091963
Cr       2.10806000       1.39250000       4.45364000       0.94294389       1.19977357       1.09889183
Cr       4.23957000       0.00659000       6.02077000       0.18947027       0.94057738       1.35602380
Cr       0.12944000       2.98022000       6.02854000      -1.11148621       1.01150935      -0.38366514
O        2.07534000      -0.00292000       3.20070000       1.23594925      -1.10205829      -1.16421152
O        4.11267000      -1.28406000       4.53386000       0.41843411       0.06125963      -0.04655558
O        4.19591000       1.29256000       4.58881000      -0.17158113       0.79428297      -1.33062500
O        2.11996000       2.95942000       3.21340000      -0.60664298       0.07509013      -0.90276038
O        2.17594000       0.09441000       5.94450000       0.92152018      -1.23833661      -0.83274305
O        0.17890000       1.69680000       4.47381000      -1.24181673      -0.94743597       0.67347604
O        0.17718000       4.40054000       4.60537000       0.11755678      -0.90213842      -0.41703861
O        2.13098000       2.90461000       5.80920000      -0.05431239       0.59254926       1.16961645
Zn       0.79847000       0.14595000       1.25636000       1.22323085      -2.06074114       1.32437073
Zn       3.22760000       2.97948000       7.62740000       0.13752282       0.20348676      -1.18569920
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.7661489 magmom=11.9989917 free_energy=-97.7661489 stress="0.033531786591152836 0.0005094727818412566 0.009273945080150305 0.0005094727818412566 0.015369985880647799 -0.01295943033398681 0.009273945080150305 -0.01295943033398681 0.026643849764007244" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.15859000      -1.52276000       4.55159000      -0.53346791      -0.53041909      -1.37605438
Cr       2.20387000       1.40241000       4.46787000      -1.11711590       1.41537899       0.39729773
Cr       4.20097000      -0.03366000       6.05179000       1.93587994       0.14886307       0.70672667
Cr       0.04334000       3.06119000       5.99368000      -0.46134763      -0.79799262       0.82877489
O        2.14017000      -0.03667000       3.10447000       0.96927044       0.27582217       0.23975240
O        4.09970000      -1.35123000       4.52657000       0.54773634       0.37017995      -0.04957422
O        0.03230000       4.26911000       1.59187000      -1.00932126       0.75226863      -0.82358389
O        2.11767000       2.97209000       3.18514000      -0.76405349      -0.35036637       0.29375232
O        2.24549000      -0.04878000       5.85152000      -0.40097070       0.34015148       0.45560466
O        0.11616000       1.69372000       4.65251000       0.20242096      -0.89591664      -1.57622742
O        0.18761000       4.41457000       4.51410000      -0.81585493      -0.45533020       0.11582090
O        2.04441000       2.90950000       5.87965000       0.56547979       0.49959067       0.27654369
Zn       0.86226000       0.05435000       1.27562000       1.01456862      -0.58058721       1.06817290
Zn       3.21157000       3.05574000       7.56944000      -0.13322427      -0.19164283      -0.55700625
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.54821463 magmom=12.000166 free_energy=-97.54821463 stress="-0.023289316006476584 -0.010103352576644964 0.00036713061616533606 -0.010103352576644964 0.008570649503762875 -0.011805432961913808 0.00036713061616533606 -0.011805432961913808 0.013787812132079266" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.08187000       4.48174000       4.51939000       1.41124601      -0.13346455      -0.58031470
Cr       2.21759000       1.49447000       4.51310000      -1.90147043      -0.42811064       0.72389491
Cr       0.02692000       2.93637000       3.11084000      -0.69116935      -0.43852687      -2.24997341
Cr       4.19753000       0.07357000       3.00125000       2.35798480      -2.01657982       0.25735216
O        2.36416000      -0.02031000       3.11062000      -3.25240710       0.13199140      -0.12074580
O        4.13764000      -1.29384000       4.51624000       0.34417080      -1.26005406      -0.05337950
O        4.11859000       1.36174000       4.43536000       0.90295170       0.43117674       1.18153563
O        1.95806000       2.93589000       3.24273000       1.41106908       0.58705327      -1.12326247
O        2.29929000      -0.09823000       5.80015000      -0.99060054       1.20967413       1.28067257
O        0.12431000       1.59973000       4.55947000       0.57122921       0.31906686       0.18646351
O        0.09444000       4.29111000       4.46997000      -0.41411016       1.73917080       0.48375419
O        2.01577000       3.03400000       5.94783000       0.02252773      -0.31471569      -0.84339129
Zn       0.97919000      -0.06453000       1.35276000       0.65747445       1.15872111       0.43531321
Zn       3.18769000       3.11164000       7.48600000      -0.42889621      -0.98540269       0.42208098
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.72673266 magmom=11.9986242 free_energy=-97.72673266 stress="0.013584305411429957 -0.011204042742202023 -0.0006195378506424402 -0.011204042742202023 0.038235288497351666 0.014698072531005692 -0.0006195378506424402 0.014698072531005692 0.024952488733756464" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.07735000       4.49356000       4.44515000      -0.00272821       1.54714487       0.67524633
Cr       2.12576000       1.57497000       4.59522000       1.07731454      -1.45057622      -0.99375510
Cr       0.06393000       2.89591000       3.04496000      -1.75916279       1.82289535      -1.46728232
Cr       4.20383000      -0.02707000       3.03378000      -0.43200364       1.16690244      -0.26691169
O        2.15980000       0.03025000       3.16496000       0.68186418      -0.40881105       0.21764876
O        4.20980000      -1.40806000       4.49652000      -0.81562813       0.38565874       0.02888994
O        4.04807000       1.44713000       4.45346000       1.13797102      -1.38565337       0.52611998
O        2.01251000       2.99672000       3.14836000       0.44353009       0.34453630      -0.42500587
O        2.21615000       0.06523000       5.91791000       0.86401845      -0.84909767      -1.06901886
O        0.22703000       1.60690000       4.45935000      -1.98882530      -0.09607000       1.08561554
O        4.20697000       1.37183000       7.50854000       1.03238438      -0.44668761      -0.21412246
O        1.97238000       3.11725000       5.82092000       0.08894920      -0.44689240       0.94952504
Zn       1.14163000      -0.13387000       1.47039000      -0.60787489       0.66484475       0.48641941
Zn       3.14065000       3.11827000       7.41569000       0.28019111      -0.84819413       0.46663130
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.05289639 magmom=11.9982375 free_energy=-97.05289639 stress="0.041357715728565454 -0.0035712829382961372 -0.009959508123413006 -0.0035712829382961372 0.0013569221094453757 0.015592277171992549 -0.009959508123413006 0.015592277171992549 -0.019050721121345177" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.07786000      -1.42110000       4.41337000      -0.87582138      -2.01751231       2.07272621
Cr       2.06893000       1.57196000       4.62414000       0.71768257      -0.09567971      -2.19264558
Cr       0.00322000       2.94227000       2.89172000       1.00227839       0.34320515       2.97133689
Cr       4.21056000      -0.07284000       3.05386000      -0.60214568       1.96479387      -1.17134361
O        2.02600000       0.03757000       3.30605000       1.60036718       1.62008202      -1.33033749
O        4.11080000      -1.42326000       4.48142000       0.35725979      -0.27542630      -0.04501412
O        4.16066000       1.26424000       4.56707000      -0.11400699       1.62587584      -1.33897336
O        2.11152000       3.14938000       3.03378000      -1.36579056      -0.99540353       0.88179719
O        2.27007000       0.09667000       5.85030000      -0.89163968      -1.08387700       1.06154921
O        0.06133000       1.69055000       4.52126000       0.11351821      -0.43873878      -0.42154233
O        0.05256000       4.37395000       4.52122000      -0.22694132      -0.09661591      -0.48348105
O        1.91373000       3.10357000       5.77719000       0.77264414      -0.22835207       1.12841657
Zn       1.29056000      -0.16801000       1.61176000      -1.33175463       0.31782832      -1.47291115
Zn       3.10544000       3.07365000       7.36229000       0.84434995      -0.64017959       0.34042261
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.0643929 magmom=12.0016187 free_energy=-97.0643929 stress="0.004976987628254374 0.0015953139602821998 -0.01570233940090708 0.0015953139602821998 0.013067763327831978 -0.04151350000775146 -0.01570233940090708 -0.04151350000775146 -0.015454802197548082" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.03108000      -1.43404000       4.48934000       1.28882378      -0.61958787       0.45228176
Cr       2.05839000       1.55682000       4.53867000      -0.01216616       1.52176863       0.81563933
Cr       4.21703000       0.02016000       5.89484000      -0.05311462      -0.77473158       1.31135779
Cr       4.19180000       0.00444000       3.00188000       0.46886378       0.21615505       0.04735037
O        2.25093000       0.21743000       3.28562000      -0.67937755      -1.90537157      -1.42242426
O        4.01803000      -1.36498000       4.46029000       0.88815147      -0.15197359       0.16820295
O        0.01751000       4.31029000       1.44698000      -0.73991137       1.54437293       0.54309022
O        1.92577000       3.13600000       3.12140000       0.99977866      -1.26584991      -0.32321257
O        2.21768000      -0.04008000       5.87332000      -0.54069517       1.09148325       0.23261182
O        4.13592000      -1.26110000       7.52177000       1.12039086      -1.09881348      -0.78919012
O        0.13040000       4.33268000       4.43105000      -1.88310703       1.12659968       0.26483181
O        1.93315000       2.99909000       5.88260000      -0.09459089       0.14384638      -1.06903623
Zn       1.38131000      -0.18781000       1.69334000      -1.58278330       0.15430883      -1.79316921
Zn       3.11470000       2.98531000       7.33436000       0.81973756       0.01779326       1.56166633
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.08421231 magmom=11.9979943 free_energy=-96.08421231 stress="-0.022671824971370845 0.017860349819429844 -0.01448670964154416 0.017860349819429844 -0.0014074515323248438 -0.014755065036585012 -0.01448670964154416 -0.014755065036585012 -0.012097130433923256" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.04429000       4.48739000       4.61616000       1.40692880       1.07272917      -1.86703824
Cr       2.05144000       1.59473000       4.45430000       0.64129289      -2.80059220       0.90547958
Cr       4.18239000       0.04366000       6.00597000      -1.38602358      -0.55022792      -2.12914448
Cr       4.21029000       0.11366000       8.93630000       0.72719768      -1.08630117       1.36503463
O        2.38679000       0.18387000       3.09960000      -2.07122004      -0.47314353       1.92519088
O        4.04769000      -1.24669000       4.47853000       0.10177768      -0.04216329       0.23431178
O        4.17084000       1.63285000       4.31364000      -0.88532183      -1.78146423       0.97937817
O        1.84847000       2.92024000       3.21307000       1.36784295       2.52253447      -2.01966890
O        2.09216000      -0.02898000       5.88466000       1.01329508       0.77422716      -0.73594526
O        4.21210000      -1.35513000       7.40203000       0.08422899       0.05115766       0.69649661
O        4.21094000       1.43361000       7.37658000       1.91332585      -1.44721959       0.80210372
O        1.92265000       2.93002000       5.80144000       0.46727448       1.22070122       1.14075070
Zn       1.39334000      -0.19979000       1.68321000      -2.09521031       0.35456574      -1.91465660
Zn       3.16369000       2.88711000       7.37989000      -1.28538864       2.18519651       0.61770741
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.66470774 magmom=11.9988 free_energy=-96.66470774 stress="-0.01652388170336732 0.004832370650954889 -0.003428654755464523 0.004832370650954889 -0.0014294669640457158 0.0002129634995108275 -0.003428654755464523 0.0002129634995108275 -0.010389852213477014" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.16651000      -1.51537000       4.63498000      -0.28220018       1.17216106      -3.68879341
Cr       2.06670000       1.52957000       4.40548000      -1.61084920       1.54618007      -0.03304932
Cr       4.08752000       0.02444000       6.00999000       2.64959380       1.13219472      -0.15717103
Cr       0.01068000       3.15121000       5.97793000      -1.37596211      -2.12168991       1.40143137
O        2.20304000       0.01197000       3.23326000       0.16420120      -0.54539476      -1.46016059
O        4.08715000      -1.10356000       4.53795000       0.65420384      -2.12119123      -0.95824810
O        3.93009000       1.59485000       4.38533000       3.09831638      -0.62525286       0.48435274
O        2.00300000       3.05254000       3.03301000      -0.67167977       0.14911583       0.92221548
O        2.16102000       0.11330000       5.75557000      -0.82568843      -0.79630926       2.19285414
O        0.11130000       1.60781000       4.38190000      -1.30303600       0.31433920       0.69734939
O        0.10769000       4.30042000       4.47793000      -0.23355167       1.55515811      -0.28382632
O        1.95757000       3.04994000       5.82409000       0.68439308      -0.94569827       1.21014315
Zn       1.28858000      -0.19155000       1.56453000      -1.11936195       0.57705020      -0.34318600
Zn       3.16627000       2.88049000       7.47477000       0.17162101       0.70933710       0.01608851
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.2582831 magmom=11.9975286 free_energy=-97.2582831 stress="0.02530021635801915 -0.002986617597509759 0.008103231610955237 -0.002986617597509759 0.018562566288821483 0.011928938203115741 0.008103231610955237 0.011928938203115741 0.008982604634945875" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.26170000      -1.47904000       4.48264000      -2.21685691      -1.17222797       1.64913634
Cr       2.02211000       1.51345000       4.37968000       0.26024055       0.92585596       1.45113879
Cr       4.13308000       0.04499000       5.99719000       1.93316790       0.60859414       1.07781070
Cr       4.23759000       0.08049000       3.08271000       1.06897350      -1.02138217      -1.93638660
O        2.08883000      -0.11961000       3.19696000       0.99540713       2.26676836      -1.35389416
O        4.19278000      -1.26451000       4.49667000       0.32720886      -0.83252928       0.37489003
O        4.07454000       1.37509000       4.52008000      -0.44070725       0.68716452      -0.21008662
O        2.01065000       3.23114000       3.05104000      -0.37266575      -2.19068193       0.73060180
O        2.17767000       0.12419000       5.87932000       0.20956284      -0.42126285      -0.92814176
O        0.07696000       1.68947000       4.46619000      -0.23144828      -0.08653114       0.29693889
O        0.23995000       4.32248000       4.55575000      -1.53991045       1.00362452      -0.11056568
O        2.04571000       3.07124000       5.95754000      -0.27112984      -0.45956058      -1.19647607
Zn       1.13096000      -0.15694000       1.43117000      -0.57718619       0.56822869       0.78721506
Zn       3.17291000       2.91999000       7.55802000       0.85534388       0.12393974      -0.63218072
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.7814514 magmom=11.9977865 free_energy=-97.7814514 stress="0.026606228986611365 0.0011610431620648451 0.005333376419968791 0.0011610431620648451 0.012067795390963677 0.0030719636999461575 0.005333376419968791 0.0030719636999461575 0.024148226167899904" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.21753000      -1.48730000       4.42786000      -0.98061716       1.00343162       1.80262581
Cr       1.99467000       1.53993000       4.43631000       1.84057388      -1.50008929       1.46245334
Cr       0.01387000       3.08466000       3.04772000      -1.49237852      -0.65344383       0.23250017
Cr       0.03950000       2.97834000       0.07589000      -0.18240394       0.97050799      -0.64305038
O        2.20365000       0.07301000       3.05019000       0.27259525      -0.63338543       0.63450005
O        4.23817000      -1.45065000       4.49639000      -0.92429982       1.17891706       0.09283226
O        4.15535000       1.27812000       4.55213000      -0.36862979       1.11938602      -0.68664629
O        1.94741000       3.02799000       3.22363000       1.14609556       0.11119942      -1.80055320
O        2.25124000       0.04900000       5.81951000      -0.20801494      -0.36635447      -0.33320680
O        0.04344000       1.75631000       4.55641000      -0.23707572      -1.19170675      -0.46433800
O        0.12990000       4.45801000       4.57906000       0.60296745      -0.93236896      -0.27337533
O        2.03714000       3.01172000       5.85808000       0.30039176       0.07060293       0.17901273
Zn       0.99801000      -0.10878000       1.36734000       0.84113331       0.07230278       0.36728652
Zn       3.20957000       2.95857000       7.58549000      -0.61033732       0.75100089      -0.57004088
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.61892595 magmom=11.9985075 free_energy=-97.61892595 stress="0.009732333225667801 -0.004296108700277447 0.003718887707289656 -0.004296108700277447 0.003641539374783018 -0.011804202292351913 0.003718887707289656 -0.011804202292351913 0.01719044406992261" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.12731000      -1.45995000       4.47820000       0.60932187      -1.06839518      -1.24244775
Cr       2.07356000       1.48487000       4.54418000       1.21954098      -0.24646491      -1.80434753
Cr       0.03913000       3.08419000       3.08733000      -0.58729377      -1.64046104      -1.88330759
Cr       0.06508000       2.95318000       6.02366000      -0.90559845       1.07255976       0.36628309
O        2.35175000       0.12422000       3.08713000      -1.64888715      -1.29294083      -0.17178570
O        4.09143000      -1.36155000       4.49942000       1.10035177      -0.35936751       0.11943303
O        4.13391000       1.33495000       4.48688000       0.31707012       0.15426464       0.56677236
O        2.02702000       2.87496000       3.12772000      -0.31170279       1.39320682       0.31594009
O        2.29474000      -0.05208000       5.71731000      -1.10479161       0.88297703       2.72072437
O        0.05035000       1.65097000       4.54765000       0.45934020      -0.11254703      -0.39418840
O        0.13971000       4.37475000       4.53170000      -0.13294346       0.46010209       0.06137913
O        2.04183000       2.98561000       5.78368000       0.49528036       0.35422473       1.39514190
Zn       0.93178000      -0.05935000       1.34250000       0.93578074       0.73774574       0.57539533
Zn       3.21394000       3.01802000       7.57740000      -0.44546881      -0.33490429      -0.62499234
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.74527867 magmom=12.003067 free_energy=-97.74527867 stress="-0.002789830173509919 -0.004961477016204879 0.008503495977364346 -0.004961477016204879 0.023501360943089352 0.007640192966920117 0.008503495977364346 0.007640192966920117 0.021365360220340576" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.07206000       4.51630000       4.49844000       1.18956238      -1.04417948       0.31625201
Cr       2.24527000       1.39925000       4.57035000      -2.69321405       1.78663500      -0.75504154
Cr       0.01780000       2.97598000       3.01752000       0.51699391      -0.47050218       0.26849350
Cr       0.02626000       2.99768000       5.99116000       0.18897352      -0.52942909      -0.27508093
O        2.23612000      -0.08635000       3.16526000      -0.12081142       1.13284296      -0.54160423
O        4.07304000      -1.25584000       4.49929000       0.66012938      -1.32317849       0.03093369
O        4.13814000       1.37185000       4.51547000       0.86594918      -0.44418579      -0.03365796
O        2.03622000       3.00174000       3.10493000       0.14859701      -0.35064945       0.75826405
O        2.16086000      -0.03151000       6.00448000       1.59227865       0.04283633      -2.01901975
O        0.21613000       1.56477000       4.46107000      -0.18624396       0.55859742       0.62494085
O        0.17137000       4.26871000       4.46619000      -1.36549981       1.05422337       0.59059789
O        2.09571000       3.01080000       5.90096000      -0.56603912      -0.39981333      -0.56869809
Zn       0.91347000       0.03997000       1.35412000      -0.38182362       0.41942459       1.78579191
Zn       3.18825000       3.07401000       7.52698000       0.15114795      -0.43262185      -0.18217139
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.77060236 magmom=11.999182 free_energy=-96.77060236 stress="0.022597640921711796 0.013814350298625953 -0.0016611165432379778 0.013814350298625953 -0.00849814010093437 0.0006384908734276795 -0.0016611165432379778 0.0006384908734276795 0.010785020069367874" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.06845000       4.42721000       4.52910000      -0.34905367       1.67462011       1.03717874
Cr       2.30559000       1.40708000       4.53892000      -1.75128064       1.04685522       0.28360465
Cr       0.03470000       2.81306000       2.95014000       0.90880529       2.93999051       2.24897502
Cr       4.22106000       0.02688000       8.93868000       0.16100098      -1.17344655       0.54711718
O        2.07942000      -0.14459000       3.21500000       1.29593605       1.40417743      -0.81638404
O        4.15727000      -1.34289000       4.47265000      -1.73316373       0.61624116      -0.84082069
O        0.00604000       4.26285000       1.54846000       0.03137045       0.48776249      -0.71287277
O        2.02820000       3.08487000       3.25489000       1.03939029      -2.10668553      -2.16004876
O        2.29858000       0.02896000       5.98684000      -0.48543688      -0.93743361      -0.73041778
O        0.37755000       1.62119000       4.47587000      -2.67221945      -0.94550937       0.51120675
O        0.01398000       4.30959000       4.51048000       0.47380707       0.43161725      -0.21551272
O        2.01544000       2.97096000       5.90928000       0.25611521       0.04086852      -0.21085519
Zn       0.89239000       0.18122000       1.46142000       2.31515748      -3.16493954       0.26538653
Zn       3.16485000       3.11803000       7.45205000       0.50957154      -0.31411809       0.79344307
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.42750524 magmom=11.9989321 free_energy=-96.42750524 stress="0.01947690111369774 -0.0067875490372403275 0.004525282129244761 -0.0067875490372403275 -0.009233561330219107 -0.0005693920621213948 0.004525282129244761 -0.0005693920621213948 -0.005698626388294881" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.04846000       4.40160000       4.57869000      -0.48946153       1.74773675      -2.20286428
Cr       2.23605000       1.48118000       4.51425000       0.44841295      -1.25282790       0.09901041
Cr       0.11846000       2.79300000       2.99127000      -0.48921573       2.29960274      -1.16904744
Cr       4.17975000      -0.00663000       8.91058000      -0.70140003       0.16329559       0.97786478
O        2.17334000       0.07268000       3.16695000      -0.26772137      -0.93541934      -0.66469549
O        3.95246000      -1.35621000       4.33823000       2.20115274      -1.53525434       1.04860624
O        0.10230000       4.19220000       1.45471000      -0.57694291       1.55811354       0.79768227
O        2.15967000       2.86128000       3.15430000      -1.15918959       0.97313764      -0.09512294
O        2.45964000      -0.06180000       5.70212000      -2.17685800       0.17703067       2.50212056
O        0.10398000       1.57357000       4.56595000       0.92246364       0.39460639      -1.05019655
O        4.20235000       1.39069000       7.55545000       1.33871014      -0.67680317      -1.18067824
O        1.92453000       2.92726000       5.81456000       1.16362212       0.12971331       1.11202703
Zn       0.96675000       0.20237000       1.63067000       0.53817018      -1.42711454      -0.64097835
Zn       3.16168000       3.14831000       7.40421000      -0.75174261      -1.61581735       0.46627200
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.91377945 magmom=12.0003211 free_energy=-96.91377945 stress="-0.01572566730964996 0.00289386001506183 -0.017237715499936475 0.00289386001506183 0.022968933257573595 -0.009023167728400297 -0.017237715499936475 -0.009023167728400297 0.010999510185837311" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.02280000       4.47928000       4.52491000       2.38317925      -0.26734398      -0.40078850
Cr       2.18393000       1.48705000       4.50211000       0.28749268      -0.57836509       0.96967304
Cr       0.15577000       2.91828000       2.96870000      -2.90223379       0.33413777      -1.56773004
Cr       4.12790000      -0.04036000       2.94974000       3.12473824       0.34845147       0.24548445
O        2.29269000       0.14836000       3.08729000      -1.05318183      -1.44551488       1.53812772
O        4.02275000      -1.49413000       4.37405000       0.58846638       0.99103425       0.56362781
O        0.02183000       4.34235000       1.47005000      -0.58993001      -0.32751875       0.38135879
O        2.07412000       2.77071000       3.03820000       0.16858037       1.46241548       0.30603513
O        2.25331000      -0.11272000       5.80920000       0.09402342       1.19824266       0.64830203
O        4.22841000      -1.33328000       7.47482000       1.21870323      -0.66095940      -0.20731316
O        0.17083000       4.30079000       4.41118000      -1.80088489       0.37283822       0.03546336
O        1.99549000       2.93868000       5.82014000      -0.41161933       0.21980364      -0.15444152
Zn       1.08041000       0.12624000       1.76012000      -1.27748734      -0.82245422      -2.77135548
Zn       3.12604000       3.09472000       7.38316000       0.17015360      -0.82476715       0.41355636
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.36372146 magmom=11.9986597 free_energy=-97.36372146 stress="0.005995142049447636 0.0010550388939990704 -0.013373574892948532 0.0010550388939990704 0.014543976436483527 0.008841906769883133 -0.013373574892948532 0.008841906769883133 0.010227337527755292" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.09948000      -1.45581000       4.47398000       0.23117075      -2.26009913       1.47309867
Cr       2.14994000       1.46728000       4.53646000      -1.73122549       1.15052702      -0.19075068
Cr       0.04012000       3.04519000       2.87386000      -0.69215977      -1.83891131       1.64481574
Cr       4.22668000      -0.05317000       8.98035000       1.20268945       0.46063529      -1.07667562
O        2.28925000      -0.03777000       3.27243000      -0.36638479       0.80008889      -1.55270203
O        4.19205000      -1.41411000       4.49855000      -0.74515362       0.69217082      -0.40875369
O        4.06564000       1.40896000       4.54553000       1.38114167       0.12279566      -1.16799430
O        1.98205000       2.93217000       3.02919000       1.21342755       0.53042435       0.20678858
O        2.08342000       0.01001000       5.96495000       1.10448733      -0.21263578      -1.05072539
O        0.13737000       1.71487000       4.37829000      -0.74110790      -1.33223265       0.80237216
O        0.15784000       4.27837000       4.31863000      -1.02175277       1.77036903       1.70760608
O        1.99277000       3.00128000       5.76153000      -0.03971530       0.17641177       0.65721920
Zn       1.12886000       0.01796000       1.75100000      -0.65487826      -0.13524928      -1.35437748
Zn       3.09596000       2.99866000       7.38422000       0.85946116       0.07570533       0.31007875
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.55071195 magmom=11.997886 free_energy=-97.55071195 stress="0.012087687604834634 0.0038037255074643518 -0.007780064006785938 0.0038037255074643518 0.013675608366485535 0.003822407392851654 -0.007780064006785938 0.003822407392851654 0.012147691757155868" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.17169000      -1.50876000       4.50348000      -0.96107452       1.25330456      -0.46253307
Cr       2.06182000       1.50519000       4.54422000       1.01108702      -0.08439567      -2.04267567
Cr       4.16708000       0.07373000       5.89894000       1.42463971       0.49588217       2.54688735
Cr       0.10911000       2.96153000       5.95308000      -3.38695028       1.32851265       0.07995889
O        2.25169000      -0.05114000       3.23382000       0.23519359       0.82164199      -0.77307121
O        4.18100000      -1.22347000       4.51193000       0.35319764      -2.04734018      -0.35413391
O        4.07808000       1.41177000       4.45745000       0.58397059       0.17254729      -0.02980672
O        2.03501000       3.13580000       3.10449000      -0.56127146      -1.05739583      -0.16135639
O        2.16007000       0.06904000       5.87451000       0.16080648      -0.62338639       0.51120909
O        0.14539000       1.59171000       4.44634000      -1.09939802       0.72714060      -0.05155630
O        0.01873000       4.44491000       4.48578000       1.27864428      -1.73365861      -0.19550510
O        1.98146000       3.05112000       5.78288000       1.30933818      -0.53542200       0.93056930
Zn       1.13111000      -0.07116000       1.67214000      -0.42573887       0.36144375      -0.82064107
Zn       3.11089000       2.93421000       7.40386000       0.07755564       0.92112568       0.82265482
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.80792423 magmom=12.0066801 free_energy=-97.80792423 stress="0.0185635622464327 -0.005299556827736231 -0.008298710427668724 -0.005299556827736231 0.015900895362759248 -0.01333917035896371 -0.008298710427668724 -0.01333917035896371 0.007208740665703266" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.18852000      -1.51076000       4.51900000       0.28670696       1.28676069      -0.08411407
Cr       2.02825000       1.53350000       4.44501000       1.40839985      -0.18823184       0.11096126
Cr       4.16072000       0.09645000       6.05230000       1.63529514      -0.97091507      -1.64357678
Cr       0.04641000       3.03869000       5.94510000      -0.63312089      -1.42060844       2.47583185
O        2.27622000       0.12134000       3.07318000      -0.38754932      -0.80411244       0.53164348
O        4.16822000      -1.32571000       4.47640000       0.11696084      -0.07802496       0.36577378
O        4.17512000       1.38403000       4.39035000      -0.79278699      -0.02015558       1.07601131
O        1.96764000       3.12537000       3.18130000       0.13671534      -1.18206116      -0.86393591
O        2.28253000       0.03883000       5.80217000      -1.57826929       0.07886738       0.47510843
O        0.02219000       1.64740000       4.51891000       0.37195181      -0.03452287      -0.51787118
O        0.12320000       4.32154000       4.59016000      -0.07903357       1.93092388      -1.40585795
O        2.09304000       2.99767000       5.87868000      -0.67110884      -0.08940248      -0.87093879
Zn       1.10874000      -0.12558000       1.55637000      -0.11978758       1.10699788      -0.64940303
Zn       3.13866000       2.91746000       7.46717000       0.30562654       0.38448500       1.00036761
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.3327933 magmom=11.9984637 free_energy=-97.3327933 stress="0.0025024639717923414 0.00026258582514450336 0.0066847623357855455 0.00026258582514450336 0.00919548461682309 -0.006746164592392486 0.0066847623357855455 -0.006746164592392486 0.009792311375862015" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.21868000      -1.44153000       4.52117000      -1.04594892      -1.61302829      -0.28396726
Cr       2.07910000       1.53871000       4.35087000      -0.23753008      -0.66347809       3.51818338
Cr       4.23575000       0.06729000       6.12023000      -1.27619513      -0.50482554      -2.40035381
Cr       4.16665000       0.06249000       3.06489000       2.98256879      -1.40445528      -1.30307596
O        2.25516000       0.14327000       3.04683000      -0.95447135      -1.43984706      -0.24286293
O        4.13155000      -1.44098000       4.49832000       0.61573109       0.94927084      -0.05173150
O        4.11891000       1.30677000       4.53341000       0.12605792       1.05509091       0.07897203
O        1.92470000       2.92314000       3.12521000       1.31259383       1.89009681      -1.09150656
O        2.20395000       0.01229000       5.79331000       0.23368167       0.45166040       0.38702511
O        4.23879000      -1.23792000       7.51504000       0.21594149      -1.42299710       0.53847233
O        0.25370000       4.40091000       4.50080000      -1.47490233       0.81588872       0.78845750
O        2.07582000       2.93800000       5.79489000      -0.27106986       0.75550621       0.70506831
Zn       1.07356000      -0.12530000       1.39003000      -0.20621669       0.67606550       0.37509704
Zn       3.18034000       2.92954000       7.58461000      -0.02024044       0.45505197      -1.01777768
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.96642508 magmom=11.9962734 free_energy=-96.96642508 stress="-0.006037772667766044 0.0035022646299745584 0.022512589892860833 0.0035022646299745584 0.021360714540267993 0.023297069315218407 0.022512589892860833 0.023297069315218407 0.01815031585935872" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.17952000      -1.45230000       4.51729000      -1.82364983      -1.05636943      -1.01984776
Cr       2.12635000       1.51957000       4.44062000      -1.61081888       0.04689856       0.34909009
Cr       0.03071000       2.99471000       3.05924000      -0.61768916       0.67181428       0.53742069
Cr       4.19347000      -0.00956000       3.14034000       0.82609836       0.93799158      -2.81313756
O        2.13497000      -0.09129000       3.07434000       1.02923844       1.10399418       0.16210040
O        4.14601000      -1.34342000       4.51366000       0.47146808      -0.68347921       0.51203468
O        4.03569000       1.36264000       4.68166000       1.34235450       0.40773278      -1.83548488
O        2.02046000       2.95849000       3.01027000      -1.16395747       0.32875965       2.38442289
O        2.18990000       0.03285000       5.78109000       0.91429949       0.06000013       0.27958067
O        0.08046000       1.69142000       4.57041000       0.04387436       0.01456315      -0.18526102
O        0.17841000       4.57685000       4.47811000       0.30701308      -2.78660681       0.30249521
O        1.95920000       3.02911000       5.75445000       0.53798585      -0.15241569       1.38680689
Zn       1.01414000      -0.08067000       1.21597000      -0.48597315       0.06723496       2.09739290
Zn       3.23769000       2.97936000       7.66695000       0.22975635       1.03988188      -2.15761320
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.7811857 magmom=12.0027195 free_energy=-96.7811857 stress="-0.02803426574004843 -0.010309050322899332 0.0067794375657388205 -0.010309050322899332 -0.01378792220733421 0.0029951041088116218 0.0067794375657388205 0.0029951041088116218 -0.004535717682842873" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.02002000       4.46594000       4.47296000       1.87505973       1.91368192       1.80057364
Cr       2.10927000       1.50621000       4.60245000       1.68324548       0.32154442      -1.68595000
Cr       0.03088000       2.96005000       2.99942000       0.04387282       1.07197715       0.74820042
Cr       0.05147000       2.93806000       0.06073000      -2.35651725       1.54193322       0.38339438
O        2.21103000      -0.16694000       3.16755000       0.12823832       1.74418321      -0.74859704
O        4.21578000      -1.28427000       4.56812000      -0.17252317      -1.91035437      -0.82218537
O        4.12108000       1.45465000       4.49810000      -0.28495478      -1.23617557       0.06638841
O        1.95229000       3.06527000       3.28762000       1.35941765      -2.11724894      -2.20105177
O        2.34758000       0.03274000       5.78301000      -1.62292366      -0.73696743       1.24372987
O        0.19933000       1.62130000       4.60666000      -1.05568533      -0.27674192      -0.54531121
O        0.09461000       4.26717000       4.52360000      -1.16120368       1.15960383       0.24117348
O        1.93957000       3.11083000       5.95282000       1.96600470      -0.93616507       0.49081650
Zn       0.92108000      -0.01683000       1.11605000       0.82505855       0.53942180       1.59139890
Zn       3.31106000       3.08309000       7.65660000      -1.22708937      -1.07869224      -0.56258021
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.47648494 magmom=12.0014823 free_energy=-96.47648494 stress="0.008799650267621731 -4.7370520212748816e-05 0.006272530094080374 -4.7370520212748816e-05 -0.004830676430751723 -0.009930115259112887 0.006272530094080374 -0.009930115259112887 0.011889137241616153" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.96246000       4.48463000       4.49623000       2.53139425       0.26713467       0.64766369
Cr       2.17059000       1.50042000       4.66293000       0.96044397      -0.43898984      -1.29100273
Cr       0.02965000       2.96458000       2.97721000       0.52803675      -1.10771491       0.10428261
Cr       0.03419000       2.95837000       6.00220000      -0.54660244      -1.21224149       1.59260529
O        2.31628000       0.01871000       3.21554000      -1.47202905      -0.68776748       0.04832027
O        4.19298000      -1.42797000       4.52412000      -1.46833523       1.39409840       0.13675470
O        4.15618000       1.31326000       4.34764000       0.33805045       0.77058617       2.18514583
O        2.04621000       2.90594000       3.29885000      -0.05199517       1.07010430      -0.88510526
O        2.29084000      -0.06602000       5.91219000      -0.06241092      -0.07239121      -0.91678602
O        0.20945000       1.60420000       4.55323000       0.03467031       0.35444198      -0.01629653
O        4.19062000       1.15974000       7.55511000       1.12856135       2.46857385      -1.16151169
O        2.14589000       3.00123000       6.13878000      -1.44561623      -0.21056582      -2.48799298
Zn       0.87002000       0.05329000       1.11203000       0.49173057      -1.17080705       1.63540912
Zn       3.31818000       3.12832000       7.61539000      -0.96589863      -1.42446157       0.40851370
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.9428988 magmom=12.0012958 free_energy=-96.9428988 stress="0.010308105233587491 9.09826345657284e-05 0.005923624659596582 9.09826345657284e-05 -0.004768126585310862 -0.02112822422355497 0.005923624659596582 -0.02112822422355497 -0.005479749945181574" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.05360000       4.53585000       4.55442000      -1.15390027      -2.24961901      -1.58993998
Cr       2.28486000       1.47494000       4.61312000      -1.87684820      -0.00738319      -1.40109073
Cr       0.06011000       2.91372000       2.98316000       0.64672293       0.33258579       1.62250048
Cr       4.19030000      -0.04679000       3.03140000       0.67227955       0.90565018      -1.26191733
O        2.20921000       0.06793000       3.28723000      -0.08575003      -0.76762470      -1.57828352
O        3.93741000      -1.34715000       4.48076000       2.77828213      -1.25414140       0.06164438
O        4.21551000       1.22271000       4.57864000       0.67287797       1.46519419      -0.93537168
O        2.12664000       2.88507000       3.14857000      -0.62655254       0.87261296       0.47699422
O        2.22803000      -0.14716000       5.87849000       0.14102691       1.63016278       1.45289313
O        0.23145000       1.68908000       4.50760000      -0.83215397      -0.94437437       0.46882338
O        0.07659000       4.41511000       4.43999000       0.25774265      -1.27499641       0.68674263
O        2.09752000       2.85447000       5.86743000      -0.56491409       2.09014160       1.50904411
Zn       0.84820000       0.07817000       1.20240000       0.25859388      -0.50308377       1.30658850
Zn       3.26455000       3.09676000       7.58051000      -0.28740692      -0.29512465      -0.81862758
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.15592893 magmom=11.997887 free_energy=-97.15592893 stress="0.009495643865033735 0.0014580521957894743 0.005651225709110036 0.0014580521957894743 0.011389593271488587 0.010127682129013877 0.005651225709110036 0.010127682129013877 0.029016181734562482" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.11084000       4.49385000       4.54018000       0.62935460       0.89247104      -0.49485855
Cr       2.29480000       1.46042000       4.48706000      -1.96529496       0.56354848       1.18222718
Cr       0.12275000       2.88689000       3.06759000      -1.42635685       1.75250065      -0.81127544
Cr       4.14079000      -0.02048000       2.99320000       1.56169599       0.65324279      -0.39608892
O        2.12849000      -0.01955000       3.15630000       1.03287092       0.58651097      -0.12124409
O        4.09261000      -1.35782000       4.46391000       0.16386237       0.59833832       0.45679159
O        0.06185000       4.34624000       1.69479000      -1.30650461      -0.74884680      -1.66965171
O        2.06605000       3.01809000       3.12980000       0.82247625      -0.82270472       0.12447416
O        2.24693000       0.00755000       5.93565000       0.48809675      -0.06190277      -0.56895490
O        0.13466000       1.65280000       4.55121000       0.03315301      -0.91438434      -0.08938409
O        0.25377000       4.43974000       4.44144000      -2.91189520      -0.81652073       0.72457169
O        1.92016000       3.00755000       5.74533000       1.29823591      -0.67870145       2.01117494
Zn       0.84773000       0.06775000       1.36476000       1.67713641      -0.72308829       0.39831307
Zn       3.19581000       3.04075000       7.51058000      -0.09683059      -0.28046315      -0.74609493
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.54143589 magmom=11.9989663 free_energy=-97.54143589 stress="0.02178940581005887 0.002629004078150134 -0.004355559879856163 0.002629004078150134 0.01698217294321413 0.013532244571871362 -0.004355559879856163 0.013532244571871362 0.0165908441022734" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.15263000      -1.50969000       4.50318000       0.40639041       1.36952023       0.88742320
Cr       2.19087000       1.46919000       4.43341000      -0.90625818       0.20471426       1.66562974
Cr       0.10373000       2.95431000       3.10073000      -1.74984971       0.53113703      -1.83309281
Cr       4.18976000       0.02046000       8.93453000       1.40200556      -1.06844795       1.98603055
O        2.26212000      -0.01007000       3.06666000      -1.07627052      -0.21401982       0.63181429
O        0.05774000       1.75528000       1.52064000      -1.33528970      -0.97348294       0.02735791
O        4.13121000       1.34122000       4.49265000       0.72472364       0.51993460       0.06928074
O        2.07472000       3.00997000       3.19764000       0.33592982      -0.07597741      -0.48422671
O        2.34579000       0.14416000       5.87222000      -0.90164196      -1.51343895       0.07384456
O        0.07521000       1.55014000       4.56936000       0.89461568       0.52309483      -0.66136088
O        0.05865000       4.28750000       4.55389000       0.71150717       1.66922062      -1.10894326
O        1.96639000       3.11392000       5.93559000       0.23902614      -0.62469247      -1.51619805
Zn       0.92392000       0.02238000       1.53043000       0.91393396      -0.15372215      -0.58689238
Zn       3.12874000       2.97569000       7.41242000       0.34117769      -0.19383987       0.84933308
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.8823546 magmom=12.0001865 free_energy=-97.8823546 stress="0.013835829409950658 0.004061557418526525 -0.007654970794590689 0.004061557418526525 0.013639159057937491 -0.0035722244262572133 -0.007654970794590689 -0.0035722244262572133 0.005872986771771524" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.20658000      -1.45212000       4.50788000      -0.86214931      -0.75859905      -0.40538889
Cr       2.06955000       1.48307000       4.47753000       1.56465960       0.34138588      -0.18448866
Cr       4.23670000       0.04869000       6.02382000       0.78181350      -0.03243244      -0.43089512
Cr       0.05875000       3.00637000       5.97883000      -0.96320239      -0.04679312      -0.10249102
O        2.26920000      -0.01552000       3.15525000      -0.38777963      -0.03788154      -0.56901450
O        4.19724000      -1.25511000       4.56468000       0.42229173      -1.29314176      -0.64129915
O        4.06219000       1.37364000       4.35362000       1.20812333       0.69256140       1.54666806
O        2.09298000       2.99485000       3.20916000      -0.57480233       0.58791373      -1.14089678
O        2.28754000       0.01137000       5.80214000      -1.06878929       0.17888093       1.35747451
O        0.17130000       1.61460000       4.47022000      -1.59566576       0.02906764       0.13007892
O        0.01062000       4.33903000       4.50008000       1.01286729       0.41020453      -0.11388345
O        2.02365000       3.07910000       5.81280000       0.10484285      -0.63724365       0.13474490
Zn       1.03452000      -0.02559000       1.63535000      -0.12774113       0.06146704      -0.88637560
Zn       3.09386000       2.91585000       7.37755000       0.48553153       0.50461041       1.30576679
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.49805113 magmom=11.9995792 free_energy=-97.49805113 stress="0.024038789232094133 -0.0009502141213618688 -0.007303816925100896 -0.0009502141213618688 0.019644472794943434 -0.01434966976270086 -0.007303816925100896 -0.01434966976270086 0.015838281591781918" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.20452000      -1.44608000       4.49379000      -1.64074725      -1.51700266      -0.50978622
Cr       2.03314000       1.50749000       4.49753000       0.58989190      -0.63073448      -1.70841483
Cr       4.17051000       0.12090000       5.93038000       1.06118834      -1.36363630       1.25939348
Cr       0.10682000       2.99560000       6.02633000      -1.67597986       0.41776786      -1.12587748
O        2.23738000      -0.00333000       3.21985000       0.98828043       0.70044487      -0.39895186
O        4.13377000      -1.43248000       4.49877000       1.02163052       1.25122348      -0.05351534
O        4.17738000       1.44062000       4.47765000      -0.99618513      -1.00201101      -0.32798823
O        1.98312000       3.06663000       3.05876000       0.10593801      -0.43378020      -0.02546884
O        2.10350000      -0.07827000       5.91928000       1.03766439       1.29108317      -0.52391999
O        0.06469000       1.73506000       4.39428000      -0.29688596      -0.62984374       0.76056412
O        0.17651000       4.42778000       4.40245000      -0.71202641      -0.17614657       0.74243955
O        2.03141000       2.95936000       5.67424000       0.41495216       0.84514762       2.47095348
Zn       1.13178000      -0.06282000       1.68149000      -0.35671945       0.52285437      -0.86909454
Zn       3.09223000       2.88651000       7.41773000       0.45899832       0.72463360       0.30966671
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.11535325 magmom=11.9988536 free_energy=-97.11535325 stress="0.0017416418787877998 0.002660071221031763 -0.002572068757277425 0.002660071221031763 0.03065385872094234 -0.0021124646846425884 -0.002572068757277425 -0.0021124646846425884 0.0119082975698855" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.11266000       4.45905000       4.44158000       2.08709718       0.92293112       0.79939547
Cr       2.03889000       1.52641000       4.43044000      -0.08026064       0.74537237       1.56242088
Cr       4.16832000       0.10048000       5.92724000      -0.73376294      -2.00761526       1.41330245
Cr       0.05452000       3.01049000       6.00729000       0.52759105       0.27490298      -0.25338926
O        2.38307000       0.10529000       3.23030000      -1.98840164      -1.29672202      -1.39849830
O        4.19457000      -1.35150000       4.39907000      -0.59095061      -0.56056966       1.09378911
O        4.11487000       1.32932000       4.54511000       0.22246011       2.31977957      -1.49406274
O        1.85089000       3.06434000       2.94736000       1.64135832      -0.44277213       1.64913011
O        2.14532000       0.09002000       5.87988000       0.12141965      -0.61135700      -0.63606247
O        4.14415000      -1.21918000       7.47310000       1.22688599      -1.06797989      -0.25152162
O        0.23301000       4.42794000       4.43352000      -1.90441860       0.08568952       0.50086229
O        2.05072000       2.93807000       5.90188000      -0.52791015       0.59690747      -1.89466665
Zn       1.22025000      -0.08000000       1.67937000      -0.88649814       0.38154943      -1.14950706
Zn       3.12311000       2.89949000       7.49059000       0.88539043       0.65988350       0.05880778
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.61726085 magmom=12.0006905 free_energy=-96.61726085 stress="-0.0008999840475015875 0.008147904706961508 -0.0133129654577968 0.008147904706961508 -0.00836024295081263 0.01965203313494762 -0.0133129654577968 0.01965203313494762 -0.02272292723995789" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.07732000       4.39093000       4.41769000       0.87242323       3.62925230       1.29512181
Cr       2.05796000       1.57718000       4.40734000       0.66253004      -1.43693086       1.42433819
Cr       4.14337000      -0.05568000       6.01390000       0.27555412       1.60683571      -1.04569243
Cr       4.21977000       0.04706000       8.96247000      -0.14987100       0.04353349       1.87756686
O        2.25630000       0.03320000       3.05805000       0.16827596      -0.26531962       2.03275646
O        4.14373000      -1.23381000       4.47719000      -0.11831983      -1.74307563       0.04108361
O        4.03061000       1.51135000       4.37078000       1.41064931      -0.14448114       0.58597767
O        1.92742000       2.96433000       3.18998000      -0.12833431       0.95425843      -2.43635774
O        2.29919000       0.19291000       5.63799000      -1.92794955      -2.56115316       2.52672185
O        4.23302000      -1.35110000       7.56695000       0.27622601      -0.17385743      -0.95718443
O        4.23498000       1.36346000       7.56769000       0.96370158      -0.05343101      -1.65427242
O        1.94406000       3.07690000       5.86937000       0.89789102      -0.39773516      -0.07512598
Zn       1.28813000      -0.07900000       1.58886000      -2.49392042       0.20369338      -3.14507639
Zn       3.21746000       2.96751000       7.60107000      -0.70885618       0.33841070      -0.46985705
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.85049678 magmom=11.9986243 free_energy=-96.85049678 stress="0.009843885795889901 -0.003599625681168846 0.009941005906107404 -0.003599625681168846 0.0014827975949454073 0.00485964253810687 0.009941005906107404 0.00485964253810687 -0.0177957984468425" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.09348000       4.49842000       4.45132000      -1.23555960      -0.91759402      -0.06966948
Cr       2.12883000       1.55457000       4.47584000       0.25888247       0.04383918       0.27546850
Cr       4.12130000      -0.15091000       6.04872000       1.41501813       1.49689703      -0.43317249
Cr       4.15442000       0.08189000       3.01625000       0.83298895      -0.82358984       0.04844643
O        2.10723000      -0.08623000       3.17110000       0.71455087       1.55971011      -1.20929323
O        4.04560000      -1.35915000       4.57592000       1.07917089      -0.16232683      -1.27928472
O        4.10487000       1.63145000       4.26323000      -0.69290095      -2.01107576       0.77938725
O        1.99601000       3.01005000       3.15883000      -0.83420811      -0.16189311      -0.75463835
O        2.18307000      -0.06757000       5.76598000       0.49629354       1.21110255      -0.08523954
O        0.17792000       1.56077000       4.49700000      -1.09331710       0.61324309       0.49578391
O        4.13508000       1.25367000       7.45982000       0.45415140       0.80503029      -0.27616199
O        1.91485000       3.12875000       5.75845000       0.43238176      -1.41596615       1.63191238
Zn       1.25746000      -0.06054000       1.36746000      -1.16061069       0.68255461       1.64232054
Zn       3.28881000       3.04781000       7.69644000      -0.66684157      -0.91993116      -0.76585920
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.15654887 magmom=12.0005231 free_energy=-97.15654887 stress="-0.0011059383197810299 -0.002648773427913947 0.017011111244646118 -0.002648773427913947 0.017102249760902268 -0.031227975387019206 0.017011111244646118 -0.031227975387019206 0.00845479290119473" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.05858000       4.53446000       4.47242000      -0.71954092      -2.45313842      -1.21367351
Cr       2.17992000       1.53350000       4.54954000      -1.63597009       0.63541917      -0.91776738
Cr       4.17354000      -0.15202000       6.04017000       1.13291084       1.05886012      -1.68350224
Cr       4.15787000       0.05901000       3.04836000       1.12723886      -1.89071565      -2.20943678
O        2.16114000       0.04282000       3.17079000      -0.20152980      -0.17783290      -0.85467607
O        4.08107000      -1.44115000       4.46406000       0.13654115       0.33612261      -0.04609181
O        4.06624000       1.40385000       4.31784000       1.20715847       0.92462101       1.87191063
O        1.89814000       3.05500000       3.04852000       0.72475066      -0.36172868       1.13835438
O        2.23880000      -0.10511000       5.78020000      -0.04382166       1.22146277       0.39665230
O        0.17705000       1.64028000       4.49860000      -0.73340425      -0.65161092       0.93546432
O        4.18595000       1.27992000       7.36263000       0.59997071       0.92103024       1.40780059
O        1.95335000       2.97296000       5.87012000       0.36516942       0.88321134       0.19889736
Zn       1.15581000      -0.01792000       1.27890000      -1.26148457       0.22380483       2.18520506
Zn       3.30953000       3.06698000       7.72454000      -0.69798882      -0.66950552      -1.20913685
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.45025272 magmom=11.999674 free_energy=-97.45025272 stress="-0.0009981510398032643 -0.00032548047651551407 0.009000635824282278 -0.00032548047651551407 0.006882959972598797 0.0016002239058511669 0.009000635824282278 0.0016002239058511669 0.023197610099591835" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.00267000       4.44682000       4.44334000       2.62369032       2.28725366       0.88276862
Cr       2.14840000       1.54813000       4.56474000       0.31108737      -0.87434083      -0.86883217
Cr       0.03428000       2.90581000       2.96048000      -1.26862144       0.18585880       0.30497517
Cr       4.22438000      -0.03676000       8.97739000      -0.37111916       1.72217153       1.02539317
O        2.21963000       0.14560000       3.03182000      -0.46443629      -0.86486364       0.46060759
O        4.10364000      -1.39672000       4.36077000      -0.39254455      -0.40594450       1.01310766
O        4.16151000       1.26237000       4.60545000       0.37128183       1.52215855      -1.51432105
O        1.93163000       3.01096000       3.19180000       1.42621825      -0.65820139      -0.74041310
O        2.33240000       0.04215000       5.73927000      -1.70337827      -1.29022584       1.30731799
O        0.07377000       1.67128000       4.59541000       0.57406012      -0.72186026      -1.35802372
O        0.12510000       4.39592000       4.51860000      -1.14710965      -0.52151845      -0.06439005
O        2.02134000       2.95890000       5.95238000       0.13994488       0.66637760      -0.34505697
Zn       1.00422000       0.02987000       1.32797000       0.78423555      -0.55295726       0.66700515
Zn       3.28849000       3.04576000       7.68621000      -0.88330896      -0.49390797      -0.77013828
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.62253995 magmom=11.9992279 free_energy=-97.62253995 stress="0.03772297912437495 -0.0022996752618698554 0.009868348579512616 -0.0022996752618698554 0.0065050380056076275 0.02840162196180263 0.009868348579512616 0.02840162196180263 0.027504489447609345" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.08468000       4.47773000       4.45844000       0.43125268       1.25174684       0.89001013
Cr       2.13076000       1.49841000       4.53897000       0.73140478      -0.99294027       0.33791015
Cr       0.06430000       2.97353000       2.90247000      -0.71163375      -0.24225974       2.43614239
Cr       0.02473000       2.94635000       5.95572000      -0.43232365       1.31333328       0.65885921
O        2.23591000       0.05930000       3.04334000      -0.14291400      -0.32516168       0.85530360
O        4.04449000      -1.33554000       4.44313000       0.94357880      -0.24384224       0.23281099
O        0.03662000       4.37433000       1.62689000      -1.41187694      -0.68389782      -1.21585964
O        2.15271000       2.90420000       3.24272000      -1.10407585       1.02069053      -1.23740029
O        2.15932000       0.00629000       5.87364000       0.97162529      -0.00979382      -0.65368849
O        0.11462000       1.64149000       4.48805000       0.23171752      -0.09686373      -0.33769729
O        0.16089000       4.38134000       4.65529000      -0.61292671      -0.24565367      -1.66688962
O        2.07387000       3.05658000       5.89680000      -0.16793818      -0.77742826       0.03172026
Zn       0.90089000       0.04949000       1.41539000       1.27174955       0.13450419       0.42017815
Zn       3.22394000       2.99883000       7.60531000       0.00236046      -0.10243359      -0.75139954
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.52738485 magmom=11.9993577 free_energy=-97.52738485 stress="0.02576648462726089 0.005386103871426558 -0.0028545178544150678 0.005386103871426558 -0.00907729293461926 0.004208833803000404 -0.0028545178544150678 0.004208833803000404 0.0009948717758745617" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.21174000      -1.41902000       4.54175000      -1.93537264      -3.39332138       0.04201204
Cr       2.15285000       1.39857000       4.51103000      -0.46111238       2.24912291      -0.48666563
Cr       0.05096000       3.03089000       2.98176000       0.56516426       0.23714206       0.71304402
Cr       0.03678000       3.01565000       5.96714000       0.25533469      -0.90020232      -0.52435888
O        2.26069000      -0.08748000       3.24295000      -0.36853710       1.11351450      -2.40013120
O        4.14044000      -1.26727000       4.58498000       0.86888121      -0.67541687      -1.24579739
O        4.11067000       1.35409000       4.39522000       0.91023466       0.27677309       1.07147309
O        2.14245000       2.95611000       3.13134000      -0.65337737       0.49720158       0.17439888
O        2.14845000      -0.04192000       5.88892000       0.57388408       0.77787228       0.86312932
O        0.23730000       1.62388000       4.32471000      -1.54442426      -0.51563965       1.47994928
O        0.09014000       4.27516000       4.49575000       0.33497019       1.26471240      -0.25742006
O        2.06288000       3.02095000       5.78732000       0.01308282      -0.54211234       0.83828698
Zn       0.86279000       0.07078000       1.53556000       1.03373137      -0.69594125      -0.01362306
Zn       3.15061000       2.94074000       7.47200000       0.40754048       0.30629499      -0.25429739
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.37342443 magmom=11.9984908 free_energy=-97.37342443 stress="0.011815606428302216 0.010313971496943217 -0.006933799117885619 0.010313971496943217 0.012763784394624967 -0.021865939070130267 -0.006933799117885619 -0.021865939070130267 0.022715710569929198" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.24003000      -1.47978000       4.61418000      -0.55338662      -0.02230742      -1.87428602
Cr       2.13498000       1.41656000       4.45241000      -0.90542320       0.59353505      -0.27631873
Cr       0.06431000       3.06307000       3.08386000      -0.76077855      -1.22770012      -2.63694151
Cr       0.05417000       3.04052000       5.94423000      -1.03342244      -1.43410465      -0.28403302
O        2.24518000      -0.07475000       3.14596000       0.14869633       0.13132844      -0.01380480
O        0.07769000       1.75004000       1.52976000      -1.42112802      -0.11906865      -0.15388808
O        4.06487000       1.31288000       4.37010000       1.43347757       1.51366728       1.16277307
O        1.98322000       3.10414000       3.08626000       1.63068267      -0.66985976       0.43094038
O        2.29265000       0.03203000       5.92968000      -0.61148238      -0.37173021      -0.10005255
O        0.13769000       1.57610000       4.41817000      -0.30664079       0.30357202       0.52610420
O        0.11237000       4.39343000       4.37859000       0.64556581       0.76103719       2.26150025
O        2.01255000       2.89651000       5.77545000       0.28477076       0.89303172       0.03191077
Zn       0.88945000       0.05998000       1.65659000       1.06509602      -1.12112877      -0.60947365
Zn       3.09784000       2.90121000       7.33059000       0.38397285       0.76972786       1.53556971
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.86577848 magmom=11.9987579 free_energy=-96.86577848 stress="-0.005098229080337858 -0.0028567300637021005 -0.013025656159917923 -0.0028567300637021005 0.02729900762636319 -0.0025426709309775497 -0.013025656159917923 -0.0025426709309775497 0.021608258153656863" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.22693000      -1.55741000       4.57907000      -0.01692554       2.72597499      -1.05456628
Cr       2.07048000       1.48226000       4.38675000       1.27125843      -0.59010505       1.25657549
Cr       0.04791000       3.03660000       3.04253000      -0.25427349       1.09024469      -0.72753396
Cr       0.01581000       2.99055000       5.91986000      -0.36104466       1.55943669       1.54052290
O        2.29940000       0.02251000       3.07472000      -0.07171482       0.02802355       1.14187253
O        4.20551000      -1.24141000       4.43668000       0.37395952      -1.15905505       1.25861728
O        4.22904000       1.46244000       4.56508000      -1.57730247      -1.76579909      -0.51270035
O        2.03711000       3.10779000       3.15005000       0.17714310      -1.25284443      -0.68096204
O        2.36377000       0.05819000       5.89096000      -1.08974916      -0.22722183      -0.25011504
O        0.00315000       1.62920000       4.58835000       0.73286231      -0.41057166      -1.98542754
O        0.27566000       4.56951000       4.65113000      -1.32120337      -1.32198655      -1.04065901
O        1.96744000       2.92127000       5.73879000       0.64957946      -0.06354555       0.74132541
Zn       0.97405000      -0.00102000       1.74257000       0.60059506       1.07214833      -1.56561982
Zn       3.06586000       2.90115000       7.26356000       0.88681562       0.31530095       1.87867043
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.70171878 magmom=12.000203 free_energy=-96.70171878 stress="-0.0039604297913370225 0.0012294421753679357 -0.007871846340949928 0.0012294421753679357 -0.005849965577028598 0.030824621560973913 -0.007871846340949928 0.030824621560973913 -0.011961762780204962" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.18925000      -1.49323000       4.46375000      -0.99415002      -0.39829477       0.99400306
Cr       2.07130000       1.52663000       4.41436000       0.35419792       0.11907599       2.82077215
Cr       4.23280000       0.05138000       5.93457000       0.35740945      -1.77748901       2.83639434
Cr       4.20203000      -0.00595000       2.98746000       2.56296850       0.13653141       0.35001642
O        2.34562000       0.11058000       3.23428000      -1.80797942      -1.79827073      -1.96812681
O        4.10459000      -1.38844000       4.55288000       1.55600755      -0.05100301      -0.50553761
O        4.13259000       1.35148000       4.68042000       0.53661048       2.12814489      -2.60865606
O        2.12751000       2.89858000       3.13222000      -0.79754462       1.88569346      -1.43719440
O        2.25544000       0.02260000       5.76629000      -0.54807028       0.03693230       1.46316503
O        0.04351000       1.72680000       4.43271000      -0.16854111      -0.85948427       0.19924148
O        0.24059000       4.45145000       4.76352000      -1.47640820       0.42096035      -2.35233348
O        1.99940000       2.99359000       5.76199000      -0.14003706      -0.11637522       0.37313834
Zn       1.10646000      -0.03384000       1.75037000      -0.51202266       0.13043092      -1.58061166
Zn       3.08119000       2.92565000       7.30269000       1.07755946       0.14314770       1.41572920
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.1599703 magmom=12.0000318 free_energy=-97.1599703 stress="0.04163401749470841 0.0006049821208326048 -0.009789619425459039 0.0006049821208326048 0.022960155710942703 0.008781366415754405 -0.009789619425459039 0.008781366415754405 0.0003893171775834217" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.09271000      -1.43354000       4.39922000      -0.40852382      -2.85332988       1.87151112
Cr       2.10021000       1.57683000       4.57473000      -0.58787871      -0.74544767      -2.04479323
Cr       4.18133000      -0.00677000       5.93071000       0.46482247      -0.01503647       0.27744587
Cr       0.02567000       3.02614000       0.07232000      -0.56278118      -0.67470687      -1.68251674
O        2.18806000      -0.03593000       3.20186000       1.54188026       1.34875961       0.13554291
O        4.18913000      -1.49195000       4.61203000      -0.99147402       1.38797533      -1.54553701
O        4.05718000       1.40160000       4.43396000       0.89467581      -0.09111054       0.85143651
O        2.01949000       2.92804000       2.97723000      -0.64938539       1.05132384       1.60349159
O        2.07371000      -0.02120000       5.83148000       0.87451449       0.27327033       0.01196434
O        0.12404000       1.68734000       4.29613000      -0.52792692      -1.00765622       2.40922400
O        4.18658000       1.29096000       7.45592000       1.15795391       0.41392022       0.09065676
O        1.99475000       3.05780000       5.81836000      -0.19436298       0.29500431       0.08792223
Zn       1.23242000      -0.05660000       1.66006000      -1.58256194       0.09713984      -2.00867701
Zn       3.16005000       2.96608000       7.42397000       0.57104802       0.51989416      -0.05767132
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.35681655 magmom=11.9992576 free_energy=-97.35681655 stress="0.01408644477581432 -0.001955552926765064 0.006141058533913168 -0.001955552926765064 0.01072819531058782 -0.022208015981554887 0.006141058533913168 -0.022208015981554887 0.005965189328020433" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.00210000       4.49485000       4.43585000       0.58485235       1.13764336       0.00170929
Cr       2.09972000       1.57844000       4.60981000       0.39778935      -1.00158054      -2.08997972
Cr       4.16508000      -0.08520000       5.95888000      -0.34407714      -0.06660950      -0.71271098
Cr       0.04634000       3.02702000       0.05311000      -2.12433621      -0.48571316      -1.43752532
O        2.27368000      -0.00591000       3.19994000      -0.79955115       0.69983881      -0.63475048
O        4.10120000      -1.33180000       4.43500000       0.19557366      -1.04486096       0.49745173
O        4.10787000       1.43245000       4.34247000       0.14485109       0.36066854       1.63616464
O        1.84599000       3.11405000       3.10413000       1.65661065      -1.41465926      -0.51294630
O        2.12033000      -0.01080000       5.82265000       0.64272246       0.02131064      -0.29804251
O        0.12667000       1.56441000       4.52009000      -0.25222884       0.90923879      -0.05644528
O        4.15518000       1.26304000       7.27363000       0.59898340       1.48587771       2.23684421
O        1.94648000       3.10938000       5.83086000       1.18180340      -0.43128298       0.74209626
Zn       1.25838000      -0.06770000       1.52041000      -1.12435441       0.28510557       0.56613236
Zn       3.24109000       3.01291000       7.52251000      -0.75863862      -0.45497702       0.06200210
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.6947925 magmom=12.0012045 free_energy=-97.6947925 stress="0.0038417458350669255 0.0029144853690777316 0.00501199157180961 0.0029144853690777316 0.017107790997670264 -0.010170402244331639 0.00501199157180961 -0.010170402244331639 0.020121082370995486" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.97581000       4.48710000       4.47225000       1.90141617       0.80510728      -0.39149075
Cr       2.11846000       1.53197000       4.52498000       0.68327836       1.03627256      -0.12735175
Cr       4.16087000      -0.13259000       5.95669000       1.68977859       1.71870340       0.13236250
Cr       4.20179000       0.01566000       2.97773000       0.41424542       1.49319460       1.40729674
O        2.23374000       0.12970000       3.12414000      -0.88479303      -0.75344672      -0.42468176
O        4.03098000      -1.31407000       4.38292000       0.67218059      -1.27360574       0.88641901
O        4.14951000       1.42486000       4.53257000      -0.07618672      -0.62836966      -0.25242806
O        1.92734000       3.03425000       3.17765000       0.21245385      -0.67828717      -0.67118631
O        2.27754000       0.01137000       5.74062000      -1.67293398      -0.34854583       1.38470739
O        0.11529000       1.64991000       4.66332000      -0.32732401      -0.62035874      -1.95571156
O        0.04623000       4.40173000       4.48363000      -0.43972822      -0.86775034      -0.09560382
O        2.02393000       3.06394000       5.89169000      -0.19889238      -0.17897712       0.02296204
Zn       1.21960000      -0.06151000       1.42876000      -0.90319908       0.36009771       0.28301293
Zn       3.26644000       3.03253000       7.59893000      -1.07029555      -0.06403423      -0.19830659
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.2890845 magmom=12.0049525 free_energy=-97.2890845 stress="0.021820490510305667 -0.0034948980576211893 0.015542321537288533 -0.0034948980576211893 0.009923349581809102 0.03192527967638161 0.015542321537288533 0.03192527967638161 0.0022294145312246965" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.06803000       4.52541000       4.49409000       0.65838894      -1.17774764       0.27673135
Cr       2.17271000       1.52246000       4.43806000      -1.16440874      -0.44554828       2.69775118
Cr       0.00015000       2.91222000       2.95618000       0.04737439      -0.10140761       0.89045850
Cr       4.12812000       0.05287000       2.97940000       1.73195243      -1.59242655       1.21927624
O        2.08890000       0.12071000       3.04096000       1.10635438      -1.17253985       0.93255606
O        4.06835000      -1.46196000       4.51091000       0.04876338       0.80978429      -0.71858029
O        4.14271000       1.28452000       4.66563000       0.22673657       1.15396341      -2.20898492
O        2.04454000       2.85160000       3.14520000      -0.66516314       2.32671273      -0.47546394
O        2.21599000      -0.02251000       5.83181000       0.45494536       0.19146869      -0.74712666
O        0.08524000       1.73325000       4.47423000      -0.10240322      -1.15992118       0.78995501
O        0.14861000       4.39571000       4.69486000      -0.88257385       0.75676425      -1.85005164
O        2.04398000       2.98490000       5.89747000      -0.39686179       0.27552873      -0.23782710
Zn       1.12164000      -0.03642000       1.35600000      -1.15004109       0.06007150       0.86159714
Zn       3.23544000       3.04359000       7.65918000       0.08693638       0.07529752      -1.43029092
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.44338996 magmom=11.9969676 free_energy=-97.44338996 stress="0.007846698926191198 -5.040318211588774e-05 0.009402941089277441 -5.040318211588774e-05 0.0065027858132131345 0.0004210428433683958 0.009402941089277441 0.0004210428433683958 0.00877609779562201" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.22341000      -1.50109000       4.54741000      -2.90589107      -1.02502223      -0.02507806
Cr       2.16383000       1.50527000       4.48528000      -1.58708964      -0.89376875      -0.07115991
Cr       0.11143000       2.98773000       2.99334000      -2.31742950       0.76091475       0.30518674
Cr       4.16223000       0.01723000       3.03909000       1.31249934      -1.58652342      -2.77290237
O        2.18995000      -0.12942000       3.17488000      -0.01920073       1.28532523      -0.90746871
O        4.13161000      -1.41519000       4.56111000       1.07406461       0.53416463      -0.58158509
O        4.13121000       1.27120000       4.41287000       0.40828667       1.67461530       1.53362131
O        2.00486000       3.02929000       3.13695000       1.02844950      -0.36871629       0.42798912
O        2.21784000      -0.03946000       5.79259000       0.49796569       0.96821968       1.07702859
O        0.06066000       1.63033000       4.35302000       0.74751060       0.14497913       1.46158171
O        0.12373000       4.41130000       4.60888000      -0.15908314      -0.48340533      -0.76873817
O        1.96220000       2.94690000       5.80325000       0.66424472       0.07952973       1.20410557
Zn       0.93408000      -0.00187000       1.31493000       1.03595949      -0.58178987       0.61183031
Zn       3.19487000       3.06019000       7.64643000       0.21971345      -0.50852257      -1.49441105
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.61207102 magmom=11.9989471 free_energy=-96.61207102 stress="-0.004671007355146147 -0.00785580236697959 -0.0003474158920893923 -0.00785580236697959 -0.019908370323162814 -0.02012627647375043 -0.0003474158920893923 -0.02012627647375043 -0.005754207932079695" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.25380000      -1.57044000       4.61400000      -0.65659982       2.22643248      -0.31384283
Cr       2.07735000       1.43583000       4.55472000       2.33386125      -0.26236609      -2.05261745
Cr       0.11584000       3.09472000       3.05360000      -1.02133285      -0.92711228      -2.24309608
Cr       0.03903000       2.91022000       5.97397000      -1.07935509       1.84884862      -0.24644501
O        2.36228000      -0.20281000       3.23538000      -1.39572165       1.38115316      -0.66700056
O        0.06214000       1.78026000       1.53231000      -0.23709551      -1.52490674       0.69972294
O        4.11677000       1.45476000       4.27211000      -0.52442769      -1.77826824       1.31460901
O        2.05850000       3.16402000       3.21553000       0.61660048      -2.10082160      -0.92006149
O        2.34043000       0.06356000       5.84645000      -0.72793458      -1.02525969       1.27626140
O        0.18084000       1.57704000       4.48535000      -1.14372954       0.21115256      -0.21939209
O        0.08403000       4.33572000       4.38746000       0.45527445       1.45873809       2.48253846
O        1.98541000       2.92010000       5.86183000       1.26466470       0.25173464       0.88535743
Zn       0.76928000       0.01837000       1.30651000       2.23920673       0.92737717       0.29596685
Zn       3.15932000       3.05301000       7.55033000      -0.12341086      -0.68670207      -0.29200059
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.03091739 magmom=12.0006267 free_energy=-97.03091739 stress="0.02287744652752332 0.0073035271443152 -0.010326493019064782 0.0073035271443152 0.009485032169806583 -0.014406257930835987 -0.010326493019064782 -0.014406257930835987 0.010210601208143657" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.22824000      -1.52524000       4.63587000       0.18371866       0.39669464      -1.02867924
Cr       2.11514000       1.35016000       4.51865000       0.33475470       1.77385308      -0.21696937
Cr       0.05486000       3.15026000       3.01262000       1.32038139      -1.15911838       0.79118354
Cr       0.08490000       2.91374000       5.91855000      -1.04655233       1.90853634       2.32816462
O        2.30789000      -0.02602000       3.19530000      -0.51070454      -1.23831611      -0.26792994
O        0.11471000       1.77857000       1.57914000      -1.50013343      -0.22180178      -0.15223238
O        4.04399000       1.32962000       4.43925000       1.76434408       0.54129390       0.29267503
O        2.18798000       2.96586000       3.22342000      -0.86219026       0.56094412       0.25718460
O        2.32841000       0.02034000       6.04067000      -0.84915920      -0.56303517      -0.94120472
O        0.17564000       1.62881000       4.55387000      -0.55098048      -0.72004624      -1.21318265
O        0.18115000       4.39805000       4.55185000       0.50579946      -0.11644541      -0.04407916
O        2.14379000       2.94150000       5.95445000      -1.46234753       0.09484951      -2.26574319
Zn       0.72942000       0.05836000       1.31621000       1.42882853      -1.26522254       0.47199902
Zn       3.12974000       3.01192000       7.45692000       1.24424094       0.00781403       1.98881384
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.6764414 magmom=11.9989638 free_energy=-96.6764414 stress="0.018739537557980575 0.001986377044005859 0.002817733969770332 0.001986377044005859 -0.009829482720910266 0.02569830324913951 0.002817733969770332 0.02569830324913951 0.00681152791666051" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.20762000      -1.44676000       4.58407000      -0.23641374      -1.25765510      -0.97072085
Cr       2.19071000       1.36479000       4.45171000      -1.82830247       1.45648817       1.56691037
Cr       0.05817000       3.09433000       3.02519000       0.53973220      -2.30782024       2.92399754
Cr       0.05792000       3.01783000       5.98680000      -0.25097625      -1.20501521       0.30067351
O        2.18124000      -0.02728000       3.16212000       0.75343049      -0.36747068      -0.68497861
O        4.10800000      -1.25767000       4.59137000       1.54349727      -0.38205747      -0.70144756
O        4.20148000       1.28028000       4.61062000      -0.20441979       1.56897021      -1.78123027
O        2.14267000       2.84958000       3.25741000      -0.23843230       1.61040854      -1.97912062
O        2.21069000      -0.12061000       6.00910000       0.71537175       1.58626703      -0.50391136
O        0.08466000       1.64379000       4.46090000       0.45793872       0.06425310       0.50364000
O        0.34427000       4.45046000       4.75864000      -3.04273894       0.23339885      -2.07740651
O        2.07495000       2.97717000       5.71471000       0.48673091      -1.04968655       2.47838417
Zn       0.77616000       0.05188000       1.35433000       1.12371695      -0.19199492       0.63457966
Zn       3.14996000       2.96562000       7.44194000       0.18086519       0.24191427       0.29063051
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.49079443 magmom=12.0030039 free_energy=-97.49079443 stress="0.021207084611579424 0.0034520983006469798 0.0015758547885559061 0.0034520983006469798 0.0005639544156803614 0.016430283389640137 0.0015758547885559061 0.016430283389640137 0.022984497153386498" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.14427000      -1.44482000       4.47911000      -0.87789052      -1.13062295       0.19456401
Cr       2.16826000       1.49075000       4.44651000      -0.00831873      -0.48782750       0.44296472
Cr       0.08954000       2.91672000       3.17146000      -2.38367593       2.68290230      -3.75020546
Cr       0.01622000       3.07508000       0.08219000       0.31906804      -1.13629039      -1.18368697
O        2.21897000      -0.07998000       3.09101000       0.07491014       1.28116613      -0.03068241
O        4.08311000      -1.31053000       4.49823000       1.06140369      -0.30361160       0.50832782
O        0.03014000       4.38878000       1.50212000      -1.58406014      -0.93160884       0.60794936
O        2.00092000       2.98263000       3.05222000       0.85650187       0.03010979       1.02286748
O        2.22926000      -0.00274000       5.80114000       0.08580526       0.38456765       0.81769500
O        0.10467000       1.66339000       4.48277000       0.20304245      -1.70509605       1.73044468
O        0.08746000       4.43101000       4.59808000       0.96669450      -1.29388220      -0.46481123
O        2.01656000       2.89819000       5.80404000       0.40830041       1.11007481       0.43131880
Zn       0.89915000       0.03686000       1.42483000       1.39533356       0.62319330      -0.06063155
Zn       3.18590000       2.93124000       7.45097000      -0.51711459       0.87692556      -0.26611424
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.39983391 magmom=12.0052324 free_energy=-97.39983391 stress="0.0024713632807991603 0.00678469129987195 -0.0008425361239673883 0.00678469129987195 0.01553026597503076 -0.0238490734941075 -0.0008425361239673883 -0.0238490734941075 0.01695740578615738" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.05512000       4.50947000       4.39841000       0.96112548       1.01731900       1.11836249
Cr       2.13964000       1.57839000       4.48343000       0.24077747      -0.67193095       0.11697726
Cr       0.00563000       2.86196000       3.12581000      -1.28438810       0.11694378      -2.90954039
Cr       0.00517000       3.05005000       0.09651000       0.54633558      -1.30325148      -1.25768261
O        2.27817000       0.04725000       3.08684000      -1.00396504      -0.22265555       0.11593430
O        4.21280000      -1.35072000       4.49627000      -1.16821037      -0.12340806       0.47921035
O        4.07210000       1.34743000       4.48038000       1.47282292       1.31318196       0.72800221
O        1.96147000       3.10727000       3.05924000       0.64854515      -1.04948979       0.45082209
O        2.27098000       0.12378000       5.73341000      -0.85442723      -1.97005498       1.49606960
O        0.17611000       1.54281000       4.66393000      -0.80595315       0.43751329      -0.96838309
O        0.00512000       4.22111000       4.39853000       0.77307488       1.87079460       1.84650938
O        2.00650000       2.98961000       5.91620000       0.12061346       0.90305089      -1.05629602
Zn       1.06118000       0.04351000       1.48015000       0.28809554      -0.53166305      -0.45681936
Zn       3.19977000       2.93736000       7.45271000       0.06555342       0.21365035       0.29683378
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.76368873 magmom=11.9984647 free_energy=-97.76368873 stress="0.014141583465802127 0.002339001182109872 0.0025202551751028522 0.002339001182109872 0.028932439306756364 -0.010724687270383618 0.0025202551751028522 -0.010724687270383618 0.01463802389544892" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.03310000       4.53036000       4.39487000       0.55935661       0.30852420       0.82972303
Cr       2.13338000       1.59283000       4.53700000       0.07805250      -0.64665441       0.00517259
Cr       4.11294000      -0.12667000       5.95092000       2.12153826       1.84289248       2.21386301
Cr       0.01899000       2.96965000       0.04460000      -0.38921704       1.12428850      -0.06831533
O        2.21616000       0.11100000       3.16617000       0.20411906      -0.40873912      -0.15289161
O        4.10152000      -1.36516000       4.54233000       0.17876330      -0.78863799      -1.20729363
O        4.10063000       1.44321000       4.55463000       0.52006746      -0.89481877      -0.07172232
O        2.01101000       3.01701000       3.18411000      -0.26226536      -0.49147789      -1.47051243
O        2.18592000      -0.05890000       5.87340000      -0.19870974       0.70847653      -0.72338913
O        0.13948000       1.55784000       4.63212000      -0.53843489       0.37206659      -0.83862314
O        0.10717000       4.25029000       4.49276000      -1.41004935       0.76248402      -0.34786738
O        1.99602000       3.17924000       5.80751000       0.45687402      -1.56591156       1.21959096
Zn       1.20030000       0.02670000       1.50382000      -1.16591404      -0.16682828       0.35226738
Zn       3.20812000       2.95691000       7.46588000      -0.15418080      -0.15566431       0.25999800
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.44991975 magmom=12.0007177 free_energy=-97.44991975 stress="0.03142808688274176 0.0056782324694373675 0.0033811309188216065 0.0056782324694373675 0.007543396641230031 0.021002998241977593 0.0033811309188216065 0.021002998241977593 0.0018423777576570164" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.03496000       4.55034000       4.45001000      -0.39983749      -2.13038492      -0.21297601
Cr       2.13240000       1.56606000       4.57473000      -0.27314750      -0.37738987      -1.01928693
Cr       4.10191000      -0.02719000       5.88510000       2.34198951      -0.87635638       2.31109849
Cr       0.01107000       2.95254000       5.97385000      -0.64385145       1.33632849       0.53166225
O        2.21127000       0.07937000       3.25653000       0.03940063      -0.08327021      -1.24500055
O        3.99998000      -1.41683000       4.41261000       1.37479283       0.03492853       0.30520081
O        4.20292000       1.35041000       4.60600000      -0.56986254       0.66695979      -1.30449470
O        1.98934000       2.84485000       3.11911000      -0.43718690       1.58634738      -0.22001262
O        2.13344000      -0.12562000       5.85003000       0.21801326       1.70772353       0.13459701
O        0.02737000       1.71622000       4.43026000       0.18382800      -0.93355853       0.63175914
O        0.03469000       4.41315000       4.56909000       0.37625938      -1.21532190      -0.84636281
O        2.01587000       3.07184000       5.84043000      -0.21464976      -0.46798414       0.32867227
Zn       1.27530000      -0.00128000       1.54799000      -1.45769836      -0.05196996       0.41890689
Zn       3.20695000       2.97402000       7.49405000      -0.53804961       0.80394819       0.18623676
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.0032563 magmom=12.0025554 free_energy=-97.0032563 stress="0.013268815949508083 -8.880121464321396e-05 -0.005797081563555917 -8.880121464321396e-05 0.012981413815422466 0.016150434910902428 -0.005797081563555917 0.016150434910902428 -0.005981547674322424" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.03498000       4.45435000       4.52403000       1.81047050       0.39646325      -0.40152695
Cr       2.11525000       1.50843000       4.52483000      -0.41640257       0.16736654      -1.98607521
Cr       0.01548000       3.06885000       2.95537000      -2.42130483      -0.92436965      -2.00476378
Cr       4.19327000       0.01824000       8.91614000       0.18610943      -1.46952920       1.04354901
O        2.24897000      -0.01865000       3.18960000      -0.64341194      -0.04593375       0.30090420
O        4.10792000      -1.42362000       4.29289000      -0.29898918      -0.31425663       1.43755455
O        4.16285000       1.28640000       4.41603000       0.15607678       1.71610881       0.27304429
O        1.86264000       2.94237000       3.04738000       2.46641469       0.55800355       1.00813108
O        2.18956000       0.10458000       5.74177000      -0.09065699      -2.12724092       1.86578914
O        4.17707000      -1.23193000       7.33317000       0.57546161      -1.70000060       1.34494032
O        0.03329000       4.35435000       4.47199000       0.31808407       0.95179160      -0.03625666
O        1.95150000       2.78511000       5.92490000       0.27995114       2.29590343      -0.51034599
Zn       1.27526000      -0.04167000       1.62988000      -1.79043730       0.42009186      -2.05102295
Zn       3.17402000       3.04149000       7.54561000      -0.13136541       0.07560171      -0.28392104
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.88511985 magmom=11.9989777 free_energy=-96.88511985 stress="0.008826805519692676 -0.007978345186198837 0.0024335282636025342 -0.007978345186198837 0.02583291519965737 -0.030533640264687606 0.0024335282636025342 -0.030533640264687606 0.018086917568133323" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.14599000       4.35893000       4.59853000       1.01688403       2.87617545       0.84474585
Cr       2.06943000       1.43167000       4.37329000      -0.11520739       0.50844646       1.87523268
Cr       0.09184000       3.10224000       2.94963000      -1.99455209      -1.31527892      -1.60018789
Cr       4.13228000       0.01463000       8.91438000       1.73247151      -1.31496531      -0.01194428
O        2.22105000      -0.15484000       3.18273000      -0.50015678       0.69542222       0.02742499
O        4.19599000      -1.40892000       4.43674000      -0.23155035       0.67025483       0.79111558
O        4.07420000       1.49848000       4.19474000       0.22374196      -0.76190682       1.61991775
O        2.06054000       3.17361000       3.17023000      -0.56930912      -2.62100312      -1.07417062
O        2.28952000       0.08837000       5.86547000       0.11149069      -0.86178868      -0.28931843
O        0.01192000       1.60263000       4.45704000       1.19666041       1.29738956      -0.86091613
O        0.15932000       4.34851000       4.37321000      -0.95696210       0.99625703       1.30017600
O        1.88735000       2.84813000       5.83640000       0.94676528       0.61597832       0.32394825
Zn       1.17103000      -0.06898000       1.62563000      -0.89752796       0.67821969      -1.66728664
Zn       3.11490000       3.13318000       7.59333000       0.03725192      -1.46320069      -1.27873712
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.5544228 magmom=11.9985584 free_energy=-96.5544228 stress="-0.0138951671438595 -0.003836120281752148 0.010322594073144023 -0.003836120281752148 0.01114415427625244 -0.02029215663736641 0.010322594073144023 -0.02029215663736641 0.0113079384412398" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.28842000      -1.57455000       4.66774000      -2.53674963       0.63210690      -1.90690946
Cr       2.04381000       1.39499000       4.33362000       2.11327185       1.16132491       2.26985381
Cr       0.03891000       3.08226000       2.88181000       1.48307272       2.16906617       3.01124848
Cr       4.17263000      -0.05061000       8.92128000       1.26472098       1.53979188      -0.19744215
O        2.17649000      -0.15173000       3.21459000       0.35519298      -0.01831808      -1.41648828
O        4.21398000      -1.29811000       4.65930000       0.97382831      -1.73284635      -2.42489625
O        4.01152000       1.48528000       4.28697000       0.96385363      -1.69687499       0.96231911
O        2.17547000       3.01490000       3.22644000      -1.35841034       0.14144964      -0.68470646
O        2.38711000      -0.09938000       5.93444000      -1.77161833       1.02893822       0.19931368
O        0.22375000       1.66414000       4.44422000      -2.97248869      -0.29818930      -0.28815418
O        0.15374000       4.44164000       4.47933000      -0.31562541      -0.75055714      -0.02152847
O        1.95991000       3.00756000       5.81818000       0.35025402      -1.61069638       1.91246993
Zn       1.03208000      -0.06001000       1.53839000       0.41789120       0.29736925      -0.22206562
Zn       3.07258000       3.15528000       7.57268000       1.03280670      -0.86256472      -1.19301413
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.34105252 magmom=11.999513 free_energy=-97.34105252 stress="0.03325790988848263 0.0007550864082612384 -0.004094467610396429 0.0007550864082612384 0.012173188016101153 0.01936916284204963 -0.004094467610396429 0.01936916284204963 0.005222293211232957" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.27403000      -1.49112000       4.63440000      -1.58416456      -1.50173597      -1.38278315
Cr       2.10479000       1.42077000       4.42374000      -0.51864990      -0.35343605       1.10252638
Cr       0.04492000       3.12684000       2.97753000       0.07549942      -2.46188806       2.24402056
Cr       0.04146000       2.96271000       5.91859000      -0.59878080      -0.26088734       1.09737300
O        2.23461000      -0.08706000       3.09548000      -0.02966354      -0.11453631       0.56081751
O        0.04519000       1.63589000       1.50940000      -1.16111376       0.32640301      -0.04818165
O        4.09183000       1.19814000       4.50787000       0.37598397       2.90927457      -1.85261711
O        2.00964000       2.87303000       3.18317000       0.92199382       1.66569961      -0.28386569
O        2.25329000      -0.08769000       5.94178000      -0.08836032       0.97634950      -0.57623860
O        0.05856000       1.71288000       4.39378000       0.67490434      -0.95134186       0.67735511
O        0.11592000       4.36137000       4.57577000       0.61725024       0.84226681      -0.60873854
O        2.04889000       2.94131000       5.99141000      -0.50410005       0.04476923      -2.42079764
Zn       0.93661000      -0.04102000       1.45364000       0.77035909      -0.59005178       0.35671160
Zn       3.08989000       3.12733000       7.50703000       1.04884206      -0.53088535       1.13441822
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.61457078 magmom=12.0044459 free_energy=-97.61457078 stress="0.01865360570863724 -0.006224101432100988 0.002104198592235506 -0.006224101432100988 -0.011189503265281951 0.011970111422811744 0.002104198592235506 0.011970111422811744 0.004962689273314854" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.16799000      -1.48930000       4.52295000       0.34575317       0.22354886      -1.03408811
Cr       2.14722000       1.43835000       4.53827000      -0.01837952       0.28135247      -2.47590259
Cr       0.05367000       3.07055000       3.14975000      -1.36265751      -0.82255175      -3.09416802
Cr       0.09545000       2.97705000       5.97215000      -1.79363817       0.04029772       0.99572611
O        2.30369000      -0.03085000       3.12464000      -0.71484979       0.29443535      -0.09706074
O        4.12947000      -1.37232000       4.34634000       0.46750896      -0.29940286       1.65985026
O        4.20969000       1.30407000       4.50402000      -0.58978407      -0.20758107       0.41819783
O        1.98172000       3.00147000       3.14731000       0.90883600      -0.21900904       0.02228498
O        2.15081000       0.05530000       5.81527000       0.87341821      -1.11703303       1.29979798
O        0.02337000       1.64473000       4.47794000       1.06670273      -0.09019750       0.16923404
O        0.18951000       4.36358000       4.55803000      -0.80387842       1.03820078       0.03496062
O        2.04800000       2.90685000       5.77010000       0.85283830       0.93087101       1.50643014
Zn       0.89596000      -0.04645000       1.40109000       1.06976079       0.66275244       0.47285047
Zn       3.14625000       3.07175000       7.48850000      -0.30163067      -0.71568338       0.12188703
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.81608929 magmom=11.9987731 free_energy=-97.81608929 stress="0.009504725310743969 -0.0012522893318703957 0.0023467204371779085 -0.0012522893318703957 0.00985227407832114 -0.009710755548430983 0.0023467204371779085 -0.009710755548430983 0.02735652772670892" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.08748000      -1.47263000       4.37037000       0.69462750       0.67199444       2.05435834
Cr       2.18608000       1.47078000       4.52631000      -0.12924963       1.15802593      -0.26996672
Cr       4.23621000      -0.03299000       6.15500000      -0.09803881       0.28292854      -1.99764878
Cr       0.04487000       2.98902000       0.09108000       0.45905424       0.50393724      -1.06126253
O        2.26498000       0.06443000       3.17003000      -0.30091941      -0.18677969      -1.38427625
O        4.03575000      -1.36647000       4.48219000       1.56471326      -0.06012734       0.62231977
O        4.16265000       1.35093000       4.52800000       0.25893150      -0.51269640       0.47335082
O        2.06481000       3.08326000       3.12964000      -0.60877718      -1.41326172      -0.71268137
O        2.24648000       0.01391000       5.84405000      -0.27730311      -0.31037808       0.81765921
O        0.21711000       1.61796000       4.59634000      -1.05319945       0.07899617      -0.22411953
O        0.14072000       4.45282000       4.50436000      -0.58682561      -1.25620678       0.24824787
O        2.11546000       3.03347000       5.74570000      -0.47261037      -0.00650102       1.41637946
Zn       0.91884000      -0.01955000       1.37802000       0.81709645       0.55491541       0.32551085
Zn       3.19040000       2.98813000       7.48324000      -0.26749938       0.49515329      -0.30787114
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.90364493 magmom=11.9989136 free_energy=-96.90364493 stress="0.0023405762581453346 0.008742715090303733 0.006860157967173354 0.008742715090303733 0.017657551784692728 -0.021585244598521108 0.006860157967173354 -0.021585244598521108 0.029360809113861214" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.04728000      -1.42855000       4.31689000       0.16806152      -0.88207633       2.53677749
Cr       2.20770000       1.57107000       4.47747000      -1.13419750      -0.05690833       1.50933045
Cr       4.17358000      -0.13089000       6.04875000       1.76494089       1.44407070       2.64202417
Cr       0.00804000       3.02443000       0.15301000       1.36402048      -0.47359867      -2.17436590
O        2.19691000       0.11674000       3.06336000       0.32041673      -0.63748509       0.74473299
O        4.17529000      -1.35565000       4.68900000      -0.90458400      -1.37973197      -3.05937835
O        4.10735000       1.25469000       4.63018000       0.92723837       1.65610671      -0.41330626
O        2.02542000       2.96311000       3.08638000       0.20978428       0.63356496       0.36427392
O        2.30162000      -0.10044000       5.98718000      -1.88464281       0.63326101      -1.81209288
O        0.27422000       1.66219000       4.66579000      -1.39827815      -0.80354093      -0.27955530
O        0.03768000       4.27050000       4.48787000       0.73023474       0.64839530       0.45521854
O        2.05854000       3.18672000       5.95604000      -0.52577503      -0.92424156      -1.42024858
Zn       0.99512000       0.04528000       1.37490000       0.18483271      -0.50151575       0.70728003
Zn       3.22533000       2.91995000       7.46459000       0.17794777       0.64369995       0.19930969
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.15856895 magmom=12.0054458 free_energy=-97.15856895 stress="0.015332630448529387 0.008618052354992896 0.0034809806407081487 0.008618052354992896 0.010270863865048356 0.019428801884811525 0.0034809806407081487 0.019428801884811525 0.004292177928901657" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.01271000       4.56394000       4.42756000       1.03536684      -1.22968457      -0.51854317
Cr       2.15576000       1.68410000       4.51584000       0.00662362      -3.57257205       1.26007825
Cr       4.18190000      -0.17418000       6.03640000      -0.16406853       0.75497446      -0.57026988
Cr       0.04110000       3.03859000       0.08683000      -2.43076035      -1.02998010       0.80695396
O        2.22299000       0.03718000       3.15153000      -0.16268271       0.78029128      -0.34552612
O        4.13599000      -1.42564000       4.42446000      -0.77367165       0.78088113       1.02955039
O        4.17800000       1.38959000       4.65617000      -0.46333253      -0.15697815      -0.50006317
O        1.96523000       2.93450000       3.15894000       0.24640821       1.08918536      -1.31708674
O        2.11485000      -0.09327000       5.74923000       0.89859973       1.57185018       1.21793135
O        0.06324000       1.59290000       4.63904000       0.37008595      -0.26011205      -0.89045325
O        0.09769000       4.13130000       4.52952000      -1.27942902       2.67464253      -1.06136891
O        1.88808000       3.13975000       5.91982000       3.02178085      -0.75766643      -0.06128697
Zn       1.10971000       0.09282000       1.41795000       0.16331454      -0.95721288       0.63664780
Zn       3.27166000       2.87925000       7.44698000      -0.46823496       0.31238129       0.31343645
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.39679001 magmom=11.9998558 free_energy=-96.39679001 stress="0.02871769062328837 0.016100639489496166 0.0019517192919958006 0.016100639489496166 -0.018407990740292795 0.022696337387474133 0.0019517192919958006 0.022696337387474133 0.005726127226484618" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.02288000       4.49991000       4.54005000       0.24098433       0.56671885      -1.91572557
Cr       2.09661000       1.61842000       4.59335000       0.83181046      -1.11503817      -4.13871812
Cr       4.19833000      -0.14774000       6.01367000      -0.53355185       2.34993501      -1.94081235
Cr       4.21543000       0.01106000       3.01387000      -0.73111369       0.88442326      -0.09988652
O        2.24991000       0.05007000       3.23936000      -0.93319161       0.47850491      -1.45442157
O        3.95110000      -1.37873000       4.26053000       1.92742819      -0.76808395       2.63227182
O        4.14086000       1.49165000       4.55014000       0.10955617      -1.08893418      -0.29897490
O        1.91036000       3.04709000       3.13032000       0.29197519      -0.64689914       0.00216383
O        2.06709000       0.14469000       5.66232000       0.66816749      -2.42114782       3.69224434
O        4.14809000      -1.44092000       7.43342000       1.19656654       1.14636649       0.75021290
O        0.03678000       4.35069000       4.45246000       0.86437947      -2.44194931       0.45463388
O        2.05714000       2.95796000       5.83628000      -1.08216196       1.87586948       1.72199566
Zn       1.24724000       0.10056000       1.50678000      -0.97652491      -0.44109993       0.10327721
Zn       3.29630000       2.85168000       7.44380000      -1.87432381       1.62133451       0.49173938
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.16206023 magmom=11.9987518 free_energy=-97.16206023 stress="0.0046922330424758124 0.0015840036030065133 -0.004505241124037753 0.0015840036030065133 0.02306207433082524 -0.010842265224995101 -0.004505241124037753 -0.010842265224995101 -0.013774795577144401" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.06340000       4.45298000       4.53269000       0.41780470       0.30449800       0.13814760
Cr       2.09090000       1.48270000       4.50847000      -0.86389231       2.05831781       0.70508414
Cr       4.19489000      -0.00161000       5.89882000       0.24071546       0.52848589       0.79021912
Cr       4.10462000       0.00548000       2.96733000       2.08667919      -0.72685525       0.04406139
O        2.17371000       0.12053000       3.15399000       0.17166448      -1.49689460       1.71217120
O        4.05080000      -1.35932000       4.53652000       0.13633655      -0.39484680      -1.12132076
O        4.05905000       1.35793000       4.39439000       0.55238882       0.49276144       0.59892421
O        1.91140000       3.04090000       3.12026000       1.49436113      -0.42662355      -0.29498256
O        2.20322000       0.11690000       6.03086000       0.42640865      -0.63681635      -3.37758689
O        0.01020000       1.72893000       4.37590000       0.21521986      -1.71748346       1.35212779
O        0.09416000       4.23785000       4.44881000      -0.51289744       1.76922543       0.40695717
O        2.04181000       3.01702000       5.88891000      -0.89464427      -0.41048515      -0.47149315
Zn       1.30945000       0.08396000       1.59275000      -3.18639885      -0.15292524      -0.69791737
Zn       3.24275000       2.89181000       7.46577000      -0.28374595       0.80964184       0.21560811
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.52802618 magmom=11.9997582 free_energy=-97.52802618 stress="0.0063714318368363505 0.0008820957200675688 -0.0022878191595192203 0.0008820957200675688 0.010316000798805314 -0.004528761215088129 -0.0022878191595192203 -0.004528761215088129 0.0037386593539288277" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.11669000       4.42583000       4.52528000       0.33176373       0.11960635       0.75575124
Cr       2.05748000       1.48348000       4.46289000       0.42047176       0.61203239       1.19056192
Cr       4.22529000       0.12684000       5.85913000       1.55088107      -1.82343398       2.14486108
Cr       4.12189000      -0.02504000       2.93693000       1.38184926      -0.40418215       0.72972267
O        2.15963000      -0.06619000       3.30621000      -0.19280139       0.03718974      -2.02683118
O        4.15729000      -1.37820000       4.60666000       0.05323364      -0.36514400      -1.22564806
O        4.06467000       1.31263000       4.37217000       0.62547139       1.62515048       0.29498657
O        2.08016000       2.97572000       3.12356000      -0.74959487       0.25249008      -0.13195057
O        2.32869000      -0.03981000       5.86250000      -1.87042842       0.49713067       0.61646057
O        0.13264000       1.64049000       4.52473000      -1.31171614      -0.51691783      -0.86248943
O        0.10138000       4.32842000       4.50389000      -0.58311386       0.64320786      -0.69901372
O        1.87314000       3.02188000       5.83916000       1.20142607      -0.89867879       0.69899470
Zn       1.23014000       0.06421000       1.61931000      -0.96190131      -0.16138801      -1.12458178
Zn       3.18192000       2.96862000       7.49079000       0.10445907       0.38293718      -0.36082402
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.66318586 magmom=12.0000374 free_energy=-97.66318586 stress="0.029534171373922974 -0.0023988555694196287 -0.001625681586028546 -0.0023988555694196287 0.025876808943385125 0.0009558868916931832 -0.001625681586028546 0.0009558868916931832 0.02288216735536577" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.17639000       4.41064000       4.55767000      -0.51829860       0.76080427      -0.57856937
Cr       2.04595000       1.51248000       4.48552000       1.28157199      -2.52904290      -0.21794308
Cr       0.07308000       3.13809000       2.93579000      -1.33197917      -1.26138980      -0.05193133
Cr       4.21854000      -0.06673000       8.94217000      -1.12702085       0.83927468       0.51159698
O        2.18885000      -0.20192000       3.16844000       0.65224097       1.47184107      -0.30504340
O        4.20461000      -1.38959000       4.44359000      -0.27145296       0.65274554       0.70759918
O        4.15083000       1.45348000       4.45443000      -0.50442463      -1.07040618      -0.12440528
O        2.06468000       2.95885000       3.16636000      -0.63620003       0.33448554      -0.35291310
O        2.20697000      -0.06216000       5.75109000       0.63970306       0.85172259       1.45305966
O        0.08055000       1.52398000       4.53635000       0.20901498       1.72251956      -0.80228066
O        0.05514000       4.44255000       4.44679000       0.62381230      -1.46695625       0.26845837
O        1.91823000       2.89085000       5.85689000       0.99967039       0.73376075       0.43344282
Zn       1.10365000       0.03567000       1.58069000       0.18663079      -0.27839270      -0.82367422
Zn       3.13044000       3.05230000       7.49520000      -0.20326824      -0.76096618      -0.11739658
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.42736654 magmom=12.0001455 free_energy=-97.42736654 stress="0.006204421192362964 -0.0011578939961523623 -0.0020237517499044513 -0.0011578939961523623 0.008071132827754717 0.013240860342480414 -0.0020237517499044513 0.013240860342480414 0.004412522638402989" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.20823000      -1.54066000       4.56803000      -1.14641783       0.41239992      -0.87483402
Cr       2.11373000       1.40813000       4.50556000       0.08058351       0.78739022      -1.08882869
Cr       0.07758000       3.06737000       3.01673000      -2.32434336      -0.75612731      -1.22739978
Cr       0.03761000       2.94262000       5.98040000       0.39532924       1.63578542      -1.10752088
O        2.35623000      -0.03901000       2.97445000      -1.63016325       0.03700834       1.48357917
O        4.16045000      -1.27632000       4.40819000       0.39267756      -1.71647331       1.64119338
O        4.12378000       1.35083000       4.54283000       0.25525768       0.28538235      -0.92083671
O        1.93314000       2.99774000       3.20236000       2.88925600      -0.19360757      -0.74863715
O        2.19117000       0.04971000       5.86224000       0.26890663      -1.17812933       0.02933781
O        0.07752000       1.72551000       4.41001000       0.15979769      -2.02245965       0.90561066
O        0.15683000       4.26919000       4.44527000       0.11424791       2.13892392       1.65920682
O        2.12168000       2.87339000       5.87209000      -0.80143062       0.78619938      -0.51556304
Zn       0.97011000      -0.00849000       1.48950000       0.53845474       0.22248156       0.00231846
Zn       3.07303000       3.10944000       7.49588000       0.80784410      -0.43877394       0.76237396
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.09552444 magmom=11.9998127 free_energy=-97.09552444 stress="0.0026059279456438814 -0.00027273003757963716 0.005746742400599134 -0.00027273003757963716 0.0002851623373282467 -0.003417264612977681 0.005746742400599134 -0.003417264612977681 -0.004063795848393397" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.18067000      -1.46873000       4.52088000       0.55277439      -0.72847519      -0.86286354
Cr       2.19819000       1.33465000       4.47806000      -1.48547154       3.86882874       0.51354746
Cr       4.21952000      -0.03533000       6.05446000       1.95711150       0.67134519       0.50157138
Cr       0.09980000       3.02756000       5.97437000       0.07774492      -1.58409359       0.52036029
O        2.33003000       0.14055000       3.07162000      -0.58609620      -2.33119145      -0.82425828
O        4.14358000      -1.36933000       4.62287000       0.57825359       0.08843663      -1.15525602
O        4.11665000       1.21298000       4.50170000       1.45612220       1.44472561       0.52876465
O        2.15921000       3.02570000       3.14509000      -1.31036579      -0.31027103       0.97138970
O        2.25992000      -0.01408000       5.93897000      -0.62834535      -0.19525715      -0.11863198
O        0.16420000       1.67118000       4.47109000      -0.04425625      -0.85597022       0.75643792
O        0.29115000       4.35882000       4.65382000      -1.89069646       0.95386176      -1.70325239
O        2.18118000       3.01526000       5.75681000      -0.48974449      -0.77029585       1.24119663
Zn       0.84944000      -0.04681000       1.38270000       0.74673503       0.03505113       0.62457057
Zn       3.04828000       3.14296000       7.52669000       1.06623446      -0.28669458      -0.99357638
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.83311297 magmom=11.998897 free_energy=-96.83311297 stress="0.027632417116343934 -0.01080407843634414 0.004712881733494335 -0.01080407843634414 0.001904003154456715 -0.012819967956931006 0.004712881733494335 -0.012819967956931006 0.024094339443503133" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.16055000      -1.44953000       4.43201000      -0.07403744      -0.25537688       1.54486051
Cr       2.21521000       1.46601000       4.46152000       0.40738578      -0.88094394       1.23617397
Cr       4.21547000      -0.11144000       6.10832000       1.28035192       1.04074913       0.27328957
Cr       0.16183000       3.05442000       5.98121000      -1.64721010      -0.82931716       0.81719892
O        2.21072000      -0.03995000       3.16076000       1.06933439       0.90955375      -0.90366130
O        4.19116000      -1.41213000       4.67684000      -0.03492413       0.59297767      -1.28313386
O        0.04699000       4.25416000       1.52275000      -1.25548697      -0.97960273       0.69563981
O        2.17206000       2.99307000       3.26582000      -1.15310541      -0.20162093      -1.45966114
O        2.28348000      -0.11794000       5.91408000      -0.27442358       1.07406115      -0.01821658
O        0.27363000       1.48965000       4.69494000      -0.86985472       1.67863493      -0.99423897
O        0.15045000       4.55659000       4.62660000      -0.15214964      -1.90165113      -0.71659598
O        2.09357000       3.05682000       5.80383000       0.47931636      -0.52894161       0.66457987
Zn       0.77294000      -0.07763000       1.30274000       1.89174688       1.05285074       0.36358665
Zn       3.07726000       3.15645000       7.51939000       0.33305665      -0.77137298      -0.21982147
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.71917917 magmom=11.9993059 free_energy=-96.71917917 stress="0.005134625023982874 -0.002521106878955152 -0.0032907105880545383 -0.002521106878955152 0.007964790638143359 0.0016223847772176905 -0.0032907105880545383 0.0016223847772176905 0.0004424814098498173" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.13719000      -1.45203000       4.41815000      -0.40486733      -0.16836420       1.39883993
Cr       2.24161000       1.57766000       4.53446000       0.07543027      -2.93910538       1.03773231
Cr       0.04197000       2.85910000       3.16997000      -2.20270504       0.96781067      -1.73332649
Cr       0.12609000       3.02979000       6.04790000      -2.16957000       0.10839220       0.60529861
O        2.29834000      -0.11980000       3.12019000      -0.16022800       1.79790895      -0.61542166
O        4.19967000      -1.30235000       4.48727000      -0.20875896      -1.75295445       0.53511955
O        4.23460000       1.16960000       4.65756000      -0.21371276       2.20007900      -0.93603763
O        1.91116000       2.95538000       3.22680000       2.76262598       0.51334337      -0.96568173
O        2.27976000      -0.04235000       5.83099000      -0.80913448       0.03241097       0.42345668
O        0.26064000       1.64994000       4.71614000      -0.89290074      -1.39938960      -1.14229732
O        4.22920000       1.35397000       7.44684000       1.20126496       0.41461057       1.22397448
O        2.03924000       2.99628000       5.97072000       1.00193159       0.62577923      -1.34365323
Zn       0.79012000      -0.06713000       1.23541000       1.40936398       0.14422022       0.66256382
Zn       3.14327000       3.13071000       7.48939000       0.61126052      -0.54474155       0.84943268
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.74556677 magmom=11.9985257 free_energy=-96.74556677 stress="-0.008310698500488318 -0.00048001828888002713 0.00961434018573341 -0.00048001828888002713 -0.0040741598430893795 0.015956197280693713 0.00961434018573341 0.015956197280693713 0.012468508290943101" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.09127000      -1.45971000       4.47655000      -0.03551141      -0.90022032      -1.35237765
Cr       2.25846000       1.53734000       4.67037000      -3.02423578       0.95622877      -3.24264050
Cr       0.01900000       2.89372000       3.11271000       0.19721749       0.14341065      -1.85043227
Cr       4.21031000       0.00269000       3.14588000       1.85948004       0.25721704      -2.54372272
O        2.36114000       0.10429000       3.04957000      -2.29099172      -0.52693019       1.24646303
O        4.11031000      -1.43246000       4.38218000      -0.42235684       0.18652491       1.89740843
O        4.10310000       1.36100000       4.64970000       1.93447780      -0.30051478      -0.26418595
O        2.01541000       3.01866000       3.02876000       0.03680125      -0.07863714       1.69758877
O        2.16802000       0.03374000       5.79067000       0.67000146      -1.33325088       1.06055108
O        0.10415000       1.66415000       4.55431000       0.84358000      -0.86300236       0.80285071
O        0.08659000       4.16573000       4.50482000       0.19452294       2.66378674       0.76627612
O        2.09823000       3.02826000       5.88465000      -0.31309827       0.58240567       0.35732570
Zn       0.89167000      -0.04133000       1.19625000       0.53052126      -0.05040193       1.42476074
Zn       3.24735000       3.06922000       7.49417000      -0.18040821      -0.73661619       0.00013449
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.17118565 magmom=11.9985137 free_energy=-97.17118565 stress="0.0022415961157932285 -0.001907512555309907 0.010975785597981933 -0.001907512555309907 0.01656346801312656 -0.005786649748621772 0.010975785597981933 -0.005786649748621772 0.02674547614394949" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.05634000       4.49238000       4.46835000       0.79437436       0.63826994      -0.10179061
Cr       2.14282000       1.53000000       4.64144000      -0.11472086       0.88658542      -1.84871052
Cr       4.23895000      -0.06118000       5.98353000       1.06103827       0.27584063       1.13645122
Cr       4.13531000      -0.00572000       3.09874000       1.16625099       0.44078692      -1.02229361
O        2.16119000       0.19059000       3.21228000       0.25135954      -1.42154262      -0.77846100
O        3.98181000      -1.46087000       4.57073000       2.00586210       1.07825357      -0.76048620
O        4.16123000       1.43232000       4.56980000      -0.37986436      -1.50718639       0.19332708
O        2.13090000       3.05495000       3.15478000      -1.31957867      -0.82751733      -0.32518186
O        2.22846000      -0.05659000       5.83298000       0.56730788       0.73055291       0.40988358
O        0.13045000       1.61466000       4.51464000      -0.09916551       0.98050841       0.51138282
O        0.18354000       4.38056000       4.66885000      -2.02368423      -0.73753044      -1.08366136
O        2.07721000       3.09719000       5.80718000      -0.57407557      -1.07664143       2.06637210
Zn       1.00443000      -0.01402000       1.23571000      -0.32174657       0.46597782       1.82547122
Zn       3.32777000       2.97907000       7.50302000      -1.01335735       0.07364258      -0.22230286
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.40404758 magmom=12.0054409 free_energy=-97.40404758 stress="0.007763099528808204 0.009468703907578577 0.005691756303026439 0.009468703907578577 -0.015368189842706262 0.00011620111514736691 0.005691756303026439 0.00011620111514736691 -0.0014598227621322685" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.06861000       4.47718000       4.47906000       0.70972558       0.69978105       2.09490285
Cr       2.04630000       1.56061000       4.52378000       1.90965578      -1.51479577       1.60204749
Cr       0.03947000       2.98373000       2.95360000      -0.27188941       0.53229926       1.62216461
Cr       4.14188000       0.01522000       3.00350000       0.53288504      -0.08020863       1.36232328
O        2.06984000       0.01522000       3.25048000       0.30825136       0.02479026      -1.42246713
O        4.12890000      -1.30009000       4.57155000      -0.04394065      -1.86449278      -1.51748674
O        4.14136000       1.25231000       4.51287000      -0.13019908       2.28174828      -0.37815476
O        1.98041000       2.97903000       3.25691000       1.05406907       0.54593136      -1.78150532
O        2.35698000      -0.02211000       5.88636000      -1.95942264       0.24613485      -0.14556765
O        0.14264000       1.74706000       4.55900000      -1.55471033      -1.69987591      -0.52814703
O        0.06145000       4.37579000       4.62166000       0.80186612      -0.75445072      -0.97347276
O        1.96012000       3.00706000       5.98710000       0.38552153       0.07913722      -0.68330847
Zn       1.07921000       0.02262000       1.35231000      -0.27082042      -0.24888075       0.94071274
Zn       3.33488000       2.92451000       7.49538000      -1.47099195       1.75288227      -0.19204110
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.83185422 magmom=11.9989787 free_energy=-97.83185422 stress="0.03551352510161407 0.0016657310095234165 -0.0021718028679400887 0.0016657310095234165 0.024495811747897903 0.00614468675437559 -0.0021718028679400887 0.00614468675437559 0.023656845342727897" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.12024000      -1.49321000       4.58235000       0.36096116      -0.89645684      -0.86431072
Cr       2.05333000       1.51681000       4.48957000       0.00948121      -0.54312305       0.26096442
Cr       0.04566000       3.03730000       2.98479000      -1.12852216      -1.30438052      -1.72483819
Cr       4.18202000       0.02487000       2.98760000      -0.43888224      -1.08095228       0.19195182
O        2.11809000      -0.14790000       3.11719000       0.69312682       1.19638880       1.01685969
O        4.22155000      -1.36358000       4.37224000      -1.37082452       0.28814876       1.52990389
O        4.06982000       1.39015000       4.43174000       0.16918398       0.16822100       0.43801773
O        1.98957000       2.97353000       3.12805000       0.66252726       0.11745141       0.39653517
O        2.21027000       0.05805000       5.85843000       0.32032565      -0.55268725      -0.34944929
O        4.20804000      -1.36180000       7.50946000       1.18659809       0.30459294      -0.56252138
O        0.09936000       4.23236000       4.43231000      -0.07932610       2.27006031       1.13440314
O        1.90941000       2.92928000       5.98342000       1.02392655       0.61166617      -1.28515857
Zn       1.12449000       0.04157000       1.49926000      -0.67053261      -0.33257512      -0.37281680
Zn       3.26859000       2.95514000       7.48085000      -0.73804309      -0.24635435       0.19045909
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.52232412 magmom=11.9983638 free_energy=-97.52232412 stress="0.0036542789502674038 0.00033050701971646193 0.00029619794961372093 0.00033050701971646193 0.019712362856867872 0.00934231429648883 0.00029619794961372093 0.00934231429648883 0.021205389892055528" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.18249000      -1.51424000       4.62252000      -1.84012100      -0.53593262      -3.12635007
Cr       2.07679000       1.44425000       4.47305000      -0.42135714       1.37255943      -1.46297183
Cr       4.23089000       0.03923000       5.94265000       0.54658264       0.51310757       0.07125265
Cr       4.21461000      -0.02348000       2.99323000       0.89018486       0.75361710      -1.37267632
O        2.31517000      -0.07750000       3.18187000      -1.36007329       0.40976565      -0.67901510
O        4.06693000      -1.35809000       4.43773000       2.14467223      -0.04467404       0.81392028
O        4.01971000       1.51137000       4.43007000       1.54736740      -1.38922933       0.31464901
O        2.06230000       2.99393000       3.09099000      -0.93133557      -0.11429825       0.13564842
O        2.12837000       0.02368000       5.76546000       0.63090941      -0.00719233       2.30114256
O        0.03964000       1.61173000       4.34518000       0.14530457       0.45784546       0.69919647
O        0.16757000       4.39868000       4.39792000      -0.72482984      -0.53414003       0.66769864
O        1.99660000       2.95304000       5.71017000      -0.13865037      -0.49711253       2.53851677
Zn       1.13340000       0.04408000       1.63223000      -0.59543271      -0.18125723      -0.70925280
Zn       3.15759000       2.98040000       7.47301000       0.10677882      -0.20305884      -0.19175869
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.27954136 magmom=12.000553 free_energy=-97.27954136 stress="0.0062768278849172935 0.0002569155077262753 -0.010646597527732444 0.0002569155077262753 0.01730480892060212 -0.010907879951009206 -0.010646597527732444 -0.010907879951009206 0.002697575525625845" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.15287000       4.42681000       4.48637000      -0.05239068       1.65116626       0.81911522
Cr       2.09897000       1.45208000       4.39732000       1.16636248       1.01750589       1.96876424
Cr       4.19927000       0.06262000       5.90711000       0.24600318       0.69437658       2.49941194
Cr       0.05980000       2.95315000       5.92220000       0.31515972       1.06039522       0.60531145
O        2.35249000       0.06483000       3.17812000      -0.47819320      -1.97586631      -0.85609991
O        4.17579000      -1.31866000       4.64422000      -0.04236381      -1.49926823      -2.40997466
O        4.19560000       1.32722000       4.48894000      -0.23676458       1.05214725      -0.96686511
O        1.95354000       2.99849000       3.11659000       1.18423266       0.33947592      -0.73610523
O        2.21454000      -0.04290000       5.95754000      -0.27384055       0.30364871      -1.03911297
O        0.20073000       1.74519000       4.32118000      -1.83173465      -1.59440243       1.60497174
O        0.14088000       4.48768000       4.52969000      -0.11698554      -0.94424605      -0.35284470
O        2.06369000       2.93116000       5.76867000      -0.31057408       0.11230755       0.25606879
Zn       1.10454000       0.03342000       1.74105000      -0.59756057      -0.36616696      -1.57418350
Zn       3.02739000       2.99274000       7.45607000       1.02864962       0.14892661       0.18154268
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.60364183 magmom=11.9984036 free_energy=-96.60364183 stress="0.008186216669077987 0.0008131754096807753 -0.015638465344407052 0.0008131754096807753 0.013976076457050747 -0.005026715023452676 -0.015638465344407052 -0.005026715023452676 -0.008036740158878744" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.10050000       4.46738000       4.35762000       1.95724275       1.24982487       3.13545471
Cr       2.17712000       1.51683000       4.39761000       0.00002990      -1.54769258       1.16822589
Cr       4.18759000       0.09430000       5.99593000       1.00819857      -2.27079698      -0.01648918
Cr       0.16854000       2.99150000       5.88719000      -2.54850474      -1.23976505       3.26679653
O        2.32314000      -0.07525000       3.12997000       0.32708897       0.94785075       0.36634661
O        0.06096000       1.59693000       1.51181000      -1.54337247       0.89584303      -0.10700429
O        0.10571000       4.24289000       1.42585000      -1.35016369       1.58296252       0.47295817
O        1.98010000       3.04437000       3.09522000       0.17791759      -0.83750947       0.13351632
O        2.32273000      -0.04402000       5.96696000      -1.42436574       0.37042639      -1.57224092
O        0.11991000       1.63413000       4.57301000       0.36328622      -0.83929316      -1.81608819
O        0.11382000       4.35915000       4.59100000      -0.13352470       1.31793174      -1.81522652
O        2.04185000       2.91383000       5.83945000       1.33814015       0.42159730      -1.90374558
Zn       1.03131000      -0.00395000       1.77181000      -0.06286051      -0.30214848      -1.84959617
Zn       2.94168000       3.01702000       7.45413000       1.89088770       0.25076912       0.53709264
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.55359741 magmom=12.0005378 free_energy=-96.55359741 stress="0.021647050543455292 -0.006436252455644371 0.0035414641284472305 -0.006436252455644371 -0.021390771632210804 -9.587801245239592e-05 0.0035414641284472305 -9.587801245239592e-05 -0.022041986027961397" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.14912000      -1.41275000       4.39858000      -0.11786719      -1.75693991       0.07400016
Cr       2.26622000       1.50068000       4.46468000      -1.62168279      -0.53096066      -1.65635338
Cr       4.21466000      -0.01365000       6.10292000       0.39934886      -1.66686498      -2.14170887
Cr       0.15598000       2.98069000       6.00886000      -0.73230507       0.04462758      -2.05728734
O        2.38030000      -0.04281000       3.14094000      -0.89240117       1.48678008      -2.00277624
O        4.13723000      -1.34502000       4.32272000       1.11363700      -1.02220281       2.33181225
O        4.21227000       1.39259000       4.41313000       0.43088353      -1.06691013       0.64338647
O        2.04074000       2.97262000       3.15825000      -0.73346965       0.14582169      -0.89844459
O        2.27889000       0.03914000       5.65439000      -0.11597796      -0.54858941       2.82802645
O        0.10132000       1.43392000       4.58690000       0.66968874       2.06992318      -1.00922374
O        0.11435000       4.32285000       4.38254000      -0.24412198       1.06999101       1.44917419
O        2.14743000       3.00622000       5.58397000      -0.17344773       0.71248908       3.36394861
Zn       0.93829000      -0.05315000       1.69834000       1.02322195       1.53695030      -0.41330273
Zn       2.94671000       3.05678000       7.47787000       0.99449347      -0.47411503      -0.51125124
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.84273737 magmom=11.9982416 free_energy=-96.84273737 stress="0.00493657365069448 -0.0011090579259062923 -0.005189319031411496 -0.0011090579259062923 0.014490269455066561 0.011426036444633159 -0.005189319031411496 0.011426036444633159 0.009881187164056265" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.18447000      -1.39413000       4.45803000      -2.29916452      -1.29553389      -1.19958898
Cr       2.25203000       1.47365000       4.46363000      -1.59039865       1.17995657      -0.07224792
Cr       0.02414000       2.82225000       3.10247000      -0.85991593       3.72384397      -2.45381394
Cr       0.08795000       2.96326000       6.03919000       0.37784045       1.35124648      -2.13366959
O        2.32283000       0.21457000       2.90186000       0.30164455      -1.59204724       1.59060502
O        4.12477000      -1.37668000       4.48473000       0.69479266      -0.01206248      -0.25640331
O        4.13629000       1.32113000       4.51290000       1.44739169      -0.53703423      -0.16549791
O        1.97207000       2.92615000       3.12823000       1.18025467       0.98715291      -0.15428651
O        2.22141000       0.01630000       5.76192000       0.01858762      -0.21758945       1.16552544
O        0.20998000       1.60540000       4.42884000      -0.37536008      -1.55622371       2.72910136
O        0.11821000       4.39398000       4.34812000       0.44111084      -0.30686482       1.24184542
O        2.20111000       3.15128000       5.78619000      -1.49616673      -1.02553785      -0.30257629
Zn       0.89764000      -0.03713000       1.59930000       0.80428175      -0.05331604      -0.63096507
Zn       3.01141000       3.07428000       7.48119000       1.35510167      -0.64599021       0.64197227
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.41325588 magmom=11.9984831 free_energy=-97.41325588 stress="0.0004299711661352436 0.0012094998921107713 0.0018990130367030258 0.0012094998921107713 0.02463786744702947 -0.0215532498487947 0.0018990130367030258 -0.0215532498487947 0.027651322185614557" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.10485000      -1.45431000       4.46569000       0.84119630       0.40062367       0.65403185
Cr       2.16504000       1.51072000       4.45084000       1.13278336      -0.25127623       1.46634006
Cr       0.03439000       2.85930000       3.00328000      -0.44389491       1.79218505       1.46556741
Cr       0.04638000       3.01788000       5.95403000      -0.20413984       0.14641692       1.22436139
O        2.31680000       0.17268000       3.00821000      -0.94848271      -1.21926292       0.98753118
O        4.17256000      -1.38198000       4.58908000      -0.80865910      -0.56096595      -1.48902478
O        4.23957000       1.16071000       4.55683000      -0.80756423       2.09349851      -0.24574535
O        2.03858000       3.02882000       3.11739000       0.28986565      -0.26075524       0.47322022
O        2.22701000      -0.08050000       6.00904000       0.36177144       0.45239374      -1.79602139
O        0.24244000       1.65076000       4.61251000      -1.15586966      -1.16329727      -1.23714868
O        0.19639000       4.38320000       4.52332000      -1.30583796       0.30344815      -0.67958673
O        1.97682000       3.11026000       5.89683000       1.54516732      -0.81767064      -0.66310860
Zn       0.90966000      -0.02305000       1.49112000       0.86936369      -0.64375435       0.14666508
Zn       3.13145000       3.05663000       7.50503000       0.63430065      -0.27158344      -0.30708166
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.68838486 magmom=11.9978257 free_energy=-97.68838486 stress="0.016957007777603443 -0.006337774985712736 0.0022131413191071826 -0.006337774985712736 -0.001885382872764486 -0.0026630738862420435 0.0022131413191071826 -0.0026630738862420435 0.01541504253611438" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.07301000       4.50094000       4.51095000       1.27039837      -0.30337447       0.90300869
Cr       2.13506000       1.52320000       4.50845000       0.06383698      -1.00871988       0.50749594
Cr       0.01484000       2.99504000       2.95872000       0.62851584      -0.90426610       1.03909699
Cr       4.23685000       0.06295000       8.94262000      -0.69569778      -2.06787571       1.88060660
O        2.21372000      -0.04991000       3.30847000      -0.32962613       1.34800331      -2.58663161
O        4.07595000      -1.38256000       4.47543000       1.02946748       0.14554240       0.30974402
O        4.18154000       1.32032000       4.53117000      -0.29759074       0.44610616      -0.40236883
O        2.10258000       3.05307000       3.21417000      -0.88369992      -0.92444402      -1.17132154
O        2.30670000      -0.07945000       5.89377000      -0.92892296       0.86245569       0.50834905
O        0.13737000       1.54544000       4.63421000       0.24415690       1.53046983      -1.25122552
O        0.09851000       4.38291000       4.56225000      -0.43998739      -0.06251564      -1.18507475
O        1.97502000       2.95183000       5.82226000       0.73589720       0.63354886       1.18007374
Zn       0.96359000      -0.03793000       1.40563000       0.71142424       0.64063676       0.48658210
Zn       3.25941000       3.02547000       7.51944000      -1.10817210      -0.33556720      -0.21833489
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.79971979 magmom=11.998846 free_energy=-97.79971979 stress="0.033828498304348746 0.0019534915310630407 0.0041741318236566795 0.0019534915310630407 0.008299254406396592 0.007586643914408566 0.0041741318236566795 0.007586643914408566 0.020989908586487846" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.12390000       4.46019000       4.57893000      -0.39465650      -0.31235615      -1.13036767
Cr       2.10775000       1.48950000       4.57617000      -1.09129807       0.82596141      -1.89942595
Cr       0.02150000       3.07234000       2.97392000       0.14549795      -1.11108712      -0.67303716
Cr       4.15475000      -0.00067000       3.03349000       0.15873327       0.31679837      -1.38746039
O        2.08046000      -0.06106000       3.20509000       0.71021622       0.25450099      -0.53181334
O        4.11356000      -1.32872000       4.43060000       0.22398539      -0.43730512       0.77626219
O        4.04471000       1.47417000       4.44608000       1.03423953      -1.12854609       0.06830917
O        1.98443000       2.94018000       3.18323000       0.78338602       0.84327390      -0.32776236
O        2.26402000       0.04538000       5.82096000      -0.50637351      -1.03972517       1.06654570
O        0.09208000       1.72350000       4.42820000      -0.42591039      -0.86019975       1.08374428
O        4.22693000       1.29624000       7.42595000       1.16011071       0.69664690       1.63232094
O        2.09822000       2.92833000       5.91040000      -1.06975370       0.94750723       0.22481276
Zn       1.04886000      -0.02176000       1.35984000       0.11687779       0.50678320       1.00143386
Zn       3.31977000       2.99057000       7.52096000      -0.84505472       0.49774739       0.09643797
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.54782042 magmom=11.9990969 free_energy=-97.54782042 stress="0.02508879211452291 0.0021848901454148595 0.007781704512561566 0.0021848901454148595 0.019595541198400193 0.009973051755069027 0.007781704512561566 0.009973051755069027 0.009927342936796897" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.16384000       4.39859000       4.58953000      -0.82566695       1.16826680      -0.83070609
Cr       2.02096000       1.49709000       4.53671000       0.38094917       0.41649033      -1.09995492
Cr       0.03681000       3.08671000       2.96532000      -0.88229340      -0.12983663      -0.13637052
Cr       4.07813000      -0.06105000       3.04700000       1.68834026       1.39585587      -1.44219566
O        2.13203000       0.02641000       3.00864000      -0.08177100      -0.39814860       1.93081205
O        4.16064000      -1.30850000       4.53229000      -0.45320337      -1.01881438       0.02761171
O        4.01880000       1.35182000       4.38958000       0.37183538       0.78906058       1.06772608
O        1.97662000       2.97274000       3.12437000       1.04990036       0.30558455       0.42519218
O        2.17150000       0.02346000       5.83763000       0.90204619      -0.26747962      -0.99839464
O        0.02359000       1.78922000       4.43301000       0.07012097      -2.01189707       0.70664466
O        0.13861000       4.28204000       4.55585000      -0.30200541       1.20420526      -0.29805503
O        1.99046000       3.07686000       5.97936000       0.07723149      -1.35672196      -0.28096651
Zn       1.13947000       0.02554000       1.37173000      -1.40516121      -0.22028323       0.99941673
Zn       3.32801000       2.97426000       7.52604000      -0.59032250       0.12371810      -0.07076003
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.1789657 magmom=11.9993546 free_energy=-96.1789657 stress="-0.022640503511958374 -0.0005596006135405469 0.004252792227487233 -0.0005596006135405469 -0.007277029079464646 -0.014543877620911045 0.004252792227487233 -0.014543877620911045 0.014925245774750979" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.16665000       4.38688000       4.55637000       0.03898856       1.65041692       0.31724702
Cr       1.93045000       1.53600000       4.39907000       2.51453488      -0.98216688       1.94211607
Cr       0.00800000       3.07222000       2.93286000      -0.27970269      -0.70891437       1.20210959
Cr       4.09845000      -0.03907000       2.96749000       2.03624408       0.85820584       1.51003681
O        2.22411000       0.07324000       3.15552000      -1.64691257      -0.90652053      -1.09799140
O        4.10193000      -1.43209000       4.66808000       1.19054827       0.08495596      -1.08620492
O        4.07278000       1.27186000       4.52074000       0.24763054       1.86725163      -0.90427288
O        2.11704000       3.08808000       3.16789000      -1.50111296      -1.36319846      -0.89650181
O        2.24327000      -0.06391000       5.68583000      -0.37952138       1.53795582       2.55999914
O        4.23684000      -1.48008000       7.63317000       0.63447231       2.35867526      -1.30454131
O        0.27263000       4.49779000       4.71940000      -2.34535298      -1.58986050      -1.69031260
O        1.82930000       3.01074000       5.90141000       1.61741770      -1.34601798       0.27216465
Zn       1.19191000       0.07984000       1.44933000      -0.46578765      -0.62807051      -0.34294674
Zn       3.29188000       2.95374000       7.52819000      -1.66144612      -0.83271220      -0.48090163
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.80462511 magmom=11.9985351 free_energy=-96.80462511 stress="0.005317797132594384 0.01092606307116075 -1.2086495176999153e-06 0.01092606307116075 0.017145355495378354 -0.009537648048047213 -1.2086495176999153e-06 -0.009537648048047213 0.013573207234257005" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.15248000      -1.51415000       4.53846000      -0.46075674      -0.65390508       0.38966167
Cr       1.98295000       1.51288000       4.33304000       2.30069129      -1.41465139       2.57649662
Cr       4.18652000       0.02183000       5.93568000       1.08546660       0.50742554       1.06427608
Cr       0.02604000       3.05894000       5.94737000      -0.75425325      -1.27254476       2.40044797
O        2.12208000      -0.05455000       3.23389000       1.36554859      -0.14315067      -0.92873770
O        4.14443000      -1.48853000       4.62922000      -0.58025710       1.60246768      -0.70446747
O        4.19284000       1.45524000       4.58630000      -0.41601321      -0.92015366      -1.42775604
O        1.95991000       3.00870000       3.14810000       0.15906927       0.58499009      -0.93688108
O        2.29093000       0.06216000       5.89013000      -1.22836985      -0.90161974      -0.68611464
O        0.09939000       1.59700000       4.63926000      -1.77654213      -0.12446707      -1.48929429
O        0.06744000       4.37588000       4.56101000       0.74282253      -0.33152470      -0.70755404
O        1.95386000       2.70198000       5.80833000       0.59814072       3.16269063       1.25495700
Zn       1.22724000       0.11217000       1.54130000      -0.74486785      -0.96405447      -0.57701618
Zn       3.14836000       2.90171000       7.50355000      -0.29067887       0.86849760      -0.22801790
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.86843657 magmom=11.9994448 free_energy=-96.86843657 stress="0.02714020806787696 0.00499432724589661 -0.005688885489696443 0.00499432724589661 0.016403783452336843 0.0009496856902332351 -0.005688885489696443 0.0009496856902332351 -0.01675273727099938" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.11846000      -1.45614000       4.53461000      -0.37492569      -2.08723894      -0.13800682
Cr       2.13207000       1.44356000       4.41097000      -0.76854872       0.96198518       0.58229524
Cr       4.16611000      -0.00820000       5.97636000       0.30841978      -0.23736343      -0.60916506
Cr       0.14911000       3.09067000       6.02865000      -1.67535414      -2.14101263      -1.09763858
O        2.24696000      -0.15785000       3.18885000       0.27996002       1.96543173      -0.53510421
O        4.09918000      -1.27415000       4.48034000       0.68142354      -1.09953852      -0.02531677
O        4.20983000       1.44460000       4.41956000      -0.55004854      -0.02396263       0.41384076
O        1.84543000       2.94877000       3.05901000       2.13917064       0.10303769       0.53342523
O        2.20360000       0.06298000       5.94743000      -0.39545103      -0.47470441      -1.71377237
O        0.03534000       1.70703000       4.43252000       0.46990996      -1.68618384       0.93604687
O        0.00049000       4.18712000       4.38690000       0.79341117       3.23988042       2.24830203
O        2.12423000       2.86882000       5.81744000      -0.93859085       1.19980154      -1.04035892
Zn       1.21714000       0.10392000       1.60262000      -1.42130350      -0.15666070      -0.33089773
Zn       3.00142000       2.88594000       7.47334000       1.45192736       0.43652853       0.77635032
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.37645489 magmom=11.9993903 free_energy=-97.37645489 stress="0.02793043751796581 0.0032850704982650067 0.0005412689579548258 0.0032850704982650067 0.011744083633304257 0.02203921484160007 0.0005412689579548258 0.02203921484160007 -0.0039582847219636575" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.08867000       4.50055000       4.49202000       0.68805610       1.28273534      -2.66043638
Cr       2.19112000       1.45112000       4.48569000      -1.57145730       1.47477890      -1.21097749
Cr       4.18608000      -0.02760000       6.00746000       0.64196001       0.42888450      -0.07349473
Cr       0.14152000       3.01462000       6.02502000      -1.86319594       0.09050243      -1.92780971
O        2.37435000       0.03755000       3.13512000      -0.97559798      -0.49962457      -0.51817081
O        4.14498000      -1.27521000       4.43033000       0.62958252      -1.46297237       1.06560955
O        4.13181000       1.38030000       4.38669000       1.27663558       0.68641275       1.61581194
O        2.00774000       2.93882000       3.12781000      -0.64023698       0.47561069       0.16100953
O        2.14278000      -0.01766000       5.73165000       0.55326656       0.32543989       2.15646909
O        0.06736000       1.58819000       4.39039000       0.37163935       0.18718151       0.85349200
O        0.09835000       4.42339000       4.52008000      -0.28160334      -0.85167839      -0.66520657
O        2.06999000       3.13514000       5.72080000       0.38947147      -2.50287727       2.06258410
Zn       1.15139000       0.08884000       1.62292000      -0.62883027      -0.30528858      -0.76983841
Zn       2.96743000       2.89803000       7.47541000       1.41031022       0.67089518      -0.08904210
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.83780592 magmom=11.9991809 free_energy=-97.83780592 stress="0.011834625055589878 0.007799678205115899 -0.005558581934339508 0.007799678205115899 0.03196768173063583 -0.0063334831992075975 -0.005558581934339508 -0.0063334831992075975 0.028444998958506836" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.10489000      -1.47622000       4.36920000       1.14929497       1.15136989       2.34571837
Cr       2.16496000       1.52544000       4.49295000       0.67204514      -0.81382312       0.86853924
Cr       4.23755000      -0.03330000       6.02838000      -0.23258616       0.20871406      -0.41481381
Cr       0.03374000       2.95048000       5.93588000       0.66733159       0.96423909       1.35680108
O        2.33447000       0.13611000       3.06634000      -0.41854684      -1.09659510       0.47855909
O        4.23323000      -1.41759000       4.54448000      -1.35484778       1.57458633      -0.72419750
O        4.20924000       1.37992000       4.61223000      -0.22148863      -0.43162859      -0.76017781
O        2.02911000       3.00336000       3.21811000       0.01360236      -0.23805934      -1.71778759
O        2.23814000      -0.03017000       5.80744000       0.07313271       0.19062167       0.23335278
O        0.17108000       1.57157000       4.50008000      -0.85772876       0.24192431      -0.06330776
O        0.16756000       4.45354000       4.54046000      -0.97277928      -0.98136324      -0.53447264
O        2.01147000       3.01262000       5.83792000       0.13097866       0.07170102      -0.34624759
Zn       1.06918000       0.05399000       1.59766000       0.35244598      -1.07764732      -0.95168233
Zn       3.01498000       2.93937000       7.48039000       0.99914604       0.23596035       0.22971647
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.23412301 magmom=11.998648 free_energy=-97.23412301 stress="-0.002245039837245889 -0.0025098964732066073 0.002939709666745875 -0.0025098964732066073 0.0019344853618275943 -0.008717327077851217 0.002939709666745875 -0.008717327077851217 -0.0008515701716573195" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.17441000      -1.39426000       4.36513000      -1.80410978      -1.98491236       2.75607597
Cr       2.16622000       1.56090000       4.53723000       0.60312049      -1.32460356       0.12595933
Cr       0.04141000       2.96476000       3.02392000       0.00039802      -0.41374019       0.32672657
Cr       4.18793000      -0.04721000       8.91758000       1.49730169       1.40263510       2.10123812
O        2.23038000       0.02513000       3.13797000      -0.42154416       1.08126357      -0.79756490
O        4.08306000      -1.29059000       4.52793000       1.15487825      -1.53576328      -0.83981154
O        4.22665000       1.30741000       4.69449000      -0.78806963       1.27536948      -2.39915106
O        2.02225000       3.04346000       3.09529000       0.83393067      -0.35815693       0.72363679
O        2.35948000       0.00864000       5.93498000      -2.12940725      -0.14411170      -0.61275988
O        0.16173000       1.64292000       4.59018000      -0.56623633      -1.66992982      -1.42896052
O        0.11618000       4.25230000       4.45758000       0.06495338       1.89356794       0.71700223
O        1.95650000       2.84559000       5.91076000       0.58255767       1.71234811       0.07617661
Zn       0.99221000      -0.03149000       1.51650000       0.42437054       0.41832672      -0.33665712
Zn       3.12728000       2.99834000       7.49333000       0.54785644      -0.35229307      -0.41191059
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.51760265 magmom=11.9993095 free_energy=-97.51760265 stress="0.019546586439616584 -0.01315414347980979 0.008778131285536731 -0.01315414347980979 0.0017321800505453986 -0.0007935602189508619 0.008778131285536731 -0.0007935602189508619 0.0297812656797944" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.14851000      -1.39962000       4.53968000      -1.69014998      -2.07521483      -0.64967344
Cr       2.19056000       1.52387000       4.61204000      -2.79495654       0.33406206      -1.60903033
Cr       0.08021000       2.95805000       3.01350000      -0.30511826      -0.15907256      -0.41942801
Cr       4.18234000       0.03293000       3.01101000      -0.07978198      -1.23006809      -2.13934965
O        2.08274000       0.01802000       3.18121000       0.60980732       0.20432406      -0.40359326
O        4.06930000      -1.33376000       4.36541000       0.96691768      -0.53401177       1.61602511
O        4.05108000       1.34444000       4.37302000       1.40511333       0.10915022       1.79790576
O        2.10372000       3.01433000       3.12763000      -0.62939311       0.02828193       0.70111728
O        2.18587000       0.03373000       5.91192000       0.90030105      -0.27367811      -0.06169341
O        0.08214000       1.57452000       4.46222000       1.28648614       2.00226926       0.29909065
O        0.07230000       4.28309000       4.47157000       0.41346494       0.81019277       0.06844831
O        1.97241000       2.95906000       5.92676000       0.47479120       0.91199081      -0.02896611
Zn       0.92261000      -0.12001000       1.38796000       0.72753022       1.31366149       0.82400657
Zn       3.30302000       3.04786000       7.49088000      -1.28501200      -1.44188723       0.00514053
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.55715819 magmom=12.000028 free_energy=-96.55715819 stress="0.012226945428911855 -0.005162510788523422 0.007456692548687077 -0.005162510788523422 -0.03448767191622723 0.02578388416339073 0.007456692548687077 0.02578388416339073 0.00024044774776930763" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.03406000       4.48128000       4.67342000       2.29525315       2.09616362      -4.14328496
Cr       2.08702000       1.50105000       4.59741000       0.45444389       0.51627230      -1.43403747
Cr       0.10821000       2.95230000       2.98012000      -0.77455997       1.63947755      -1.81493148
Cr       4.18516000       0.04730000       3.00663000      -0.94309880      -1.14695876      -0.52377468
O        2.07489000       0.05299000       3.17441000       0.70815290      -0.59511842      -0.11975097
O        4.19963000      -1.40802000       4.44505000      -0.77358290       1.06600484       0.46826271
O        4.01481000       1.37223000       4.33864000       0.61995642      -0.66831447       2.09499404
O        2.05127000       2.99625000       3.32095000       0.33284182       0.51474189      -1.59511830
O        2.15382000       0.01252000       5.82620000       0.93543022       0.11002298       1.39683878
O        0.18438000       1.78591000       4.39383000      -1.55348679      -1.95523162       2.33063685
O        0.11821000       4.41669000       4.51739000      -0.75431232      -0.97594359      -0.17051285
O        2.03268000       3.18480000       5.93837000      -0.15371478      -2.72300125       2.17377530
Zn       0.89153000      -0.14510000       1.29486000       1.10836966       1.39628810       1.25867206
Zn       3.43151000       3.04794000       7.48525000      -1.50169251       0.72559684       0.07823095
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.54129277 magmom=12.0004472 free_energy=-96.54129277 stress="0.007351180273819659 -0.0035291490879305687 0.004761215100112389 -0.0035291490879305687 -0.022092021628880333 -0.004690952684259766 0.004761215100112389 -0.004690952684259766 0.004784712434620492" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.04897000       4.45497000       4.60242000       1.92549910       0.93749371       0.56245303
Cr       2.00638000       1.50001000       4.49498000       2.28185180      -0.21192996       1.69359321
Cr       0.09195000       3.01635000       2.89675000      -0.75919297      -0.53808969       4.33420449
Cr       4.13611000      -0.00793000       2.98417000       1.10504897       1.22620791       2.87618024
O        2.22535000      -0.00928000       3.18856000      -1.55972916      -0.07031261      -0.28323948
O        4.15634000      -1.28811000       4.60597000      -0.33995047      -2.38894113      -2.01423224
O        4.08726000       1.30121000       4.67587000      -0.39098470       2.80432934      -3.39867481
O        2.01302000       3.04661000       3.26548000       0.93278831      -0.59815869      -0.78928429
O        2.30758000      -0.00056000       5.89854000      -1.46704132       0.04166207      -0.16302564
O        0.07715000       1.75342000       4.62487000       0.18901544      -1.43049606      -1.81644066
O        0.10271000       4.33940000       4.55135000      -0.23040036       0.39906933      -0.08466904
O        2.02128000       3.03501000       6.13420000      -0.59862978      -0.07109433      -2.00019433
Zn       0.91780000      -0.09356000       1.27447000       0.59862398       0.56947028       1.08599714
Zn       3.47007000       3.06882000       7.48545000      -1.68689884      -0.66921018      -0.00266763
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.37628172 magmom=12.00363 free_energy=-97.37628172 stress="-0.005757711072699233 -0.010132649340429073 0.004999477183732976 -0.010132649340429073 0.013923417306427346 -0.0043732425183569375 0.004999477183732976 -0.0043732425183569375 0.04018907198124558" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.17529000      -1.51202000       4.52092000      -2.64133489      -1.55403843       0.85696809
Cr       2.05883000       1.48949000       4.46635000       0.06611073       0.47812690       1.23802552
Cr       0.01981000       3.07409000       2.99488000       0.04771241      -0.65190884       0.69505401
Cr       4.13871000      -0.02151000       3.09313000       1.45174699       0.26331370      -0.84657379
O        2.17594000      -0.06872000       3.20281000      -0.57870010       0.63463969      -0.66398490
O        4.03769000      -1.42124000       4.50699000       1.77463967       0.75845331       0.71272623
O        4.07604000       1.50837000       4.55712000      -0.32592556      -1.87135707      -0.15800055
O        2.06522000       3.00136000       3.10328000      -0.68139831      -0.10643288       0.57710928
O        2.26567000      -0.00957000       5.90746000       0.01879388      -0.02851202      -0.84883081
O        0.04296000       1.61206000       4.66189000       0.99658269       1.33991038      -1.38636615
O        0.08632000       4.25544000       4.57788000       0.27801262       1.03267665      -0.41152191
O        1.89724000       2.81872000       5.97643000       1.09701961       1.18728802      -0.41206672
Zn       0.98676000       0.00578000       1.31541000       0.50274772       0.38082442       0.93300957
Zn       3.39832000       3.03801000       7.47877000      -2.00600746      -1.86298384      -0.28554786
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.20126105 magmom=11.9991838 free_energy=-97.20126105 stress="0.002726974219495489 0.008748770196759572 0.0024111957444935403 0.008748770196759572 -0.0020480455259430535 -0.012224765469502475 0.0024111957444935403 -0.012224765469502475 0.012067465845523342" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.17814000       4.44356000       4.47566000      -1.38296458      -0.20207520      -0.20128976
Cr       2.11897000       1.49325000       4.48931000      -1.04674606      -0.79422237      -1.67575431
Cr       4.19349000       0.08076000       6.15073000       0.43563210      -1.09677914      -2.97538194
Cr       4.22733000      -0.01819000       3.14381000      -0.16064834       0.04331464      -2.79158501
O        2.06174000      -0.04187000       3.16175000       1.25168525      -0.08406178      -0.43535203
O        4.11884000      -1.41894000       4.47256000       0.04116500       0.89625211       0.80031500
O        4.02296000       1.45880000       4.33606000       1.64242774      -0.14334473       1.73645701
O        1.98614000       2.94364000       3.09235000       0.17307766       0.72576051      -0.19757019
O        2.22020000      -0.02818000       5.76694000       0.02446049       0.07902756       1.34221836
O        0.16841000       1.71424000       4.46980000      -1.88097306      -1.47627032       0.90357209
O        0.13695000       4.32576000       4.54891000      -0.31412745       0.84356139       0.64652527
O        1.94833000       2.87609000       5.75721000       1.31916368       1.60677993       2.47218865
Zn       1.07850000       0.10867000       1.40234000       0.22652451      -1.10699969       0.35107165
Zn       3.23451000       2.92504000       7.46033000      -0.32867693       0.70905709       0.02458521
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.68968912 magmom=11.9987912 free_energy=-97.68968912 stress="0.032649464978386986 0.00830596092667688 -0.008006347704409096 0.00830596092667688 0.024965804350601094 0.012907018347124792 -0.008006347704409096 0.012907018347124792 0.009840463601402217" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.10693000       4.42087000       4.44242000       1.31505993       2.31149217       0.59015401
Cr       2.11956000       1.46921000       4.44249000      -0.04402819       0.08684583       0.30101725
Cr       4.16466000       0.03051000       6.13302000       0.33410052       0.02443960      -2.46582908
Cr       0.06095000       2.99017000       0.04961000      -0.36155466       0.19750483      -0.41414768
O        2.20696000      -0.02361000       3.11122000       0.53565584       0.05326083       0.16340976
O        4.18140000      -1.24287000       4.55190000      -0.14250934      -1.41246583      -0.17936438
O        4.15396000       1.32496000       4.44246000      -0.17508450       1.14426071       0.90129377
O        1.92761000       2.99757000       3.12641000       0.67647269      -0.51496131      -0.11204897
O        2.22579000      -0.01217000       5.80492000      -0.62619476       0.37148565       0.38411831
O        0.03451000       1.61099000       4.44290000       0.69690063      -0.02512778       1.30560514
O        0.14760000       4.42661000       4.57264000      -0.57332683      -0.94306758      -0.10095380
O        2.13585000       3.11589000       5.88058000      -1.55486164      -1.55682801      -1.20750647
Zn       1.15447000       0.14324000       1.48431000      -0.80203811      -0.63168160      -0.26216553
Zn       3.09362000       2.86906000       7.45226000       0.72140843       0.89484249       1.09641767
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.63470654 magmom=11.9991545 free_energy=-97.63470654 stress="0.020806112888699567 0.008397364032987893 0.0017093462633554863 0.008397364032987893 0.021570300184971965 0.010819698505739175 0.0017093462633554863 0.010819698505739175 0.005774057322956538" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.10771000      -1.47554000       4.45004000       0.50891018      -0.08885159       0.50930250
Cr       2.11506000       1.45097000       4.41655000       0.31998656       1.14813440       1.78147361
Cr       4.16467000      -0.02080000       5.98312000       0.90351977       0.37154386       1.93278636
Cr       0.10170000       3.00717000       5.95057000      -0.47113387      -0.36044420       1.95553873
O        2.42898000       0.01116000       3.14074000      -2.14266856      -0.08290184      -0.59643714
O        4.17071000      -1.29272000       4.56035000      -0.03979769      -1.05720491      -0.82555858
O        4.22095000       1.38150000       4.66844000      -0.34870181       0.65473987      -1.54030492
O        1.97056000       2.97728000       3.18382000       0.07903218      -0.02333957      -0.87473497
O        2.18237000       0.06600000       5.86981000       0.11482428      -0.59327206      -0.60113987
O        0.05350000       1.55428000       4.62486000       0.35189272      -0.01770226      -1.32880132
O        0.09773000       4.31965000       4.55005000      -0.27122455       0.88813411      -0.99127442
O        2.01906000       3.06325000       5.77806000       0.89516214      -0.76419053       0.40081165
Zn       1.18071000       0.13435000       1.54660000      -0.75198433      -0.67950124       0.17255699
Zn       3.00608000       2.86975000       7.49128000       0.85218298       0.60485595       0.00578138
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.12597285 magmom=12.000141 free_energy=-97.12597285 stress="0.00542937944984898 0.006291244497730222 0.001732792791979305 0.006291244497730222 0.02080320099375651 -0.010048938950289295 0.001732792791979305 -0.010048938950289295 -0.0004467086903581411" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.14284000      -1.37570000       4.48698000      -1.36897960      -3.04689359      -1.06316433
Cr       2.13377000       1.49788000       4.48648000       0.67074744      -0.26599028      -0.86046321
Cr       4.23079000      -0.04759000       5.89597000       0.50851247       0.27436466       1.75153857
Cr       0.09092000       3.00422000       5.94720000      -1.26705762      -0.11931571       0.02659940
O        2.32408000       0.04806000       3.13714000       0.08246698      -0.18698640      -0.03830919
O        4.10551000      -1.47873000       4.43294000       0.46490373       1.57971766       0.23632413
O        4.17912000       1.48765000       4.63982000       0.20751604      -1.27938300      -1.42316173
O        1.99763000       2.94401000       3.13967000      -0.44041760       0.73255973      -0.05601545
O        2.20681000       0.03133000       5.79515000       0.24156028      -0.36596805       1.11791014
O        0.18599000       1.57360000       4.58748000      -1.65401804      -0.25309915      -1.22874544
O        0.02983000       4.27420000       4.37430000       0.46408404       0.89069890       0.94057729
O        1.99204000       2.89450000       5.69225000       1.03144204       2.56369552       2.66615141
Zn       1.16523000       0.07915000       1.62238000      -0.50546457      -0.58316508      -0.86112223
Zn       2.96481000       2.90673000       7.54377000       1.56470440       0.05976478      -1.20811936
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.8070559 magmom=11.9984925 free_energy=-96.8070559 stress="-0.0021573956049078307 -0.0011991341497922326 -0.009152861450866578 -0.0011991341497922326 0.029181036468161153 -0.0037753071674331107 -0.009152861450866578 -0.0037753071674331107 0.0017995891917086699" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.11116000      -1.43803000       4.47904000      -0.56524509      -0.72255567       0.27076806
Cr       2.18873000       1.58292000       4.57650000      -0.80835240      -1.19729665      -0.59643554
Cr       0.11578000       2.95170000       2.90646000      -3.27938100       0.34230892      -0.86159660
Cr       4.22235000      -0.01803000       8.93807000       0.17124155       0.12563419      -2.28474467
O        2.16313000       0.05861000       3.19907000       0.89208552       0.14322779      -0.26609295
O        4.07797000      -1.38016000       4.29185000       1.24800719      -0.81281936       1.09095188
O        4.12372000       1.32009000       4.27291000       0.89335067       1.40978078       1.88125518
O        1.94434000       3.03674000       3.11698000       2.48364247      -0.09860632       0.85910208
O        2.34554000      -0.09134000       5.82028000      -0.86869107       1.54947254       0.75429102
O        0.12625000       1.61877000       4.27477000       0.32850973      -0.26397381       2.25267291
O        0.06783000       4.36681000       4.30174000       0.25601889      -0.01868700       1.35236726
O        2.13957000       3.08617000       5.97352000      -2.25949225      -0.48225160      -3.17864662
Zn       1.09523000      -0.04471000       1.67712000      -0.81045328       0.04307184      -1.84956959
Zn       3.01122000       2.97180000       7.55669000       2.31875908      -0.01730564       0.57567759
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.92573604 magmom=11.9995576 free_energy=-96.92573604 stress="0.020392737926537594 -0.005820697830020414 0.002925483575999014 -0.005820697830020414 0.005191419286749339 0.00788285433455752 0.002925483575999014 0.00788285433455752 0.019043744125266916" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.06200000       4.47409000       4.48609000       2.24209182       3.81126571       0.87170747
Cr       2.21341000       1.59525000       4.62238000      -0.72369288      -1.27184015      -0.97524833
Cr       0.09826000       2.97523000       2.89576000      -0.43548853       0.43939678      -0.87573497
Cr       4.11327000      -0.04211000       8.82249000       1.04378737       0.69208240       0.84948215
O        2.17914000       0.06254000       3.25439000      -0.52887061      -0.20793907      -1.23592713
O        4.22512000      -1.32323000       4.34632000      -0.37344170      -0.80295778       0.74827197
O        4.17070000       1.33202000       4.22873000      -0.43258139       0.10360562       2.01701143
O        2.15200000       3.07778000       3.23713000      -0.63590527      -1.25675717      -1.58953358
O        2.37284000       0.03675000       5.93026000      -0.80001287       0.20980325      -0.38074194
O        0.10928000       1.67068000       4.30606000       0.37149479      -0.63693910       1.28593712
O        0.15478000       4.41866000       4.44582000      -1.63141748      -0.17320737      -0.77201429
O        1.93334000       3.20360000       5.83960000       0.66533727      -2.52136975       1.33640452
Zn       0.98592000      -0.17064000       1.64518000       0.96091268       1.67657077      -0.57174913
Zn       3.16510000       3.04116000       7.56346000       0.27778681      -0.06171415      -0.70786529
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.9578756 magmom=11.9993842 free_energy=-96.9578756 stress="0.012889989331942698 -0.010365677275772167 0.0008571972853493781 -0.010365677275772167 -0.010347291793411744 0.004172902308773972 0.0008571972853493781 0.004172902308773972 0.011546502445381333" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.11408000      -1.43784000       4.53894000       0.15182233      -0.97755850      -0.15542804
Cr       2.18761000       1.53706000       4.59389000      -1.59747462       0.24835787      -1.66632245
Cr       0.03925000       3.00261000       2.85898000       1.31796034      -0.73859190       2.75204514
Cr       4.08512000      -0.02756000       8.77931000       1.31539297       0.77138194       3.01059586
O        2.16511000       0.01310000       3.14424000      -0.12413188      -0.25624574       0.18945435
O        0.00103000       1.62640000       1.52643000      -1.35525816      -0.25435359      -0.89308961
O        4.08628000       1.32185000       4.54390000       0.75322876       0.19347001      -1.66861591
O        2.20993000       2.97970000       3.18939000      -1.18282773       0.83558811      -0.22633810
O        2.29004000       0.15037000       5.92007000      -0.61726755      -2.00574598       0.33694415
O        0.17655000       1.65080000       4.50455000      -0.55168827      -0.53263009      -1.73889433
O        0.06847000       4.39255000       4.45659000       0.43990606       0.06149275      -0.66072398
O        1.84414000       2.97339000       5.79708000       1.44467465       1.53152000       1.37817681
Zn       0.95016000      -0.18092000       1.58973000       0.92292778       1.78231859      -0.40150264
Zn       3.30211000       3.08822000       7.54367000      -0.91726467      -0.65900347      -0.25630127
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.76978109 magmom=11.9990611 free_energy=-97.76978109 stress="-0.0006005030016725607 -0.006398852340562128 -0.0011412362321745846 -0.006398852340562128 0.015259896095470475 -0.006922817756797467 -0.0011412362321745846 -0.006922817756797467 0.03462816818054521" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.15988000      -1.41946000       4.56734000      -2.51136834      -2.99123805      -0.93675443
Cr       2.08580000       1.50403000       4.49810000       0.79679522       0.20325576       0.46718879
Cr       0.04775000       2.97997000       2.96119000      -0.67089180       0.04595068      -0.12528275
Cr       4.15206000       0.02197000       8.90118000       1.21583601      -0.39408218       1.15435739
O        2.18319000      -0.07048000       3.10951000      -0.20510425       0.82702513      -0.01000352
O        4.01929000      -1.40105000       4.54696000       2.23857327      -0.02273190      -0.72469727
O        4.04718000       1.27106000       4.51987000       0.60873573       0.81751815      -0.94422873
O        2.01373000       3.01747000       3.13459000       0.83730672      -0.11853033      -0.04345782
O        2.15271000      -0.05445000       5.88176000       0.19792596       1.13663789       0.56157856
O        0.16315000       1.65631000       4.43810000      -0.67462913       0.31333028       0.44842355
O        0.07921000       4.32354000       4.38890000       0.12771760       0.68187821       1.09561234
O        2.01011000       2.95907000       5.93772000      -0.34611007       0.43473034      -0.69132909
Zn       0.97381000      -0.09038000       1.52651000      -0.01816056       0.27434377      -0.16719855
Zn       3.36398000       3.08803000       7.51241000      -1.59662635      -1.20808773      -0.08420849
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.69240449 magmom=11.9985296 free_energy=-97.69240449 stress="0.020805415044288733 -3.457017115400415e-05 0.004211259084925976 -3.457017115400415e-05 0.004002101951031041 -0.008324667490991266 0.004211259084925976 -0.008324667490991266 0.018919083150061654" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.09227000       4.44157000       4.53995000       0.82382280       1.04329342      -0.88735258
Cr       2.02866000       1.48912000       4.42879000       1.73932402      -0.49394707       0.95131228
Cr       0.02041000       2.96552000       3.05948000      -2.14072590       1.19032117      -2.43150644
Cr       0.04207000       3.04184000       0.08276000      -0.59615137      -1.38978924      -1.65019868
O        2.20851000      -0.01842000       3.14234000      -0.39921828       0.04400706      -0.28942580
O        4.08948000      -1.38625000       4.45344000       0.45055196       0.37735806       0.86530144
O        4.09255000       1.38743000       4.32984000      -0.42660326       0.66694602       2.48878489
O        1.93760000       3.02485000       3.11544000       1.21657383      -0.51755077      -0.22723539
O        2.09375000      -0.10271000       5.85519000       1.18401269       1.22235688      -0.33507922
O        0.07405000       1.71757000       4.46727000       0.07770673      -1.08662807       1.09996643
O        0.13603000       4.31821000       4.51701000      -0.79028094       0.49875048      -0.01463889
O        2.09285000       3.03676000       5.90539000      -0.55321632      -0.98230731      -0.19027858
Zn       0.99982000       0.01424000       1.46009000       0.29198410      -0.16184539       0.44821305
Zn       3.34198000       3.02829000       7.47930000      -0.87778009      -0.41096525       0.17213751
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.36966813 magmom=11.9986872 free_energy=-97.36966813 stress="0.01967416492088161 0.008030635869330994 0.0025358923275083656 0.008030635869330994 0.002382327210650558 0.008370482071635533 0.0025358923275083656 0.008370482071635533 0.016070043786523342" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.05259000       4.36418000       4.45706000       1.58079415       2.66956184      -0.38289885
Cr       2.07593000       1.45282000       4.41657000      -0.20013407       1.06728786       0.63729346
Cr       4.12882000       0.01462000       6.03370000       1.95296341       0.35294102       0.93202810
Cr       0.12444000       3.01095000       0.17116000      -2.02983080       0.93384750      -2.21127800
O        2.19565000       0.04563000       3.15609000       0.20058926      -1.50551229      -0.83231972
O        0.01786000       1.73769000       1.53471000      -1.19561560      -1.19013193       0.91044513
O        4.06561000       1.49838000       4.52701000       0.99193671      -0.84585234       0.23746427
O        2.02467000       2.93540000       3.11276000      -0.73664316       0.51032795      -0.36057673
O        2.26159000       0.06653000       5.76162000      -1.65652514      -1.32398367       1.18397602
O        0.04172000       1.66191000       4.64014000       0.12015366      -0.15263420      -1.00239286
O        0.10445000       4.35000000       4.64714000      -0.00273551      -0.40776142      -0.99049185
O        2.03303000       2.95784000       5.78988000       0.88578689      -0.01126097       1.23854396
Zn       1.04420000       0.10521000       1.41538000       0.64583554      -0.64660609       0.41415489
Zn       3.26700000       2.94702000       7.45507000      -0.55657534       0.54977673       0.22605217
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.33028145 magmom=11.9988653 free_energy=-97.33028145 stress="0.029289162212695796 0.0068877266006352154 0.0023331531189947573 0.0068877266006352154 0.014723170019932924 0.00690833643825943 0.0023331531189947573 0.00690833643825943 0.013645745778691619" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.10643000       4.44432000       4.34948000       0.48278401      -0.15619074       2.35728067
Cr       2.13089000       1.46024000       4.44322000      -0.83603771       0.22288989       0.54841615
Cr       4.09468000       0.07896000       6.06799000       1.79108729      -1.92234867       1.85450405
Cr       0.09167000       3.00005000       0.12430000      -0.55516184      -0.45637121      -0.33206203
O        2.24340000      -0.10998000       3.10193000       0.40596481       1.27985960      -0.19293251
O        4.16969000      -1.26600000       4.71799000      -0.43762214      -1.18468220      -2.09062602
O        4.15883000       1.43124000       4.77442000      -0.05955976       0.72309564      -2.75030149
O        1.98195000       2.93088000       3.12252000       0.14968915       0.18365555      -0.36813737
O        2.17010000       0.02743000       5.82099000      -0.36830275      -0.58576746      -0.41303513
O        0.08958000       1.61007000       4.63605000      -0.12240766      -0.12803455      -0.47940943
O        0.11432000       4.28057000       4.57927000      -0.12072322       0.99271278       0.35842322
O        2.05271000       2.88476000       5.84811000      -0.11021299       0.85935433      -0.19562592
Zn       1.12677000       0.16865000       1.39528000      -0.68555357      -0.57200396       1.18231057
Zn       3.15203000       2.88569000       7.44341000       0.46605639       0.74383100       0.52119524
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.6822194 magmom=11.9985412 free_energy=-96.6822194 stress="-0.022046645682772908 0.007459142041426548 -0.004482886666024181 0.007459142041426548 0.030321312762473684 -0.00839652091745215 -0.004482886666024181 -0.00839652091745215 0.011210634125363465" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.19006000      -1.45118000       4.35701000      -3.31234337      -2.09568234       1.59697439
Cr       2.14539000       1.50342000       4.51452000       0.39616653      -0.74732104      -0.25136593
Cr       4.19249000       0.04522000       6.18640000      -0.63062135      -1.59494934      -3.40761935
Cr       0.01388000       2.96295000       0.01443000       2.10846985       0.29889366       1.08129296
O        2.38800000      -0.07078000       3.03936000      -2.15509114       1.44775496      -0.22870810
O        3.98306000      -1.44527000       4.56906000       3.61357971       0.84919131      -0.01226677
O        4.22600000       1.33122000       4.58724000      -0.93045077      -0.01662118      -0.07933198
O        1.92655000       2.98298000       3.14921000       0.91053802      -0.41631368      -0.46629994
O        1.99283000      -0.15178000       5.76598000       1.98952867       1.95172017       0.39873631
O        0.15818000       1.57081000       4.51603000      -0.87619764      -0.02165583       0.23764660
O        0.14724000       4.33344000       4.54834000      -0.88402018       0.82332993       0.34447046
O        2.01644000       2.95037000       5.85236000      -0.01016003      -0.01301248      -0.32481113
Zn       1.19161000       0.21366000       1.44832000      -1.18589536      -1.13009279       0.58457797
Zn       3.02804000       2.85380000       7.46226000       0.96649705       0.66475865       0.52670449
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.64514112 magmom=11.9991878 free_energy=-96.64514112 stress="-0.00039682872146925793 0.008098555029170977 -0.006023888237228733 0.008098555029170977 0.00462791511481279 0.0017487340494339587 -0.006023888237228733 0.0017487340494339587 -0.010364636154600915" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.14102000      -1.46209000       4.46943000      -0.41805930       0.01152440      -0.95427842
Cr       2.17251000       1.51323000       4.57129000       0.11995095      -0.31651912      -2.60030853
Cr       0.04249000       2.91492000       3.12408000      -1.27300364       1.46886601      -3.27802281
Cr       0.01561000       2.94367000       5.94084000      -0.93519542       0.76884167      -0.14536090
O        2.27358000       0.21986000       3.02471000       0.17463596      -1.93159230       1.38046380
O        4.19661000      -1.44159000       4.32999000      -1.31476871       0.89930830       1.12065220
O        4.10875000       1.22190000       4.33522000       1.24657303       1.64378556       2.34781077
O        1.98060000       2.98741000       3.16606000       0.23630182       0.41517142       0.24129723
O        2.24646000      -0.00027000       5.71410000       0.20718190      -0.47739278       2.42040453
O        0.11150000       1.56107000       4.43563000      -0.35964205      -0.45264473       0.86096150
O        0.06893000       4.44723000       4.55253000       0.56709131      -1.15589165      -1.05290179
O        1.95472000       3.02704000       5.75735000       1.27828839       0.18783741       1.43149796
Zn       1.19708000       0.19949000       1.54534000      -0.53253905      -1.76336388      -1.40386179
Zn       2.94213000       2.85827000       7.51060000       1.00318480       0.70206972      -0.36835377
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.2208613 magmom=11.9993591 free_energy=-97.2208613 stress="0.020310150583617854 0.006014963859095653 -0.002511648951655955 0.006014963859095653 0.02371372260508272 0.001702572284844565 -0.002511648951655955 0.001702572284844565 -0.0019752315624352416" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.06014000       4.51412000       4.53049000       0.91526383       1.40414639      -0.41321512
Cr       2.20845000       1.50319000       4.51575000      -0.67688727       1.10682152       1.51579590
Cr       0.06998000       2.87016000       2.90683000       0.67724659       1.70391396       1.25679791
Cr       4.23263000      -0.00994000       8.89370000      -0.24353363       0.77497711      -0.08423105
O        2.17707000       0.13716000       3.23400000       0.44722268      -1.78584203      -1.09295343
O        4.22523000      -1.27723000       4.32878000      -0.52766866      -1.70191144       1.03578803
O        4.17394000       1.35504000       4.44574000       0.89024915       0.45531773      -0.08034200
O        2.03874000       3.03079000       3.23596000       0.25537002      -0.47455744      -0.70413127
O        2.46556000       0.12814000       5.99300000      -2.94378013      -0.95559521      -1.06422085
O        0.03578000       1.57072000       4.47207000       0.68592376       0.02113301      -0.03289539
O        0.09408000       4.31811000       4.39348000      -0.11011237       0.45329625       0.55756256
O        2.04315000       3.08237000       5.83110000      -0.47989938      -0.75756815       0.08169289
Zn       1.17086000       0.10798000       1.57029000      -0.61511989      -0.60636941      -0.64981985
Zn       2.92383000       2.89459000       7.53778000       1.72572531       0.36223768      -0.32582834
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.25153052 magmom=11.9990585 free_energy=-97.25153052 stress="0.03203198313702419 -0.005849398298747164 0.0006344951092173622 -0.005849398298747164 0.012463121082137315 0.013652976005278133 0.0006344951092173622 0.013652976005278133 0.006070531047409477" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.04334000       4.54553000       4.56043000       1.47001923      -1.17921797       0.83704799
Cr       2.20669000       1.53262000       4.52441000      -0.77591193      -0.64018834       1.02276583
Cr       0.09562000       2.94076000       2.81682000      -0.44847856       0.79450378       3.24671402
Cr       4.20162000       0.04565000       8.86558000       0.36684830      -1.42187383       1.45368757
O        2.22479000      -0.12537000       3.27821000      -0.01759049       2.67102493      -1.95823351
O        4.11683000      -1.35672000       4.46593000       0.37437252      -0.46238846      -0.77195513
O        0.05095000       4.46966000       1.54608000      -1.63491648      -1.76343131      -1.03786761
O        2.08592000       2.99632000       3.22991000      -0.10392827      -0.10422774      -0.83463183
O        2.27731000       0.04085000       5.98198000       0.31274618      -0.00538581      -1.49543996
O        0.11286000       1.63859000       4.49729000       0.16316970      -0.53601733      -0.57509377
O        0.12801000       4.26186000       4.37040000      -1.10841496       1.45074246       0.42620332
O        2.00395000       3.01156000       5.86415000      -0.21328495      -0.03792487       0.04245157
Zn       1.12331000       0.01114000       1.55758000       0.14456704       0.92718458       0.16718158
Zn       2.99365000       2.94206000       7.54081000       1.47080269       0.30719992      -0.52283009
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.51605546 magmom=11.9990158 free_energy=-97.51605546 stress="-0.005184738375380992 0.003090283396800394 0.00013036379840301814 0.003090283396800394 0.014112866088827154 -0.007897805126928987 0.00013036379840301814 -0.007897805126928987 0.015623418794802578" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.10937000      -1.47467000       4.58480000      -0.26507216      -1.62199855      -2.75542337
Cr       2.15302000       1.53271000       4.57764000      -0.37629457      -0.74278677      -2.33235545
Cr       0.09551000       3.05168000       2.93025000      -0.91047711      -1.75273916       0.69462133
Cr       4.19002000       0.01079000       8.90725000       0.12683675      -0.85978207       0.55961308
O        2.28456000       0.01014000       3.05903000      -1.14883494      -0.29050413       0.71685493
O        4.06651000      -1.46909000       4.49881000       0.84866284       0.85646309      -0.01542264
O        4.10683000       1.26402000       4.45413000       1.01979236       1.48461258      -0.01286213
O        2.05648000       2.94042000       3.13344000      -0.12504495       0.96608814       0.29081649
O        2.13485000      -0.03364000       5.70110000       0.60701998       1.18005408       3.29047853
O        0.21998000       1.67036000       4.43885000      -1.74369131      -0.29245751      -0.11395587
O        0.03872000       4.42103000       4.47676000       0.73623753      -0.67456491      -0.45104560
O        1.91149000       2.94813000       5.86349000       1.26714188       1.07446760       0.93298129
Zn       1.07637000      -0.04718000       1.54627000      -0.31942100       0.13461304      -0.54047013
Zn       3.14307000       3.00558000       7.51648000       0.28314468       0.53853459      -0.26383046
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.7577284 magmom=11.9989811 free_energy=-97.7577284 stress="0.012940597141935278 -0.007649581838162346 -0.002187624263453489 -0.007649581838162346 0.0223913204351259 -0.00249182177431009 -0.002187624263453489 -0.00249182177431009 0.032763713880551465" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.17378000       4.43603000       4.49366000      -1.02939022       1.62045353       0.69742180
Cr       2.07005000       1.49006000       4.51732000       0.54886742       0.00576359      -0.75208619
Cr       0.03670000       3.07336000       3.07484000      -1.92349236      -0.28174215      -2.60448013
Cr       4.18556000      -0.07225000       2.98978000       0.52393498       1.08105125      -0.03300168
O        2.21272000       0.12954000       2.99759000      -0.13704968      -1.20512840       1.34637825
O        4.12152000      -1.37971000       4.52167000       0.21573684      -0.13599894      -0.14464264
O        4.03825000       1.24750000       4.40320000       0.83238333       1.41560562       1.23910666
O        1.96782000       3.04711000       3.11890000       1.17281303      -0.31341475       0.00976920
O        2.14363000       0.02625000       5.84252000       0.54966439      -0.41786997      -0.03902094
O        0.07963000       1.67866000       4.39718000       0.38914698       0.03545858       1.21517474
O        0.10672000       4.40250000       4.51861000       0.25884578      -0.18240424       0.07293394
O        2.00261000       3.04248000       5.91422000       0.05344688      -0.67688123      -0.54093158
Zn       1.01501000      -0.09178000       1.50644000      -0.28464478       0.14567726      -0.56135414
Zn       3.30534000       3.09174000       7.47733000      -1.17026259      -1.09057014       0.09473272
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.14601977 magmom=11.9996526 free_energy=-97.14601977 stress="0.015663336378900182 -0.016529625096374394 0.0018949515244355763 -0.016529625096374394 -0.01662470882061694 -0.004361338618529416 0.0018949515244355763 -0.004361338618529416 0.01119604797443815" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.18457000       4.42934000       4.44659000      -0.44854632       0.98073208       1.79651214
Cr       2.02832000       1.45144000       4.41457000       1.25201712       2.10589612       1.97805364
Cr       4.13167000       0.06976000       6.07480000       2.26532541       0.29874521      -0.86521834
Cr       4.21478000      -0.07368000       3.07448000       1.16594689       2.94916123      -0.29948249
O        2.14572000       0.00526000       3.21050000       0.25188580      -0.75287171      -1.48491821
O        4.16485000      -1.27743000       4.52124000       0.06278321      -1.45519770       0.76350058
O        4.07913000       1.41746000       4.56500000      -0.99794761      -1.59832548      -0.49219483
O        2.01890000       3.08585000       3.12993000       0.16542504      -1.52965227      -1.05616038
O        2.26464000       0.04705000       5.97453000      -1.87950631      -0.18606763      -0.98676782
O        0.03795000       1.76488000       4.55609000       0.57968920      -1.08002425      -0.53904311
O        0.23357000       4.29066000       4.55616000      -1.64690297       1.54923264       0.33279727
O        2.09727000       3.03496000       5.82676000      -0.28246360      -0.89433204       0.60680875
Zn       0.94567000      -0.11895000       1.44041000       1.08311815       1.46228483       0.28822518
Zn       3.40084000       3.11815000       7.44055000      -1.57082402      -1.84958104      -0.04211237
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.03027723 magmom=11.9992065 free_energy=-97.03027723 stress="0.021930328300793542 0.0019855814700451284 0.0013516158592544608 0.0019855814700451284 -0.0010294842707019485 0.023408793377145257 0.0013516158592544608 0.023408793377145257 0.021712149539811834" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.15075000       4.45627000       4.51062000      -0.18772342      -1.15854278       0.21194861
Cr       2.06001000       1.51197000       4.40437000      -0.34828881      -1.14784386       0.76656180
Cr       4.08872000       0.06968000       6.02630000       1.95448985      -1.44001523       2.56108233
Cr       0.07967000       3.08226000       0.15080000      -0.64456054      -1.80479973      -1.24154639
O        2.16920000      -0.18982000       3.23034000       0.30860227       2.05202390      -1.74435485
O        4.16601000      -1.36420000       4.60930000      -0.26008969       0.31308687      -0.24025530
O        3.96882000       1.32437000       4.64125000       1.78072298       1.32012323      -1.40255896
O        2.10817000       2.87950000       3.05436000      -0.82496754       1.47811803       0.13546118
O        2.13119000       0.01862000       5.87098000      -0.02849093      -0.51522986       0.03234702
O        0.15835000       1.75458000       4.65095000      -1.37893958      -0.31773892      -1.15108525
O        0.10749000       4.40836000       4.62484000       0.56392691      -1.04792295      -0.48711936
O        2.10785000       2.89223000       5.79880000      -0.17295935       1.35405474       1.22621921
Zn       0.91637000      -0.07905000       1.38375000       0.50901915       0.33777685       0.98254398
Zn       3.41337000       3.04073000       7.39926000      -1.27074130       0.57690972       0.35075598
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.59945594 magmom=11.9976093 free_energy=-96.59945594 stress="0.018460228926091695 0.007185550713036594 0.004854523589363314 0.007185550713036594 -0.006623440987861406 -0.007233198412428114 0.004854523589363314 -0.007233198412428114 0.013580250958309328" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.09567000       4.44198000       4.58103000       0.94161635      -0.00776240      -3.41629462
Cr       2.09065000       1.54126000       4.45439000      -0.23747296      -2.41660268      -0.43040485
Cr       4.18607000      -0.00747000       6.09981000       0.02791816      -0.36273454      -0.85226130
Cr       0.16540000       3.17503000       0.14871000      -3.60681716      -4.17318571      -1.03431954
O        2.28896000      -0.06957000       2.98991000      -0.25753579       0.47895368       1.42392059
O        4.06400000      -1.38671000       4.68426000       0.45588224       0.44256277      -0.80566972
O        4.08494000       1.34726000       4.53345000       0.02993860       1.14536871       1.63672371
O        2.02265000       2.87524000       3.08363000      -0.34270456       1.40497520       0.28513749
O        1.94883000      -0.10040000       5.70361000       1.29679153       1.94826340       1.90922639
O        0.11370000       1.66743000       4.49941000       0.00989623      -0.10191346       0.64028527
O        0.08134000       4.30535000       4.60182000       0.42812363       0.57934692      -0.90624920
O        2.04473000       2.95093000       5.94482000       0.78890811       0.15943862      -0.59750679
Zn       0.92038000       0.00408000       1.36992000       0.81025399       0.35030634       1.04563865
Zn       3.34877000       2.96608000       7.36817000      -0.34479838       0.55298315       1.10177393
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.65563597 magmom=12.0030037 free_energy=-96.65563597 stress="-0.03387593002879998 -0.0004840641224765524 -0.0009601091852357157 -0.0004840641224765524 -0.0046787166175580736 -0.0071311572093063465 -0.0009601091852357157 -0.0071311572093063465 -0.0029184624774172712" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.09019000       4.46086000       4.49034000       0.35814382       1.87710834       0.69844793
Cr       2.11441000       1.43927000       4.48963000       0.68178852       1.72793960       0.09902104
Cr       0.05722000       2.87697000       3.13160000      -3.10005498       1.86803521      -2.68151742
Cr       0.05091000       3.05300000       0.08765000      -0.09370031      -0.16037174       0.23802300
O        2.38026000       0.19709000       3.00776000      -1.70363634      -0.99237034       0.36439398
O        4.00643000      -1.28510000       4.60134000       1.57296033      -0.74794337      -1.01387352
O        4.21849000       1.47271000       4.59169000      -1.09506017      -1.28587549      -0.23502997
O        1.88432000       3.09343000       3.22396000       3.09846676      -2.02903888      -1.62090201
O        2.05046000       0.02931000       5.76392000       0.87614769      -0.51919955       0.89914039
O        0.07912000       1.53628000       4.44208000       0.58928519      -0.32501965       1.69140453
O        0.18431000       4.20200000       4.48274000      -1.69601635       2.14491982       1.09885347
O        2.01669000       3.09387000       5.94240000       0.00674126      -1.10699645      -0.69222807
Zn       0.97106000       0.12421000       1.41369000       0.51214864      -0.06356401       0.36545397
Zn       3.24460000       2.91555000       7.38948000      -0.00721404      -0.38762350       0.78881267
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.44704822 magmom=11.9963563 free_energy=-97.44704822 stress="0.013463766509855191 0.015682878431626156 0.0021478461958093754 0.015682878431626156 0.023481592361031162 -0.0006912439899709713 0.0021478461958093754 -0.0006912439899709713 0.02387347168435227" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.10286000      -1.45633000       4.43293000      -0.67501495      -0.44476434       0.81796312
Cr       2.16288000       1.43703000       4.53516000      -0.02004905       2.88673474       0.81839226
Cr       0.03628000       2.88303000       3.03688000       0.34727668       1.60663185       0.50590103
Cr       4.17457000      -0.04900000       3.03066000       1.93535238       2.27340691      -1.84605079
O        2.22932000       0.21333000       3.11092000      -0.46695241      -2.40883713      -0.58418097
O        4.13645000      -1.29524000       4.42775000      -0.78008520      -0.81490339       1.38780090
O        4.14779000       1.34678000       4.59935000       0.67625013       0.03652007      -0.49359437
O        2.10177000       3.00810000       3.15598000      -0.81226630      -0.21801138      -0.11456191
O        2.30570000       0.09004000       5.93662000      -0.55021998      -1.41846582      -0.21692945
O        0.17015000       1.46621000       4.61836000      -0.75161591       1.07667538      -0.84028226
O        0.08628000       4.37174000       4.50878000       0.73902528      -1.39313437      -0.24529977
O        1.98092000       3.05854000       5.78085000       0.32906709      -0.29687250       0.85175626
Zn       1.03843000       0.21143000       1.46918000       0.44809237      -1.82272723       0.06196311
Zn       3.15479000       2.86580000       7.44343000      -0.41886013       0.93774721      -0.10287716
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.61288824 magmom=11.9984261 free_energy=-97.61288824 stress="0.016061994324414998 0.006982720110104855 0.0033026742690564674 0.006982720110104855 0.008273542490827988 0.005074843294080852 0.0033026742690564674 0.005074843294080852 0.005033467780832569" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.08305000      -1.43989000       4.44868000       0.46662045      -1.90986698       1.45722180
Cr       2.19330000       1.55371000       4.59028000      -0.44915568      -2.01239397      -1.16744508
Cr       0.03604000       2.96644000       2.98636000       1.00741004      -0.83822977       0.36513222
Cr       4.19016000      -0.02291000       8.92592000       0.04329522       0.07243433       1.59783555
O        2.10551000      -0.09427000       3.16409000       0.90385945       1.82627470      -0.72254533
O        4.09080000      -1.35199000       4.47107000       0.26898884      -0.06838352      -0.11128255
O        4.15326000       1.24784000       4.51236000       0.36505411       1.40445025      -0.38443490
O        2.10751000       2.89563000       3.13306000      -0.72401242       0.73219160       0.29862574
O        2.36942000      -0.06366000       5.96685000      -1.89484318       0.61007184      -0.57604117
O        0.16340000       1.62217000       4.59491000      -0.42785137      -0.95145092      -1.24696826
O        0.11710000       4.28842000       4.48884000      -0.55160622       0.92706525      -0.43223675
O        1.99259000       3.00145000       5.79165000       0.40069743       0.72332046       1.39386949
Zn       1.10073000       0.19170000       1.50750000      -0.16290612      -1.21681544      -0.18401115
Zn       3.08622000       2.86728000       7.47232000       0.75444944       0.70133218      -0.28771961
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.78655781 magmom=11.9976705 free_energy=-97.78655781 stress="0.02194252821667438 0.005936115972813976 -0.006471337545059751 0.005936115972813976 0.026123536092482223 0.00027309558404461275 -0.006471337545059751 0.00027309558404461275 0.009914299986519938" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.08807000       4.47260000       4.53724000       0.46956502       0.47644234      -0.44875494
Cr       2.19025000       1.56259000       4.57798000      -0.97169045      -2.10232319      -0.74198508
Cr       0.06684000       3.00345000       2.95004000      -1.90019265      -0.62880685      -0.66815100
Cr       4.21960000       0.00967000       8.91324000      -0.61586404      -0.90929650       0.99765384
O        2.21556000      -0.09995000       3.15838000       0.13564794       1.11119470      -0.14973211
O        4.06623000      -1.36555000       4.50990000       1.05156510      -0.10753085      -0.52456039
O        4.18433000       1.36681000       4.39211000      -0.17998043       0.24851338       0.73519943
O        1.96346000       2.93833000       3.21442000       1.72404596       0.49980712      -1.00752538
O        2.14741000      -0.07761000       5.82768000       0.83886356       1.39192935       0.47010801
O        0.08744000       1.66533000       4.38410000       0.15661557      -0.73957420       1.19828409
O        0.10242000       4.30019000       4.41237000      -0.61513706       1.01929951       0.65028028
O        2.02045000       3.01668000       5.95247000      -0.75412919      -0.31442062      -1.36958403
Zn       1.14720000       0.10147000       1.53212000      -0.64373347      -0.47511051      -0.18579138
Zn       3.06672000       2.91232000       7.49145000       1.30442412       0.52987631       1.04455866
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.06180993 magmom=11.9986236 free_energy=-97.06180993 stress="0.014393744310464977 -0.0025344481234362546 0.008264653408429015 -0.0025344481234362546 0.014947828285024993 0.005047580113834102 0.008264653408429015 0.005047580113834102 0.0101760297013067" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.13120000       4.40281000       4.63306000      -0.45391807       2.17436140      -2.11465153
Cr       2.12174000       1.45200000       4.48684000      -0.88886677       3.30460645      -1.62918883
Cr       0.01001000       3.00165000       2.88548000      -0.01069952       1.27124327       1.40249922
Cr       4.22198000       0.00196000       8.97304000       0.63096439       0.36929670      -1.15168426
O        2.38630000       0.16249000       3.11142000      -2.59910913      -1.67232737      -0.63893482
O        4.20459000      -1.34711000       4.46566000      -0.61314024      -0.27235009       0.20551024
O        4.13117000       1.50552000       4.39991000       0.24682604      -1.42437931       0.67291421
O        2.01878000       3.09616000       3.16971000      -0.42041276      -0.60655545      -0.12063470
O        2.05532000       0.12268000       5.71316000       1.33843725      -2.69210202       2.48597603
O        0.04218000       1.62127000       4.33013000       0.17325368       0.46750134       0.70167327
O        0.01665000       4.43912000       4.43714000       1.08840973      -1.35009985       0.03278203
O        1.90309000       2.96767000       5.85585000       1.32336057      -0.37491307       0.71172152
Zn       1.17016000      -0.04222000       1.55143000      -0.09199023       0.67881379      -0.12097878
Zn       3.11437000       3.00550000       7.56235000       0.27688506       0.12690421      -0.43700358
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.05062141 magmom=12.0002143 free_energy=-97.05062141 stress="0.0005142133952676387 -0.008621430671671428 -0.001989749381318647 -0.008621430671671428 0.012372299334952324 -0.011457102464043146 -0.001989749381318647 -0.011457102464043146 -0.008518385003761503" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.15920000       4.43973000       4.62134000      -0.22705761       0.67921885      -1.46714839
Cr       1.97960000       1.46660000       4.31680000       1.54361050       1.33336128       2.00476769
Cr       4.17423000       0.06208000       5.89932000       1.46059491      -0.16571092       2.14138614
Cr       0.00225000       3.00537000       5.98677000      -0.35570074       0.21920969      -0.61264290
O        2.22163000       0.17551000       2.97500000       1.15095297      -1.35021984       1.66007488
O        4.21389000      -1.30200000       4.45388000      -0.75758200      -0.91594768       0.34480240
O        4.05558000       1.34771000       4.53316000       0.26926893       1.12373804      -1.65925367
O        2.00052000       3.17598000       3.11922000      -0.29816545      -1.16404303      -0.11388597
O        2.25903000      -0.00825000       5.88203000      -1.33920061      -0.18804941      -0.75363045
O        0.06517000       1.70692000       4.43547000      -0.63251050      -0.39967094      -0.28110802
O        0.13154000       4.35062000       4.51126000      -0.32071108       1.07603651      -0.03850795
O        1.94847000       2.87541000       5.74575000       1.00192239       0.58461320       1.38133967
Zn       1.18069000      -0.19181000       1.56028000      -1.68070681       0.36341927      -1.68576919
Zn       3.20504000       3.12352000       7.63384000       0.18528511      -1.19595504      -0.92042425
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.68582999 magmom=11.9996091 free_energy=-96.68582999 stress="-0.017399152046096315 -0.013857295676249581 0.009900038369103133 -0.013857295676249581 -0.0069047141721967145 -0.003370272153455705 0.009900038369103133 -0.003370272153455705 0.00601748678318999" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.17181000      -1.48856000       4.52358000      -0.16183979      -1.15888991       0.15599835
Cr       1.92212000       1.57304000       4.25464000       3.27527065      -1.67191326       2.69881580
Cr       4.16812000       0.12569000       6.02060000      -0.47875988      -0.69126572      -1.23721958
Cr       0.01714000       3.01728000       5.97328000       0.32757705      -0.35533353       1.61554964
O        2.20806000      -0.05978000       3.12614000      -0.45902724       0.55707393      -0.60494343
O        4.07178000      -1.34888000       4.49939000       1.71672522      -0.17318982      -0.16950805
O        4.01710000       1.28680000       4.42641000      -0.13176854       1.10112676       0.31206843
O        1.90457000       3.05080000       3.09137000       0.97462283       0.65918488      -0.94604220
O        2.28622000      -0.23060000       5.94818000      -1.25776415       1.74794457       0.09573302
O        0.04291000       1.78063000       4.50170000      -0.10899206      -0.67394799      -0.59131231
O        0.20704000       4.39056000       4.57366000      -1.49909983       1.06101767      -0.36449765
O        2.13314000       2.91789000       5.82398000      -0.93564264       0.21974244      -0.09133094
Zn       1.11803000      -0.31866000       1.49636000      -0.35168378       1.11946141       0.05097971
Zn       3.30253000       3.18320000       7.65821000      -0.90961783      -1.74101144      -0.92429081
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.84176501 magmom=11.9991246 free_energy=-96.84176501 stress="0.0036293717524704004 -0.01649757576465068 0.010282381565257204 -0.01649757576465068 0.002246232595881354 0.008573117302848612 0.010282381565257204 0.008573117302848612 0.027186921906431554" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.17578000      -1.49695000       4.46465000      -0.53871721      -0.88262389       1.53232882
Cr       2.05397000       1.59490000       4.34807000      -0.75594616      -1.23954802       1.41355300
Cr       4.14502000       0.13775000       6.07345000      -0.68059115      -0.68229105      -1.64644483
Cr       0.04399000       3.00631000       0.04461000      -0.24840511      -0.27622237      -0.32682264
O        2.21730000      -0.09704000       3.22494000      -0.36355569       1.36358773      -2.25140403
O        4.15629000      -1.38932000       4.50983000       0.18557868       0.37233755       0.02506000
O        3.93139000       1.38157000       4.35841000       0.90419436      -0.68361650       1.62950857
O        1.93268000       3.00057000       3.00118000       0.04137650       0.88866436       0.72181957
O        2.13792000      -0.14971000       5.91421000       1.04355968       1.42763396      -0.76207075
O        0.06463000       1.79725000       4.47131000       0.41816636      -0.27376564       0.32154317
O        0.06471000       4.52599000       4.55553000       0.83140372      -1.80570385      -0.32588648
O        2.09318000       3.02998000       5.85677000      -0.63151713      -0.33115829      -0.44222131
Zn       1.03070000      -0.37287000       1.42839000       0.93811226       2.35634428       1.01652188
Zn       3.34559000       3.14953000       7.62789000      -1.14365911      -0.23363827      -0.90548497
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.55080105 magmom=11.9994483 free_energy=-96.55080105 stress="0.0008484020440401123 -0.012967515541217913 0.0035193031197675063 -0.012967515541217913 -0.013501940328650189 0.023578507849613482 0.0035193031197675063 0.023578507849613482 0.007502752058632461" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.14744000       4.45931000       4.47953000      -0.43323884       2.22941303      -1.43369450
Cr       2.15242000       1.54343000       4.52486000      -2.54626079       1.87404785      -3.38131203
Cr       4.09151000       0.09097000       6.03374000       2.59659652      -1.81800311       0.46029318
Cr       0.04693000       2.97530000       0.10265000      -1.94542680       0.58240838      -2.12867268
O        2.18343000       0.09983000       2.97501000       0.65773311      -0.85547864       1.44876341
O        0.00635000       1.67238000       1.50505000      -1.26883420      -0.90039309       0.50677412
O        4.02748000       1.31649000       4.58216000       1.14951150       0.50670473      -1.13331451
O        1.98069000       3.11867000       3.09518000       0.51882355      -0.57320828      -0.14375085
O        2.18016000       0.17014000       5.72549000      -1.13117945      -2.98008521       2.39651092
O        0.17922000       1.79235000       4.48730000      -1.16267651      -1.56342923       0.41291836
O        0.05853000       4.34182000       4.46662000       0.26262704       1.48669275       1.00607576
O        1.92091000       3.09404000       5.80186000       2.44796027      -0.47022689       1.63199845
Zn       0.98816000      -0.29739000       1.40633000       1.43026873       2.53577375       0.37702954
Zn       3.32895000       3.08335000       7.54445000      -0.57590415      -0.05421604      -0.01961916
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.85115426 magmom=12.0001161 free_energy=-97.85115426 stress="0.026157936201237072 -0.007545464378305326 0.0033258065127297607 -0.007545464378305326 0.017608386075383682 -0.007610823239894327 0.0033258065127297607 -0.007610823239894327 0.02664234380020233" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.09513000      -1.46375000       4.44923000      -0.03191542       0.75347686       1.02391540
Cr       2.10013000       1.56847000       4.53890000       1.22867773      -0.20226678      -0.38227308
Cr       4.17055000      -0.04351000       6.02613000       1.04996646       0.15651455       0.71508712
Cr       4.21046000      -0.02679000       3.04634000       1.28578148       0.74833346      -0.20876986
O        2.27449000       0.14456000       3.01962000      -0.87572525      -0.54963028       1.12789889
O        4.06818000      -1.34461000       4.52973000       0.57034519      -0.60170533      -0.12206389
O        0.04404000       4.26548000       1.61545000      -1.61820571       0.50047957      -0.86865533
O        2.08441000       3.11345000       3.20814000      -0.42777189      -1.68336879      -1.05355156
O        2.13896000       0.04671000       5.84682000       0.68055586      -0.10306894      -0.44691979
O        0.13416000       1.59525000       4.57580000      -0.06243953       0.79502918      -0.41249959
O        0.13415000       4.30783000       4.50506000      -0.74243495       0.43110918       0.11871633
O        2.07388000       3.06919000       5.92512000      -0.62013982      -0.40924622      -0.72503892
Zn       1.01872000      -0.09844000       1.40928000       0.10450094       0.87632611       0.73031710
Zn       3.27764000       3.01735000       7.46120000      -0.54119509      -0.71198255       0.50383720
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.71116787 magmom=11.9976167 free_energy=-97.71116787 stress="0.020631056171257295 0.0037255697046805892 -0.00022215545738164352 0.0037255697046805892 0.012691044380517278 -0.007100974288539562 -0.00022215545738164352 -0.007100974288539562 0.011986600441348796" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.05371000      -1.39290000       4.46634000       0.39210981      -2.43390004       0.93572330
Cr       2.10999000       1.58549000       4.51510000       1.86675636      -2.09782670       1.36600266
Cr       0.04358000       2.86051000       3.04676000      -0.89174493       1.46608778      -0.97075650
Cr       4.20097000       0.00691000       2.99370000       0.96622968      -0.18671896       1.34329998
O        2.24668000       0.07700000       3.25115000      -1.02087161       0.10499638      -1.96651070
O        4.00720000      -1.41118000       4.53195000       1.47946324       0.17469114      -0.35661984
O        4.21166000       1.28247000       4.49570000      -0.30658201       0.62009574       0.71110657
O        2.06706000       2.91132000       3.17271000      -0.46859554       1.27590300      -1.00062841
O        2.23846000      -0.12430000       5.90864000       0.10540995       1.43606475       0.29110756
O        0.11889000       1.59136000       4.58538000      -0.26397874      -0.07797794      -0.40604721
O        0.10920000       4.33125000       4.55234000      -0.42358294      -0.14735471      -0.81541173
O        2.08175000       2.98323000       5.86475000      -1.01794921       0.51587258      -0.08466582
Zn       1.04843000       0.09154000       1.44396000      -0.16802603      -0.82405378       0.42014494
Zn       3.21808000       2.94194000       7.42477000      -0.24863802       0.17412077       0.53325521
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.69176359 magmom=11.9997667 free_energy=-97.69176359 stress="-0.009604488481623461 0.012386963248839838 -0.0003203717139148508 0.012386963248839838 0.015825815793853833 0.0005993496082351522 -0.0003203717139148508 0.0005993496082351522 0.024505398387598295" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.04876000       4.54348000       4.52851000       0.53069834      -0.68099549      -0.95873474
Cr       2.20482000       1.49564000       4.54426000      -2.22298589      -0.21366410      -0.74000390
Cr       0.07732000       2.87302000       3.00753000      -1.28439368       1.30491527      -0.16906335
Cr       4.23691000       0.02898000       3.01819000      -1.49920245      -0.71784908      -0.51931962
O        2.09276000       0.00617000       3.18898000       1.04729261       0.00534470      -0.08171143
O        4.14766000      -1.35586000       4.47771000      -1.01568623       0.35588077      -0.25866252
O        4.07895000       1.35787000       4.49814000       1.96253087       0.31951830       0.05281813
O        1.96876000       2.90804000       3.06367000       1.63383358       0.50592981       0.55012335
O        2.35219000      -0.03346000       5.91035000      -1.56001123       0.14967491       0.08065186
O        0.11319000       1.63724000       4.51879000      -0.22417963      -1.07409281       0.32145822
O        0.06074000       4.28355000       4.46989000       0.17138030       0.65190680       0.12007961
O        1.90529000       2.99869000       5.76772000       1.81811519       0.34785816       1.52408052
Zn       1.06968000       0.19462000       1.49649000       0.66498073      -1.76421064      -0.08600224
Zn       3.15839000       2.89021000       7.42471000      -0.02237251       0.80978342       0.16428611
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.51926967 magmom=11.9971686 free_energy=-97.51926967 stress="0.03414509851771768 0.00934678294239656 -0.006001789031972374 0.00934678294239656 0.02783093345085466 0.025888844476640117 -0.006001789031972374 0.025888844476640117 0.0017164398820317627" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.07957000       4.42028000       4.54579000       0.46399279       1.45174338      -1.25720178
Cr       2.19992000       1.37819000       4.53274000      -1.82550723       3.15752746      -1.37399134
Cr       0.03492000       2.98066000       2.95530000       0.28343667       0.28671771       0.83498988
Cr       4.20658000       0.01666000       3.00801000       0.26556998       0.62393418      -2.14878567
O        2.17534000      -0.06529000       3.13161000       0.63619258       0.44431081       0.70921498
O        4.11457000      -1.20057000       4.40402000       0.13948840      -2.42284320       1.53191862
O        4.20609000       1.46498000       4.50642000      -0.45418634      -0.67754923      -0.18109997
O        2.06516000       3.01907000       3.10646000      -0.40966200      -0.82101334       0.78855130
O        2.21403000       0.09730000       5.87942000       0.34664364      -1.71491362       0.63427132
O        0.08633000       1.55312000       4.45915000       0.49787100       0.54576713       0.12155665
O        0.09703000       4.29731000       4.40123000      -0.15994894       0.30143461       0.98317916
O        1.97775000       3.07253000       5.91850000      -0.26307459      -1.17561270      -0.86059030
Zn       1.12248000       0.21517000       1.55090000      -0.65234263      -0.65768169      -0.45762529
Zn       3.08977000       2.87850000       7.43698000       1.13152667       0.65817850       0.67561246
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.59304717 magmom=11.9997605 free_energy=-96.59304717 stress="-0.0035286568825209016 0.006669586262383689 0.00365990872284235 0.006669586262383689 0.006577319168930417 -0.0006972955637326449 0.00365990872284235 -0.0006972955637326449 -0.0024760870920829754" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.16553000       4.34338000       4.50362000       0.30410650       3.22071382       2.49936530
Cr       2.03710000       1.39821000       4.44331000       1.77330050       0.77881559       1.99508044
Cr       4.21443000       0.16700000       5.93586000      -0.00621901      -2.35199094       0.23350354
Cr       4.19362000       0.00422000       8.86920000       3.41803355      -0.72394686       2.13358408
O        2.41456000      -0.06015000       3.24550000      -3.69558078      -0.21187949      -1.82281461
O        4.07071000      -1.35253000       4.55955000       1.63111947       0.34958644      -0.29094861
O        0.07956000       4.40558000       1.47530000      -0.99812588      -0.00458717      -0.26794706
O        2.12019000       2.97199000       3.31589000      -0.56987512      -1.26681594      -3.72711375
O        2.09582000      -0.01168000       5.83712000       1.32199162       0.18890368       0.25193274
O        0.15776000       1.58867000       4.40318000      -1.93134021       0.26647289       0.13962418
O        0.15865000       4.35312000       4.50473000      -0.92445591       0.60061866      -0.59849489
O        2.03244000       2.94092000       5.88163000      -0.60734523      -0.60500671      -0.41108936
Zn       1.16961000       0.18978000       1.60594000      -0.52877588      -0.84308552      -0.43093677
Zn       3.05596000       2.91063000       7.50590000       0.81316639       0.60220154       0.29625477
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-95.98332628 magmom=11.9996814 free_energy=-95.98332628 stress="0.001857484725069832 0.005264277858322872 0.0018512069090853634 0.005264277858322872 0.012614402692949346 -0.012609296526816478 0.0018512069090853634 -0.012609296526816478 -0.03654309719034941" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.28968000      -1.58312000       4.55425000      -1.47102944      -0.29424050      -1.14416722
Cr       1.92229000       1.45147000       4.41236000       2.15649853      -2.94388369      -1.38009942
Cr       4.15002000       0.24764000       5.93557000       1.57853521      -3.00501418       0.71346057
Cr       0.07533000       2.96586000       5.83112000      -2.55955898       0.75639803       3.10533753
O        2.21132000      -0.06451000       3.13246000       1.67196063      -0.73175203       1.37975282
O        4.21310000      -1.46982000       4.71414000      -0.63817233       1.33759411      -1.60687401
O        4.23347000       1.27408000       4.38826000      -0.41518306       1.47647220      -0.67686549
O        2.02180000       2.81506000       3.06125000      -1.36088872       1.83366003       1.54125318
O        2.24489000      -0.10860000       5.81161000      -0.96713014       1.29971575       0.52508041
O        4.21981000      -1.28758000       7.38786000      -0.42415008      -1.03946565      -0.02756097
O        0.11378000       4.43550000       4.54053000       0.44555216      -0.07660498      -0.82727428
O        1.95440000       2.75585000       5.69898000       1.53958974       2.28489304       2.23682013
Zn       1.19656000       0.10712000       1.64196000      -0.92840682      -1.25378313      -2.00633976
Zn       3.07329000       2.98082000       7.60560000       1.37238331       0.35601101      -1.83252348
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.9102746 magmom=11.9985727 free_energy=-96.9102746 stress="0.008557750776037288 -0.006296645500271178 0.0030624313052015797 -0.006296645500271178 0.02157874178861567 -0.012634498585987607 0.0030624313052015797 -0.012634498585987607 0.016467580363784075" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.31219000      -1.52382000       4.56196000      -2.92111370      -1.78548322      -0.13263619
Cr       1.94740000       1.38230000       4.35690000       0.76727811       1.65526258       0.95568192
Cr       4.16949000       0.15807000       5.95916000      -0.67135011      -0.44169423      -0.25632243
Cr       0.07679000       2.97652000       5.95530000      -0.69566419       0.21183594      -0.37969243
O        2.25710000      -0.16535000       3.21743000      -0.21389096       0.91473093      -1.66608566
O        4.22106000      -1.33085000       4.55127000       0.67439740      -0.53968157      -0.58877393
O        4.06552000       1.35282000       4.28153000       0.18073505       1.15019945       1.36758019
O        1.75785000       2.97459000       3.05491000       3.59102407      -0.30539907       0.63288152
O        2.25181000       0.02079000       5.81937000      -1.45319973       0.10867091       0.21198983
O        4.04546000      -1.29927000       7.41955000       2.14583114       0.21363322       0.20601186
O        0.13978000       4.41506000       4.43523000      -0.15094734       0.33329522       1.05681927
O        2.05692000       2.91047000       5.79980000      -0.13198585      -0.13343054      -0.13045090
Zn       1.17630000      -0.02192000       1.58825000      -0.66578790      -0.17407318      -0.71208387
Zn       3.14108000       3.05119000       7.61797000      -0.45532600      -1.20786643      -0.56491918
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.48726865 magmom=11.9980232 free_energy=-97.48726865 stress="0.029108741767005068 -0.006893668486115511 0.006216655898415666 -0.006893668486115511 0.015823165848807275 0.019634595544336633 0.006216655898415666 0.019634595544336633 0.014724782944479728" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.18495000       4.44518000       4.54740000      -0.40976972       1.11990945      -0.38983272
Cr       2.01816000       1.40492000       4.35258000       0.02044106       2.07312634       1.37520563
Cr       4.18504000       0.05540000       5.97784000      -0.04347297       0.82222832       0.00829857
Cr       0.03702000       3.02348000       0.04423000       0.58961493       1.12672138      -1.95271854
O        2.30223000      -0.11128000       3.13463000      -1.13582539       0.37978494      -0.78596982
O        4.23232000      -1.27948000       4.37172000      -0.30048736      -1.27004644       2.43508409
O        3.96254000       1.51255000       4.40594000       1.33240020      -1.34879537       0.59272192
O        1.96867000       3.06457000       3.20946000       0.12637069      -0.87028355      -1.57831726
O        2.08913000       0.12114000       5.81302000       1.26315353      -1.33975192       0.09943551
O        0.05029000       1.73434000       4.47934000      -0.14091950      -0.68410088      -0.26275249
O        0.14556000       4.38030000       4.48435000      -0.51940105       0.37262263       0.19269857
O        2.08735000       3.06218000       5.87091000      -0.48694532      -0.75301538       0.59442782
Zn       1.12265000      -0.13465000       1.50232000      -0.27342766       0.81332300       0.04708455
Zn       3.18982000       3.06225000       7.58997000      -0.02173143      -0.44172251      -0.37536584
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.79017051 magmom=11.9981325 free_energy=-97.79017051 stress="0.009136541814404188 -0.004876673987477524 0.004278152877163741 -0.004876673987477524 0.02314055882396259 0.012513458035599868 0.004278152877163741 0.012513458035599868 0.02636136960287868" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.06122000       4.46212000       4.51334000       1.95803576       1.26686013      -0.66671383
Cr       2.09624000       1.51961000       4.42516000       0.96530198      -0.41796295       0.75919157
Cr       4.18548000       0.00964000       5.99724000       0.60796786      -0.27857386       0.28911873
Cr       0.02257000       3.08321000       0.02685000      -0.77483659      -1.55220497       0.58951699
O        2.20974000       0.03756000       3.00353000       0.41893685      -0.28653680       1.28322056
O        4.15664000      -1.34745000       4.55814000      -0.32527735       0.01579825      -0.61085525
O        4.06097000       1.36975000       4.60093000       0.48681759      -0.07578644      -0.92692820
O        2.19071000       3.01137000       3.16486000      -1.59249564       0.29870104       0.07964912
O        2.18361000      -0.00603000       5.77546000      -0.19913981       0.10467777       0.63462010
O        0.22830000       1.72463000       4.48991000      -2.12484157      -0.45671139       0.20831841
O        0.09036000       4.38222000       4.55246000      -0.16944579       0.19555328      -0.72505668
O        1.99332000       3.08871000       5.94669000       0.47525435      -0.40664738      -0.35848659
Zn       1.06760000      -0.17922000       1.43399000      -0.00915588       1.36579573       0.03819395
Zn       3.22490000       3.04575000       7.54714000       0.28287824       0.22703759      -0.59378890
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.8642267 magmom=11.9997001 free_energy=-97.8642267 stress="0.02327787061415096 -0.0059881146469416766 0.0032927644315305193 -0.0059881146469416766 0.011129617040034142 -0.012774080899882771 0.0032927644315305193 -0.012774080899882771 0.017428874462078286" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.05835000      -1.44547000       4.45103000       0.47960756      -0.45918380       0.31467200
Cr       2.19620000       1.60039000       4.53394000      -0.96724167      -1.31938770       0.20965689
Cr       4.21627000      -0.05401000       6.03736000       0.73067727      -0.44567509       0.36246892
Cr       4.21278000       0.05014000       3.02410000      -0.09234629      -1.41575696      -0.08097448
O        2.21240000       0.12713000       3.16142000      -0.28426231      -0.62336362      -0.45150936
O        4.02144000      -1.39597000       4.62553000       1.22267103      -0.67453683      -1.49418169
O        4.21677000       1.20920000       4.57729000      -0.48269924       2.05762261      -0.38839838
O        2.06400000       2.99745000       3.16689000      -0.21638479       0.30625985      -0.32917617
O        2.27061000      -0.09211000       5.83236000      -1.28354454       1.43331954       0.79099537
O        0.09229000       1.66629000       4.53442000       0.55851204      -0.00035068       0.39181249
O        0.05983000       4.36203000       4.49965000      -0.01186810       0.16118554      -0.01501492
O        1.95230000       3.04386000       5.89780000       0.77212652       0.01517344      -0.03185765
Zn       1.02056000      -0.14502000       1.38212000       0.34526807       1.09524418       0.73929034
Zn       3.26443000       3.04027000       7.48218000      -0.77051556      -0.13055047      -0.01778337
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.90570825 magmom=11.9988949 free_energy=-96.90570825 stress="-0.0009140713895005801 -0.004362864679993713 0.00949165343731372 -0.004362864679993713 -0.006193115154211593 -0.012766323446778884 0.00949165343731372 -0.012766323446778884 0.0015721995236344423" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.09497000      -1.37501000       4.41309000      -1.50766465      -2.55399350       2.37403015
Cr       2.25464000       1.60108000       4.65548000      -0.88338171      -1.36277312      -1.75294967
Cr       0.03499000       2.84168000       3.09685000      -1.97987426       1.36589005      -1.44126342
Cr       4.15527000      -0.06973000       3.02686000       1.46111062       1.97596909       0.16713688
O        2.21493000       0.10688000       3.31051000      -0.48018525       0.64950540      -2.13103547
O        4.06442000      -1.49234000       4.41813000       0.20249356       1.16127478       0.99716424
O        4.22975000       1.34083000       4.43917000      -0.71030837      -0.72001356       1.08988000
O        1.86738000       3.03004000       3.19348000       2.94066381      -0.33918214      -0.57763143
O        2.20970000       0.07124000       5.96566000       1.24930223      -0.48845213      -1.33458969
O        0.04164000       1.63692000       4.64043000       0.63878078      -0.88960771      -0.94851515
O        0.06673000       4.31245000       4.44036000      -0.18892930       0.46598516       0.65641916
O        2.02470000       3.02206000       5.81397000      -0.09471664       1.40074612       1.61598612
Zn       0.98213000      -0.03653000       1.36770000       0.24684248       0.05346786       0.99502308
Zn       3.26820000       3.02463000       7.40002000      -0.89413331      -0.71881631       0.29034519
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.80662465 magmom=11.9987857 free_energy=-96.80662465 stress="0.0003975202806804058 0.010562433841750889 -0.006430610805477559 0.010562433841750889 0.013294186754119938 0.038536380826210595 -0.006430610805477559 0.038536380826210595 0.009808007547977822" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.04730000      -1.44190000       4.49865000       0.41088421       0.03866257      -0.94149214
Cr       2.25424000       1.53297000       4.68920000      -2.31193772       2.10839104      -3.34687452
Cr       0.03496000       2.80687000       3.08978000       1.34325507       2.16027718      -1.02479846
Cr       4.16891000      -0.09668000       3.02179000       0.34767713       3.35607801      -1.50530881
O        2.16197000       0.08406000       3.13009000       0.05709785      -0.55251900       0.34425190
O        4.13141000      -1.32216000       4.37244000      -0.69194383      -1.16973398       2.54446679
O        4.06782000       1.37868000       4.48928000       2.80706943      -0.25398306       0.15812686
O        2.09021000       3.01031000       3.16539000      -0.55685047      -0.18858004       0.34041124
O        2.36173000       0.15353000       5.88679000      -1.47617591      -2.71878426       1.78201257
O        0.17532000       1.54184000       4.59061000      -0.07220757       0.02124828      -0.08037755
O        0.09168000       4.27656000       4.49536000      -0.20572514       0.08304080       0.01801376
O        2.07021000       3.19627000       5.91597000      -1.25715240      -1.11198939      -0.95101821
Zn       0.95458000       0.11717000       1.41049000       0.89891206      -1.44717210       0.38958728
Zn       3.21769000       2.95618000       7.31504000       0.70709728      -0.32493606       2.27299927
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.28553176 magmom=11.9975014 free_energy=-96.28553176 stress="-0.00633151765436122 0.0049527499009677225 -0.0063395007130539706 0.0049527499009677225 0.00965294013732247 0.009762535538803439 -0.0063395007130539706 0.009762535538803439 0.009931308654382283" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.00773000       4.45482000       4.56462000       2.85191544       2.55547490      -1.83689572
Cr       2.16479000       1.51480000       4.54160000       2.21386970      -1.51537882      -0.05672649
Cr       0.08829000       2.91235000       3.03287000      -0.07043659       1.68183946       1.05775158
Cr       4.20542000       0.05365000       2.97390000      -1.43939658      -1.72420497       2.30115437
O        2.18741000      -0.03719000       2.99163000       0.60979087       0.37985333       1.91242438
O        4.04992000      -1.21455000       4.65131000       0.42074166      -2.51241247      -3.13369990
O        4.20591000       1.34248000       4.60574000      -0.41163428       0.45711037      -0.53160043
O        2.31269000       2.95029000       3.21582000      -1.51439017       0.21752355      -0.47963570
O        2.32428000      -0.14680000       5.95061000      -1.29816305       1.68337097       0.07093713
O        0.31840000       1.49422000       4.45658000      -2.63620147       0.45049295       0.43697755
O        0.10504000       4.25059000       4.54870000      -0.84695239       1.28285340      -1.42797547
O        1.89630000       3.16271000       5.90516000       1.28323675      -2.40646782       0.76911957
Zn       0.96590000       0.24115000       1.48938000       0.42431347      -1.37964710      -0.27039688
Zn       3.17644000       2.84817000       7.31500000       0.41330665       0.82959224       1.18856600
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.83245314 magmom=11.9999762 free_energy=-96.83245314 stress="0.008618396524289116 0.025398305381388826 -0.004659372664090244 0.025398305381388826 0.0077460897936478 -0.008000690587782668 -0.004659372664090244 -0.008000690587782668 0.01959377007032158" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.10733000       4.48265000       4.54630000      -0.05451662      -0.86221770       0.60094289
Cr       2.15116000       1.43892000       4.41347000      -0.97007598       0.02832943       3.04084531
Cr       0.11463000       3.05209000       3.00734000      -1.40341136      -2.47546207      -0.05329191
Cr       4.18510000       0.11299000       3.02427000       1.70515869      -2.61387144      -0.53020148
O        2.30114000      -0.06069000       3.20630000      -1.64421737       0.38623735      -1.17293118
O        4.02595000      -1.37573000       4.53589000       0.65217357       1.68264076       0.04865459
O        0.02456000       4.34336000       1.59027000      -0.83515425       0.87956927      -0.82165596
O        2.19535000       2.93409000       3.21643000      -0.85817503       0.61747875      -1.27706828
O        2.11597000      -0.16567000       5.96557000       1.07176819       1.34646408      -0.70459857
O        0.12791000       1.57898000       4.40249000      -0.06642617       0.18524992       0.22816225
O        0.07470000       4.32821000       4.43658000       0.91003730      -0.13092108       0.91856157
O        1.89770000       2.80266000       5.89148000       0.73311642       1.11966183      -0.40220255
Zn       1.00554000       0.26754000       1.54545000       1.07016811      -2.16643230      -0.23531574
Zn       3.16079000       2.80305000       7.37576000      -0.31044550       2.00327319       0.36009907
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.65143532 magmom=11.9992548 free_energy=-97.65143532 stress="0.02154532854359324 0.008645992389455294 -0.0016951392029699503 0.008645992389455294 0.011348739791822084 -0.006306220830357033 -0.0016951392029699503 -0.006306220830357033 0.008647438228802797" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.18936000      -1.51687000       4.55217000      -1.36544575      -0.95101504      -0.42155786
Cr       2.09289000       1.40367000       4.46080000      -0.78894650       1.69264086      -0.07776997
Cr       0.05085000       3.05450000       2.98825000      -1.64074985      -0.00285843      -0.22081087
Cr       4.23728000       0.02266000       3.03751000       0.38864504      -0.04871563      -2.15132913
O        2.19860000      -0.02863000       3.21594000       0.11576562      -0.49516068      -1.49644539
O        4.11230000      -1.26325000       4.43792000       0.74934802      -1.05525148       1.18406237
O        4.13641000       1.41496000       4.45262000       0.21756208       0.15866035       0.31052425
O        1.94373000       2.98673000       3.08045000       1.75562869      -0.20816969       0.21162895
O        2.15171000       0.03602000       5.82656000       0.59799148      -0.78027155       0.88527352
O        4.21998000      -1.31447000       7.40591000       0.43678086      -0.85486003       0.60217956
O        0.20466000       4.32931000       4.47960000      -0.69734549       0.50535922       0.59637695
O        2.01679000       2.73964000       5.81338000      -0.08201610       2.37003484       0.81746085
Zn       1.07859000       0.19010000       1.57372000       0.00003628      -1.04496019      -0.49762801
Zn       3.14134000       2.85692000       7.44030000       0.31274563       0.71456745       0.25803478
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.64441757 magmom=12.0018812 free_energy=-97.64441757 stress="0.011076587474568647 0.004254550978653252 -0.005278156453049149 0.004254550978653252 0.025933657045409314 0.012485454443850042 -0.005278156453049149 0.012485454443850042 0.00908153101917988" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.18518000       4.43668000       4.52386000       0.03395911       1.45222442      -1.62707716
Cr       2.00991000       1.47491000       4.50892000       1.39576035       0.25754131      -2.04627800
Cr       4.17870000       0.04794000       5.97023000       1.78202819       0.97768717       0.12953004
Cr       0.06236000       2.93741000       5.94968000      -1.61050482       1.88996154       1.48371828
O        2.18161000      -0.07271000       3.08075000       1.13957578       0.20247689       1.65073216
O        0.01919000       1.73018000       1.52668000      -0.80379583      -1.06508179      -0.46381041
O        4.02094000       1.44008000       4.38197000       0.74794362      -0.33248467       0.66892504
O        1.93321000       3.00470000       3.05193000       0.39580036      -0.17952813       1.09415234
O        2.29040000       0.06883000       5.80338000      -1.78687638      -0.84553586       0.92177663
O        4.22628000      -1.32937000       7.48759000       0.54229253      -0.72859879      -0.44936266
O        0.22307000       4.35777000       4.59708000      -1.21847520       0.35344411      -1.11143165
O        2.06822000       3.04531000       5.81685000      -0.05365578      -1.39354928       0.77947630
Zn       1.13397000       0.06944000       1.56290000      -1.00034544      -0.55607223      -1.17653150
Zn       3.13923000       2.94225000       7.50693000       0.43629352      -0.03248469       0.14618060
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.66676555 magmom=12.0037361 free_energy=-97.66676555 stress="0.007558465928652253 -0.005705082942376188 0.007693739204511054 -0.005705082942376188 0.016415524710919564 0.009001532872698375 0.007693739204511054 0.009001532872698375 0.01586586722087313" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.16231000      -1.52331000       4.43027000      -0.04744567       0.57626199       2.60984411
Cr       2.03045000       1.54973000       4.44762000       2.06643143      -1.86342952       1.68814705
Cr       4.15430000       0.08104000       5.95628000       0.57626077      -1.11260852       0.64313653
Cr       0.03566000       2.97206000       5.94035000       0.36957348       0.63292906       1.61247475
O        2.36571000      -0.06411000       3.22142000      -1.96068814       0.79552603      -1.86419645
O        4.21420000      -1.41051000       4.56178000      -0.27732797       0.50348333      -0.55270063
O        4.04196000       1.36092000       4.46498000       0.83254236       0.38826452       0.10811008
O        1.99888000       2.99174000       3.22948000      -0.23172763       0.38225651      -2.19769586
O        2.18796000      -0.06446000       5.89905000       0.34392480       0.69855371      -1.09151340
O        0.12902000       1.59932000       4.51000000      -1.06760356       0.60863334      -0.31918800
O        0.05223000       4.39279000       4.51049000       0.34497389      -0.32231123      -0.43925026
O        2.04214000       3.13012000       5.89249000      -0.30121356      -1.25885386      -0.34621719
Zn       1.13972000      -0.07903000       1.50156000      -0.58728944       0.14318835       0.58352935
Zn       3.15903000       3.02490000       7.57796000      -0.06041075      -0.17189372      -0.43448009
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.48509432 magmom=11.9987767 free_energy=-97.48509432 stress="0.016934705972960856 -0.011164387145449976 0.0084292193286759 -0.011164387145449976 0.011466745483295472 -0.015216106054416846 0.0084292193286759 -0.015216106054416846 0.008999713391648562" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.12834000      -1.44056000       4.44664000      -1.35225019      -1.66137022      -0.01071199
Cr       2.17485000       1.53484000       4.45133000      -1.55052586       0.41251437       1.11661870
Cr       4.18057000       0.04109000       5.98067000       0.48245400      -2.73919911       0.69414998
Cr       0.00573000       3.05887000       0.03349000       0.19892931      -1.58266856      -1.46423794
O        2.25440000       0.07859000       3.12126000      -0.40057997      -0.48106824      -0.52018277
O        4.04857000      -1.43302000       4.47591000       1.16837309       0.47329061      -0.04643090
O        4.19735000       1.29913000       4.58259000      -0.96470558       0.71864625      -1.35496598
O        2.00481000       3.04021000       3.15056000      -0.12006975      -0.05495912      -0.12859004
O        2.14011000      -0.08023000       5.77604000       0.43401383       1.26090895       0.77035574
O        0.17073000       1.68124000       4.48093000      -0.71950943      -0.15085962       0.16456444
O        4.18508000       1.33858000       7.34335000       0.89893009       1.30951691       2.00647235
O        1.93524000       2.95235000       5.89558000       1.19284372       0.90087986      -0.24063832
Zn       1.11227000      -0.24006000       1.45510000       0.45275617       2.02875277       0.28519459
Zn       3.18368000       3.10970000       7.63173000       0.27934055      -0.43438487      -1.27159785
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.66933742 magmom=11.9990908 free_energy=-96.66933742 stress="0.004682989922954692 -0.01606120828748021 0.007727402827672069 -0.01606120828748021 -0.0055663014016188546 0.00023393017045327742 0.007727402827672069 0.00023393017045327742 -0.0004604748817465706" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.02704000       4.55933000       4.48510000       0.26719374      -0.19772128      -1.45697480
Cr       2.24752000       1.53142000       4.51955000      -2.72289111       1.27440196      -1.93054714
Cr       4.23942000      -0.12870000       6.04662000      -0.57354364       2.32267800      -2.38059623
Cr       4.23764000       0.06484000       3.04448000      -0.70332191      -1.20285895      -2.35393230
O        2.04879000       0.17594000       2.96888000       1.58004284      -0.71485858       1.84149366
O        4.00317000      -1.32139000       4.36300000       0.58599646      -1.01468284       1.11022823
O        4.14570000       1.26313000       4.49746000       0.30207091       0.69896094       0.69849112
O        1.93932000       3.10115000       3.05558000       0.62383614      -0.43091683       1.08586002
O        2.23658000       0.09783000       5.71875000      -0.67436268      -1.71862849       2.17868084
O        0.09188000       1.76245000       4.50988000       0.33139165      -1.76098788       1.15066106
O        0.04696000       4.39985000       4.48416000      -0.03890612       0.21705797       0.26276653
O        1.98178000       2.93549000       5.81301000       0.80772980       1.69653324       1.03604860
Zn       1.10026000      -0.31272000       1.41810000       0.34007261       1.99621449      -0.40854008
Zn       3.22741000       3.18143000       7.62246000      -0.12530870      -1.16519175      -0.83363951
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.44172142 magmom=11.9996734 free_energy=-96.44172142 stress="-0.01278279706751292 -0.016933528680785005 0.016096080990823058 -0.016933528680785005 -0.005736327762298103 -0.0002804346063767004 0.016096080990823058 -0.0002804346063767004 0.006063728482786759" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.95235000       4.54853000       4.44623000       3.36844180       1.87146110       1.01498723
Cr       2.15762000       1.59200000       4.53135000       0.13869333      -0.74304736       1.05972548
Cr       0.03195000       2.77663000       2.99739000      -1.71262756       2.28719232      -0.88996598
Cr       4.19115000      -0.01279000       8.93779000      -0.18672704       1.86246775       2.98162277
O        2.13818000       0.10334000       3.16935000      -0.20720273      -0.44251536      -0.77191665
O        4.07395000      -1.31115000       4.43670000       0.22620059      -1.37924127      -0.10674065
O        4.04996000       1.27649000       4.46561000       1.35522498       0.32704812       0.81748844
O        1.92990000       3.06925000       3.20469000       0.82448723      -0.65798370      -1.17474387
O        2.27425000       0.07910000       5.98032000       0.52836996      -0.12087462      -1.73568006
O        0.11316000       1.65344000       4.65450000       1.18303663       0.25166604      -1.79306882
O        0.13338000       4.52169000       4.74477000      -2.10014156      -0.26265380      -1.19544464
O        2.15757000       3.21547000       5.84010000      -0.97164867      -1.64801587       0.66324215
Zn       1.11102000      -0.27043000       1.36257000      -0.96536864       0.80742957       1.36552072
Zn       3.26680000       3.18743000       7.55555000      -1.48073833      -2.15293292      -0.23502613
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.1925239 magmom=11.9995799 free_energy=-96.1925239 stress="-0.028407503984968895 -0.007099477680756831 0.006166317877655053 -0.007099477680756831 0.006333623420951618 0.03584853952700993 0.006166317877655053 0.03584853952700993 0.0077341429896865465" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.04448000      -1.39884000       4.47274000      -0.08577161      -2.60047746       2.28530140
Cr       2.08896000       1.61711000       4.58990000       3.97314047      -0.88607835       0.71427625
Cr       4.22812000      -0.17659000       5.87236000       2.74605855       1.41012780       1.99177626
Cr       4.13290000      -0.01002000       2.97193000       2.30483195       0.87316587       1.43018621
O        2.26627000      -0.01960000       3.29308000      -1.52431702       1.75443649      -2.36463536
O        4.17997000      -1.50382000       4.51645000      -0.37207775       0.36762441      -1.16526649
O        4.14578000       1.32805000       4.59088000      -0.33630806      -0.55539046      -0.33601512
O        2.02547000       2.96687000       3.23043000      -0.43930833       1.15681571      -1.00583986
O        2.38513000      -0.01361000       5.94979000      -2.23145640       0.49286870      -0.51692838
O        0.27352000       1.64448000       4.54365000      -3.33604286       0.14904339      -0.15901214
O        4.22615000       1.54570000       7.82494000       1.47516509      -1.10055535      -1.39695582
O        2.12245000       3.25431000       5.93128000      -1.50156077      -1.59958902      -0.66641187
Zn       1.07776000      -0.17001000       1.36221000      -0.03100149       0.43452147       0.68343127
Zn       3.23641000       3.09116000       7.46941000      -0.64135176       0.10348683       0.50609363
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.12609142 magmom=12.000062 free_energy=-97.12609142 stress="0.018662529312823188 0.0019881034391885694 0.0027045509238777677 0.0019881034391885694 0.0023588584497712325 0.01608664741165096 0.0027045509238777677 0.01608664741165096 0.018500997789618976" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.13674000      -1.47038000       4.58330000      -1.31425810      -1.06665771      -2.59800505
Cr       2.18101000       1.59042000       4.65639000      -1.78742117      -1.10018506      -3.33135992
Cr       0.06591000       2.92807000       2.87344000       0.52057808      -0.76770733       3.48696516
Cr       4.16964000       0.05087000       3.07391000      -0.72294586      -1.22833503      -2.03480078
O        2.19586000       0.07026000       3.11075000       0.06849183      -0.30141855       1.00626732
O        4.15876000      -1.51477000       4.43876000      -0.68277645       1.59860699       0.30158495
O        4.17480000       1.31016000       4.62659000      -0.12993594       1.54134467      -1.49151391
O        2.02939000       3.02722000       3.14375000       0.38908237      -0.06599505       0.36788881
O        2.25635000      -0.00815000       5.76495000      -0.06745373       0.48451286       2.04844542
O        0.05194000       1.70310000       4.39340000       0.41087676      -0.77361640       1.12191046
O        0.10872000       4.35214000       4.64882000      -0.16613206       0.92026565      -1.31056523
O        1.85042000       2.99055000       5.90093000       2.08570407       0.74825053       1.05113385
Zn       1.04070000      -0.05792000       1.40956000       1.01543249      -0.17985084       0.51003134
Zn       3.17279000       2.98961000       7.40974000       0.38075768       0.19078528       0.87201759
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.58487684 magmom=12.0040646 free_energy=-97.58487684 stress="0.0045087715899842454 -0.0005078976246661757 -0.00182458795244455 -0.0005078976246661757 0.015806267593241365 -0.016980643211742464 -0.00182458795244455 -0.016980643211742464 0.00931971311786102" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.13685000       4.43829000       4.56187000      -0.28674178       1.86298463      -0.38783565
Cr       2.17325000       1.51647000       4.56258000      -1.64736672      -0.63411390      -0.91346572
Cr       0.14833000       2.97942000       3.02342000      -2.63674078      -0.07180900      -1.54593191
Cr       4.17602000       0.05202000       3.03921000      -0.33379339      -0.52955556      -1.81578135
O        2.17414000       0.09467000       3.13370000       0.09506557      -0.38096284       0.29508053
O        4.04631000      -1.25569000       4.45493000       1.36073541      -1.29893370       0.81368757
O        4.13615000       1.41952000       4.46137000       0.31810113      -0.10030397       0.66997067
O        2.06431000       3.05138000       3.15221000       0.89801824      -0.87337865      -0.04674466
O        2.13556000       0.04078000       5.84773000       0.92467810      -0.50182571       0.03075631
O        4.19467000      -1.32664000       7.44770000       1.08586790      -0.37912526       0.65272976
O        0.19862000       4.29947000       4.37694000      -1.13489818       1.24850457       1.64979678
O        1.91886000       2.89296000       5.93586000       0.53073983       0.95420729      -0.49055695
Zn       1.05295000       0.02010000       1.46477000      -0.00633973       0.44633634       0.29548336
Zn       3.14430000       2.92811000       7.40632000       0.83267441       0.25797576       0.79281126
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.93536089 magmom=11.9968447 free_energy=-97.93536089 stress="0.037392709931122224 0.009373939130693874 0.0002884593521089033 0.009373939130693874 0.014062055423546474 -0.018068014970500312 0.0002884593521089033 -0.018068014970500312 0.017123950770359414" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.12575000       4.46782000       4.51775000       0.89384401       0.70768075       0.57019754
Cr       2.09189000       1.43130000       4.45508000       0.83837140       1.40469222       2.19015871
Cr       0.08042000       3.01026000       3.07310000      -1.27644456       0.27490811      -1.98134789
Cr       4.16517000       0.01844000       8.93220000       1.46185152       0.57287873       1.78710936
O        2.20781000       0.01189000       3.20749000      -0.48544052      -0.90409361      -1.61319148
O        4.14336000      -1.22586000       4.57015000       0.29078292      -1.20955563      -0.71931233
O        4.10652000       1.43190000       4.42302000       0.47488982      -0.50675615       0.55314432
O        2.13812000       2.94530000       3.19312000      -0.95687498       0.50621536      -0.78456000
O        2.22734000       0.00912000       5.89048000       0.22397878      -0.13572438       0.07213128
O        0.09253000       1.62960000       4.57306000      -0.33590227      -0.29281699      -0.92155975
O        0.11931000       4.41337000       4.42550000       0.34067743      -0.84015914       0.76405821
O        2.04650000       2.99691000       5.82281000      -0.74031101      -0.23153849       0.18979794
Zn       1.06274000       0.09595000       1.51864000      -0.40255478      -0.35030541      -0.25356779
Zn       3.15992000       2.89914000       7.44302000      -0.32686773       1.00457464       0.14694187
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.34998083 magmom=12.0046501 free_energy=-97.34998083 stress="-0.011146595511475335 0.012684361590454687 -0.002394558521322296 0.012684361590454687 0.0038371294089476204 0.028690114225389154 -0.002394558521322296 0.028690114225389154 0.012678019368337547" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.16688000      -1.45688000       4.50321000      -0.25320542      -2.14605518      -0.35496136
Cr       2.06838000       1.42052000       4.45485000       1.63998925       1.04774019      -0.02854584
Cr       4.17650000       0.04465000       5.98618000       3.62262785      -0.57583642       0.94417199
Cr       4.23972000       0.00129000       8.93415000       0.60490107      -0.85742133       1.79177085
O        2.22020000      -0.17303000       3.07266000       0.34625183       1.45146804       0.27462916
O        0.01122000       1.63525000       1.56517000      -1.67828052       1.32538351      -0.80274413
O        4.12261000       1.30414000       4.49958000      -0.01784530       0.85804274      -0.47533809
O        1.99695000       2.91755000       3.14335000       0.12904714       0.65108331      -0.40279532
O        2.35088000      -0.04576000       5.87742000      -3.07440076       0.48864195       0.18049111
O        0.18157000       1.59973000       4.53082000      -1.87134429      -0.35142585      -0.47585135
O        0.11911000       4.35982000       4.63938000      -0.18868557       0.83250828      -1.99557998
O        2.01362000       3.05761000       5.70840000       0.59203849      -1.32833121       1.99033487
Zn       1.05549000       0.14694000       1.56195000       0.51568811      -2.05930390      -0.57136441
Zn       3.16544000       2.92448000       7.49590000      -0.36678190       0.66350585      -0.07421751
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.12784949 magmom=11.9986452 free_energy=-97.12784949 stress="-0.007159735825050431 -0.0036930910195441045 0.0019588285019618732 -0.0036930910195441045 0.026298254975760035 0.02195309300071894 0.0019588285019618732 0.02195309300071894 0.025782946626304936" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.18882000      -1.50171000       4.46931000      -3.25384733      -0.66237483      -0.31696291
Cr       2.13077000       1.49681000       4.47008000      -1.34438126      -0.87276964      -0.97969805
Cr       4.16215000       0.04267000       5.92483000      -0.79617157      -1.04583339       2.61859222
Cr       0.14664000       2.94735000       6.04567000      -2.06124281       0.88421314      -2.82749591
O        2.34715000      -0.12912000       3.01225000      -0.66420121       1.04020599       1.05417612
O        4.05216000      -1.31252000       4.39774000       2.01655078      -1.72296232       1.68411474
O        4.12217000       1.28919000       4.49742000       0.17147209       1.81069142      -0.61982266
O        1.80898000       3.01297000       3.03385000       2.58406398      -0.47933346       0.78093485
O        2.04742000      -0.01216000       5.81721000       1.17443521       0.28151705      -0.30985736
O        0.00854000       1.55090000       4.34968000       1.49562668       1.01345251       0.65999041
O        0.15554000       4.29249000       4.54523000      -0.31633163       0.48259532      -0.35073027
O        2.05803000       2.86805000       5.90814000       0.71896692       0.53638413      -0.95209581
Zn       1.06345000       0.10565000       1.58464000      -0.09928079      -0.55790011      -0.43580444
Zn       3.14569000       3.00728000       7.56541000       0.37434093      -0.70788582      -0.00534093
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.14052017 magmom=12.0013108 free_energy=-96.14052017 stress="0.027053190264602317 -0.0064599242153665064 0.011180945238768523 -0.0064599242153665064 0.005753848084112551 -0.019731220946299307 0.011180945238768523 -0.019731220946299307 0.0009576719570616769" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.04923000       4.40855000       4.40367000       1.43226769       3.08945408       1.11102089
Cr       2.14710000       1.54689000       4.43762000      -0.14211409      -1.36107508      -0.53644549
Cr       4.16098000      -0.01687000       5.99072000      -0.93162066       0.95405519      -2.61904164
Cr       0.20316000       2.92539000       6.04971000      -2.57371068       0.83812628      -0.61443090
O        2.39535000       0.10682000       3.17213000      -0.96016252      -1.57433565      -1.78058304
O        4.06260000      -1.42280000       4.46770000       0.49450727       0.53341032       0.37255427
O        4.12088000       1.50512000       4.37578000       0.70874077      -1.78194771       0.64893535
O        1.96209000       3.04275000       3.08893000      -0.29923732      -0.78716258      -0.24930231
O        1.86111000       0.06567000       5.65067000       1.84787575      -1.29877955       1.40873046
O        0.05907000       1.67734000       4.28572000       0.28337319      -1.21484755       2.39690362
O        0.14059000       4.30827000       4.32820000      -0.84907770       0.60161897       1.76015336
O        2.15218000       2.72927000       5.95056000      -0.82879871       2.18496327      -0.34925011
Zn       1.07787000       0.01425000       1.58619000       0.51026528       0.36770577      -0.23675628
Zn       3.14763000       3.08052000       7.64444000       1.30769173      -0.55118578      -1.31248816
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.35986871 magmom=11.9990462 free_energy=-97.35986871 stress="0.03166527634429454 -0.004560188287076521 0.0052181168177485365 -0.004560188287076521 0.004985368545704846 -0.03566410397467211 0.0052181168177485365 -0.03566410397467211 0.00299059305809089" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.95383000       4.49652000       4.38352000       2.25707738       0.10785460       1.12511519
Cr       2.15887000       1.50605000       4.39338000       0.27796184      -0.10743272       1.71861268
Cr       4.11095000      -0.04600000       5.96342000       0.91804867       0.58321936       0.36270452
Cr       0.09767000       2.96482000       6.00484000      -0.74188350       0.44479445       0.63176108
O        2.25305000       0.06201000       3.08114000       0.41981921      -1.11688182       0.02716683
O        4.20639000      -1.41137000       4.64037000      -0.71788235       0.02698039      -1.72222727
O        4.18371000       1.35898000       4.37287000      -0.21751362      -0.33221535       1.12242550
O        2.08157000       2.96168000       3.18576000      -1.14687324       0.90865407      -1.33745611
O        2.11441000      -0.04963000       5.68349000       0.31376981       0.42199809       1.31969605
O        0.19936000       1.71201000       4.57866000      -1.31199700      -1.30274997      -1.44904696
O        0.01150000       4.37626000       4.39516000      -0.09723737      -0.15053761       0.43141123
O        2.04192000       2.97624000       5.82704000       0.35282129       0.56379324       0.13209378
Zn       1.11675000      -0.06700000       1.57006000      -0.51796701       0.42433145      -1.07561305
Zn       3.21620000       3.12251000       7.66031000       0.21185588      -0.47180816      -1.28664344
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.82603594 magmom=12.0026134 free_energy=-96.82603594 stress="0.0006055943442212536 -0.015990876915434767 0.0002576145629898833 -0.015990876915434767 -0.0017045398769059358 0.017337054716308593 0.0002576145629898833 0.017337054716308593 -0.006949173184439967" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.98431000       4.58334000       4.42969000       0.83707047      -2.12573513       0.52485469
Cr       2.17105000       1.47765000       4.43035000      -0.84138682       1.18950114       0.96874576
Cr       4.14262000      -0.04999000       5.95287000       3.23533784      -0.79451751       2.18408180
Cr       4.21456000       0.01247000       2.98770000       1.26908888      -0.87101936      -0.12579155
O        2.22666000      -0.14044000       3.05378000      -0.05902804       1.92167775       0.25970467
O        4.20050000      -1.34647000       4.51060000      -0.48557023      -1.09603912      -0.57969895
O        4.16237000       1.18030000       4.52765000      -0.31892238       2.77635740      -0.64212291
O        1.97906000       2.98618000       3.13788000      -0.06958040       0.05172318      -0.19826918
O        2.30824000      -0.09333000       5.88198000      -2.76669654       1.11691249      -0.51093053
O        0.18244000       1.58694000       4.65183000       0.39341631       0.84837198      -1.46562297
O        4.18524000       1.38546000       7.53347000       0.43653362      -0.01358984      -0.81561303
O        1.94468000       3.25132000       5.74770000       0.77007215      -2.44770008       1.50379965
Zn       1.12578000      -0.11240000       1.50559000      -0.91299807       0.52145895      -0.64882087
Zn       3.28060000       3.13232000       7.61406000      -1.48733678      -1.07740186      -0.45431658
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.85991926 magmom=12.0057276 free_energy=-97.85991926 stress="-0.01496097206688188 -0.007793311447626387 0.006038149873370066 -0.007793311447626387 0.02788372809215817 0.03164794264360296 0.006038149873370066 0.03164794264360296 0.029571167931749666" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.05798000       4.52999000       4.50497000       0.43283256      -0.12912685      -0.07522846
Cr       2.13694000       1.52291000       4.51491000       0.11141162       0.30199257       0.36965583
Cr       0.05513000       2.92710000       3.02553000      -2.79667493       1.14452493      -1.92681115
Cr       4.19356000       0.00855000       2.97607000       0.62024380      -0.01435248       0.77612275
O        2.23330000       0.00361000       3.16908000      -0.83190745       0.21992802      -0.69187872
O        4.08646000      -1.42237000       4.32978000       0.16642523       0.15414445       1.43922730
O        4.06837000       1.38971000       4.58689000       0.84417067      -0.79172803      -0.55706432
O        1.90620000       3.02585000       3.10425000       2.37551765       0.03242374       0.12124931
O        2.13567000       0.04935000       5.87143000       1.19903050      -0.59028146      -0.70743097
O        0.20393000       1.64497000       4.44258000      -1.29374208      -0.45659394       0.86842734
O        0.03343000       4.33646000       4.51106000       0.10026529       0.49776575      -0.25319566
O        1.97715000       3.08732000       5.87876000       0.33762324      -0.42205806       0.10660307
Zn       1.08190000      -0.12105000       1.43045000      -0.49599359       0.70933875       0.91660441
Zn       3.26327000       3.09167000       7.55233000      -0.76920251      -0.65597738      -0.38628074
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.6547048 magmom=11.9980945 free_energy=-97.6547048 stress="0.01884483109291917 -0.007779361206616854 0.0014458827384731742 -0.007779361206616854 0.015723810067469937 -0.008189893105198406 0.0014458827384731742 -0.008189893105198406 0.022414103372740964" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.14155000       4.46876000       4.56293000      -1.05704225       0.89832018      -1.11877892
Cr       2.10909000       1.57556000       4.59224000       0.15232667      -1.14056464      -2.36324274
Cr       0.07698000       2.97534000       2.98963000      -0.80014395       0.83956209      -1.05512897
Cr       4.20577000      -0.00152000       3.00717000      -0.92948479       0.50301102      -0.15054418
O        2.15602000       0.17754000       3.16719000       0.40121902      -1.38258502      -0.72339540
O        4.02138000      -1.40521000       4.42302000       1.95659702       0.38211950       0.61643395
O        4.08240000       1.41430000       4.51645000       0.70500548      -1.01539306      -0.05388829
O        2.11412000       3.05400000       3.15037000      -0.72966621      -0.29324010       0.20458832
O        2.18176000       0.05470000       5.74155000       0.33783706      -0.98795522       2.21885035
O        0.07603000       1.69155000       4.42302000       0.01710687      -0.47805822       1.03687634
O        0.16568000       4.32564000       4.45169000      -0.57577827       0.24953307       0.62495941
O        2.01512000       2.87055000       5.98286000      -0.61662516       1.76246985      -0.24655682
Zn       1.02432000      -0.08690000       1.40431000       0.58712133       1.00532921       0.51003878
Zn       3.20836000       3.01731000       7.48393000       0.55152720      -0.34254865       0.49978818
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.29926753 magmom=12.0008857 free_energy=-97.29926753 stress="0.040501141920045676 0.003432200818942321 0.0008053363426035583 0.003432200818942321 0.00038369999413238225 -0.035589789252778 0.0008053363426035583 -0.035589789252778 0.0019925919455783384" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.18483000      -1.52657000       4.55958000      -0.18546297       0.83825330       0.00557164
Cr       2.09318000       1.54194000       4.54610000      -0.56147988      -1.43679054      -0.30618509
Cr       0.03790000       3.08540000       2.90674000       1.15986631      -1.08967954       4.06197480
Cr       4.16541000       0.00699000       3.02632000       0.37125865      -0.74986527      -1.65243934
O        2.18198000       0.08248000       3.08655000      -0.15404879      -0.45366048       1.08251902
O        4.23449000      -1.28482000       4.63113000      -0.64177090      -1.54130407      -1.70709510
O        4.18830000       1.24809000       4.43309000      -0.49261757       3.14519858       0.63858656
O        2.19969000       3.02172000       3.27551000      -0.80317019      -0.39171335      -1.28931875
O        2.33135000      -0.09524000       5.92532000      -1.08867617       1.20770597      -0.51217073
O        4.21888000      -1.32934000       7.62063000       1.23018531      -0.62001754      -1.27754479
O        0.21326000       4.33721000       4.49599000      -0.97503123       0.65897625      -0.12181338
O        1.92243000       2.96487000       5.92749000       1.12721512       0.08639595      -0.06736170
Zn       0.99195000       0.00477000       1.40980000       0.58739889      -0.07742656       0.46005975
Zn       3.17493000       2.91697000       7.43701000       0.42633341       0.42392731       0.68521710
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.07083227 magmom=11.9986436 free_energy=-97.07083227 stress="0.016363057386837635 0.015627378139807146 0.005873302985348368 0.015627378139807146 0.004037738271807892 0.013846003125999429 0.005873302985348368 0.013846003125999429 0.021691850217266634" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.20603000      -1.48051000       4.54550000       0.02768277      -1.28177333       1.05097407
Cr       2.04666000       1.41038000       4.44739000       1.49113191       1.20362604       1.85233543
Cr       0.04825000       3.15199000       3.02147000       0.85795867      -1.42091030      -0.28119853
Cr       4.15106000      -0.00740000       2.95920000       2.52271115       0.47982226       1.19157534
O        2.23850000      -0.14403000       3.22891000      -0.72795310       1.50950035      -1.44636983
O        0.10671000       1.72158000       1.59518000      -1.92245128       1.13965128      -0.44365069
O        4.17876000       1.46949000       4.47338000      -0.93145567      -1.10666621       0.17897121
O        2.06368000       2.91918000       3.23633000      -0.01864716       0.95852447      -1.23104939
O        2.35932000      -0.05488000       6.02832000      -0.82452630       0.63042727      -1.37177243
O        0.14793000       1.56789000       4.63599000      -1.22742891      -0.11837659      -1.04929131
O        0.11900000       4.40336000       4.54008000       0.59487733      -0.62442536      -0.12051838
O        1.97396000       3.11238000       5.79574000       0.31608805      -1.85876813       1.36199009
Zn       0.99268000       0.11453000       1.44632000       0.84114924      -1.29971162       0.16012833
Zn       3.15423000       2.82032000       7.41935000      -0.99913670       1.78907987       0.14787607
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.43760496 magmom=12.0003858 free_energy=-96.43760496 stress="-0.025548295811207985 0.012349070173125323 -0.0013775166740967592 0.012349070173125323 0.01837474461167721 0.02988202332280594 -0.0013775166740967592 0.02988202332280594 -0.0013580697544528795" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.22258000      -1.49797000       4.59315000      -0.90092147      -0.32909106      -0.69830677
Cr       2.07282000       1.33698000       4.42079000       0.58233152       3.30430498       0.34326474
Cr       0.08659000       3.13844000       3.14580000      -2.87722209      -1.49381519      -3.85675971
Cr       0.03662000       2.98884000       5.93321000      -0.28398990      -0.05856058       1.33357253
O        2.22076000      -0.11243000       3.19214000      -0.02901373       0.20078218      -1.84514236
O        4.09441000      -1.13153000       4.43371000       1.65852721      -2.02371798       1.65476840
O        3.99316000       1.56349000       4.59240000       2.00141267      -0.82194785      -0.62686440
O        1.90962000       2.93876000       3.01560000       2.34327561       0.12256522       1.04770863
O        2.24923000       0.11410000       5.84920000      -0.23903940      -1.54182969       1.67636493
O        0.16557000       1.47285000       4.44622000      -1.52828692       1.18364961       0.35214289
O        0.14508000       4.33426000       4.57908000       0.40304756       1.19998411       0.36051315
O        2.09518000       2.97034000       5.82458000      -1.32283664      -0.07904436      -0.51572463
Zn       1.03255000       0.18488000       1.50207000      -0.34399265      -0.62728608       0.00100201
Zn       3.08598000       2.79678000       7.41290000       0.53670822       0.96400669       0.77346059
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.87886609 magmom=11.997667 free_energy=-96.87886609 stress="-0.009846010162177496 0.0095249732906351 -0.000847996196150711 0.0095249732906351 0.025972753471600277 0.018808764519952233 -0.000847996196150711 0.018808764519952233 0.014257303572807196" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.18947000       4.44610000       4.61749000      -0.67181378       0.63690919      -2.06790265
Cr       2.14475000       1.43080000       4.41697000      -0.97793182      -0.19872364      -1.34243233
Cr       4.23772000       0.05158000       6.05651000      -0.29597059       0.46518954      -0.81816966
Cr       0.13994000       2.97789000       5.99618000      -3.92337913      -0.00665981       0.10217461
O        2.26864000       0.08124000       2.91584000       1.45686677      -0.40626119       2.74147342
O        4.07343000      -1.26416000       4.51485000       1.18633544      -0.35445695       0.12613811
O        4.09833000       1.41482000       4.60965000       0.81111326       0.06323287      -0.98313456
O        2.02232000       3.00565000       3.04513000      -0.27213079      -0.10566810       1.36796951
O        2.11372000       0.03579000       5.82756000       0.76971608      -0.31850883       0.19888741
O        4.20009000      -1.36771000       7.32995000       1.07672303      -0.70618776       1.46825204
O        0.26949000       4.34393000       4.62236000      -1.44627218       0.41489920      -0.93356745
O        1.99115000       2.80645000       5.76932000       1.73849554       1.02303895       1.00460249
Zn       1.05572000       0.21820000       1.55235000      -0.81511607      -1.05634274      -1.02965946
Zn       3.03872000       2.83275000       7.43744000       1.36336422       0.54953927       0.16536854
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.74778407 magmom=11.9988833 free_energy=-96.74778407 stress="0.0163300811722842 0.01685132774345374 -0.0011344698495802693 0.01685132774345374 -0.016809806871699425 -0.037869592435885335 -0.0011344698495802693 -0.037869592435885335 -0.011082511191015878" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.11899000       4.43676000       4.54652000       0.23408153       1.00127487      -0.02755310
Cr       2.16706000       1.51975000       4.37113000      -0.41668323      -0.96457638       2.37950198
Cr       4.13943000      -0.01527000       5.93807000       1.33679085       1.05238370       2.90691567
Cr       0.05765000       2.96520000       0.05105000       1.71019166      -0.26676176      -1.94225853
O        2.47678000       0.18162000       3.07998000      -3.46405675      -1.63757061      -0.59304862
O        4.18957000      -1.38513000       4.62384000      -1.23026130       0.45936365      -1.31545655
O        0.07169000       4.26423000       1.46290000      -0.67403030       1.72815894       0.77356320
O        2.07126000       3.03139000       3.27246000      -0.19153391      -0.09453906      -2.89182610
O        2.15809000      -0.11046000       5.83045000       0.20206926       1.39068471       0.14280201
O        4.21834000      -1.27517000       7.46050000       0.78532317      -1.34061615       0.07932529
O        0.16550000       4.38919000       4.51060000      -0.70907574      -0.28105315      -0.21022755
O        2.05394000       2.86487000       5.80482000       0.11089520       0.58270102       0.61325794
Zn       1.06446000       0.17815000       1.55984000       1.41759369      -2.32742990      -0.38315242
Zn       3.06317000       2.89552000       7.47703000       0.88869586       0.69798012       0.46815680
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.05798315 magmom=11.9984622 free_energy=-98.05798315 stress="0.040748428414466104 0.0032159150452634043 -0.00014838184312120003 0.0032159150452634043 0.024571997224839295 -0.015278007681685928 -0.00014838184312120003 -0.015278007681685928 0.014963688852249666" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.06610000       4.47776000       4.47706000       0.16319787       0.41261398       0.11400552
Cr       2.16424000       1.54707000       4.43786000       0.45000583      -0.40804220       1.09150783
Cr       4.14059000      -0.01770000       5.98132000       2.26276254      -0.06388588      -0.02516256
Cr       0.02260000       2.95667000       5.99384000       0.20024231       0.74898942       0.18781679
O        2.21388000       0.00259000       3.20721000       0.16121639       0.17815473      -1.09192688
O        4.07265000      -1.34724000       4.49800000       0.74516689      -0.68449141      -0.09189903
O        0.06987000       4.35461000       1.43933000      -1.41682568      -0.17511601       0.35036252
O        2.03778000       3.00853000       3.11095000      -0.76963375      -0.09402567       0.45349945
O        2.25884000      -0.01330000       5.81244000      -1.44851716       0.46307024       0.38345820
O        0.17011000       1.60712000       4.59155000      -0.53468208      -0.13462109      -1.05590791
O        4.23415000       1.32420000       7.39444000       0.72873716       0.03363378       1.07297872
O        2.10609000       3.04561000       5.86718000      -0.94465248      -0.49763081      -0.72092009
Zn       1.12655000       0.04067000       1.54475000      -0.27614475       0.01179043      -0.34863367
Zn       3.13149000       2.98210000       7.53208000       0.67912691       0.20956048      -0.31917889
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.47314807 magmom=12.0067191 free_energy=-97.47314807 stress="-0.007040530465590976 -0.0019973399739175624 -0.001263598840300841 -0.0019973399739175624 0.018025845343804435 0.03195630576261621 -0.001263598840300841 0.03195630576261621 0.004044092471381044" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.03951000       4.53022000       4.43663000       0.37811976      -0.55809494       0.71416827
Cr       2.17077000       1.54530000       4.55023000      -0.86782605       0.00454437      -1.33617411
Cr       4.23569000      -0.01748000       6.01948000      -1.37785147      -0.88377180      -1.77871845
Cr       0.01696000       2.97443000       5.95454000      -1.15991163      -0.16300286       1.06772405
O        2.01246000      -0.10073000       3.16292000       1.79358532       1.69808860      -0.22655834
O        4.05012000      -1.37463000       4.36496000       0.47434183      -0.14141464       1.04593331
O        4.06764000       1.37841000       4.49603000       1.47632554      -0.39425387      -0.29093851
O        1.89808000       2.97702000       3.05542000       1.58270476       0.25928930       0.43514328
O        2.20053000       0.12027000       5.83865000       0.17188377      -1.49982520       0.56139464
O        0.23725000       1.54972000       4.52887000      -1.71981914       0.83103319      -0.29769548
O        0.00120000       4.25280000       4.47315000       0.02584059       1.50207830       0.21504045
O        1.97329000       3.11145000       5.78673000       0.78648128      -0.63663249       1.21328689
Zn       1.16334000      -0.07651000       1.50894000      -1.25898653       0.52550247      -0.88004108
Zn       3.21636000       3.06129000       7.56403000      -0.30488804      -0.54354044      -0.44256493
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-98.04316311 magmom=12.0006097 free_energy=-98.04316311 stress="0.0175436797011587 -0.007768902372189702 0.006024745333744918 -0.007768902372189702 0.017608281030785093 0.013074667791332687 0.006024745333744918 0.013074667791332687 0.018986694229011187" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.04854000      -1.44447000       4.44336000       0.47202318      -0.57100846       0.87599176
Cr       2.11982000       1.53473000       4.59111000      -0.68667885       0.09200252      -1.14234297
Cr       0.02200000       2.93849000       2.95225000      -0.77495808       0.73749151      -0.11021870
Cr       4.19132000      -0.00830000       2.98872000      -0.01046212       0.36953073      -0.13898497
O        2.20159000       0.08958000       3.13345000      -0.64533820      -0.59713521      -0.10871112
O        4.09437000      -1.38818000       4.43180000       0.14468662      -0.40258714       0.28858209
O        4.05777000       1.26983000       4.50574000       1.12947993       1.18479530       0.10298028
O        1.98642000       3.01087000       3.16817000       0.46517017       0.07672565      -0.42201492
O        2.19748000      -0.00423000       5.86967000       0.36211498      -0.04136133      -0.53655894
O        0.03468000       1.71620000       4.41322000       0.72191227      -0.63716135       1.16831927
O        0.06753000       4.40790000       4.57844000      -0.13411601      -0.06143990      -0.95762928
O        1.93377000       3.02918000       5.86106000       0.82584503       0.21313135       0.43556630
Zn       1.12958000      -0.15883000       1.43708000      -0.82588311       0.57594559       0.80391577
Zn       3.28220000       3.10387000       7.56673000      -1.04379579      -0.93892925      -0.25889455
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.46453428 magmom=11.9983428 free_energy=-96.46453428 stress="0.013948080823225056 -0.013944471420912648 0.0035671840331475144 -0.013944471420912648 -0.014975432108115305 -0.04015228237313697 0.0035671840331475144 -0.04015228237313697 -0.003664422120370514" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.09416000      -1.47249000       4.50472000       0.79258986      -1.12594701      -0.27748217
Cr       2.00983000       1.53981000       4.56694000       1.33323060       0.37342403       0.03512688
Cr       4.23840000      -0.07232000       5.86175000       1.33753365       1.59901077       2.84972991
Cr       4.13720000       0.03673000       3.02723000       2.91306720       0.76711510      -0.57755494
O        2.30071000       0.20687000       3.13739000      -2.60210056      -1.27292455      -0.23705879
O        4.15392000      -1.42556000       4.56876000       0.06022634      -0.66620974      -1.60200846
O        0.02536000       4.28947000       1.52362000      -1.92327065      -0.35927845      -0.03539734
O        2.18248000       3.06474000       3.27091000      -1.26939255      -1.00155202      -1.12677247
O        2.28157000      -0.14427000       5.79227000      -0.89721645       2.41032404       1.42402135
O        4.17931000      -1.13297000       7.48961000       1.17357808      -1.81818120       0.00293703
O        0.17696000       4.54598000       4.52660000      -0.64999181      -1.41526726      -0.04625155
O        2.01858000       2.93187000       5.98903000      -0.55569923       0.52640483      -0.79591989
Zn       1.04107000      -0.21773000       1.37855000       1.22663756       2.26937536       0.50127879
Zn       3.30111000       3.10552000       7.55327000      -0.93919205      -0.28629391      -0.11464835
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.87067007 magmom=11.9985858 free_energy=-96.87067007 stress="0.019493365472032235 -0.010530944360912746 0.008267644632953066 -0.010530944360912746 0.007187690439678147 0.003689338050038784 0.008267644632953066 0.003689338050038784 0.013720566019134363" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.21064000       4.41499000       4.58825000      -0.13755951       1.92376542      -1.39014583
Cr       1.95110000       1.55929000       4.51651000       3.41476855      -2.73989768       0.23408472
Cr       0.03974000       3.00006000       2.92693000       0.32425527      -0.74012781       1.94549238
Cr       4.23339000       0.14978000       3.02126000      -1.03591035      -2.47226576      -0.64343018
O        1.97019000       0.03518000       3.15875000       1.78893558      -0.27982049       0.23604876
O        4.20330000      -1.46570000       4.48288000      -0.64169829       1.36915441       0.20943010
O        4.12446000       1.25529000       4.53699000      -0.27740895       1.91769485      -0.45301102
O        2.12756000       2.95790000       3.21752000      -0.55313225       0.70120222      -1.09253756
O        2.27647000       0.11038000       5.86193000      -0.31235689      -1.49791520       0.19990282
O        0.12638000       1.71425000       4.65544000      -2.28613804       0.07714549      -1.23013810
O        0.24948000       4.35719000       4.45045000      -1.32752866       0.48737363       0.54368914
O        2.02078000       2.94282000       5.93830000       0.20175973       0.99030180       0.45776466
Zn       0.97672000      -0.16523000       1.33421000       0.87130474       0.95918198       0.96251494
Zn       3.26429000       3.07884000       7.52361000      -0.02929092      -0.69579286       0.02033519
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-95.99930967 magmom=11.9987948 free_energy=-95.99930967 stress="-0.03286274074684089 -0.004165334741102222 0.01405531187863405 -0.004165334741102222 0.011740891968956137 0.030428913926890826 0.01405531187863405 0.030428913926890826 0.0009356472504582436" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.32615000      -1.59815000       4.58990000      -3.01969150       2.08082931      -1.97534347
Cr       2.04421000       1.44062000       4.46820000      -1.40647690      -0.57166932       0.19063084
Cr       0.08281000       3.06169000       3.08578000      -2.77137668      -1.57186272      -2.39693191
Cr       0.06040000       3.14844000       5.99413000      -1.85388211      -2.97742000       1.18243573
O        1.90494000      -0.20834000       3.25723000       1.40187900       1.48035115      -0.85622782
O        4.14022000      -1.26282000       4.40543000       1.62993507      -0.35402100       1.05213041
O        3.90454000       1.38203000       4.48460000       3.13570746       0.69383514      -0.03983551
O        1.94741000       2.90598000       3.04846000       1.89570285       0.19788626       0.90233979
O        2.24332000       0.19216000       5.96170000       0.51663908      -1.77201950      -0.38623176
O        0.09496000       1.56412000       4.61531000      -0.10794101       1.49021159      -0.60617005
O        0.12576000       4.22951000       4.49444000       0.03757731       3.17742248       0.66339680
O        2.01101000       3.08967000       5.88876000       0.65466076      -1.44230437       0.91701080
Zn       0.95188000      -0.03606000       1.33472000      -0.00501878       0.20288121       1.33929007
Zn       3.21368000       3.01211000       7.48986000      -0.10771456      -0.63412023       0.01350608
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.32230516 magmom=11.9977292 free_energy=-97.32230516 stress="0.028787105323613022 0.007584337614371461 -0.0015717496543811759 0.007584337614371461 0.0128214918962822 0.019903895298432756 -0.0015717496543811759 0.019903895298432756 0.0166722968386982" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.27639000      -1.52153000       4.49960000      -1.95300874      -1.46809932       1.02511483
Cr       2.09901000       1.31571000       4.44771000      -0.42314539       3.48837180       0.96468923
Cr       0.00660000       3.05630000       3.11345000       0.61669172       1.14298537      -1.04579651
Cr       0.03769000       3.02202000       6.01608000       0.01814354       1.33949060      -0.48797139
O        2.12712000      -0.13021000       3.21769000       0.74099415       0.68709603      -1.77173713
O        4.23276000      -1.16490000       4.52969000       0.03205508      -1.79485194       0.26550909
O        4.10745000       1.51820000       4.43601000      -0.54688042      -1.85461678       0.53447580
O        2.00216000       2.93057000       3.12305000       0.27255485       0.37179294       0.72683475
O        2.30149000      -0.03272000       5.91879000      -0.83960304       0.17402821      -0.32408672
O        0.03668000       1.69740000       4.48147000       0.52612069      -0.95159438       0.80581754
O        0.05337000       4.46282000       4.60938000       1.56537747      -1.80951334      -0.54224288
O        2.03778000       3.03326000       5.89409000      -0.17545683      -0.55250937      -0.81293034
Zn       0.94089000       0.07556000       1.39333000       0.81363563       0.15868768       0.40993978
Zn       3.17046000       2.94041000       7.46663000      -0.64747871       1.06873251       0.25238397
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.54450041 magmom=11.999591 free_energy=-97.54450041 stress="0.013512377979395368 0.010950284146101054 9.298784420260091e-05 0.010950284146101054 0.005153187103602505 -0.02525351682500347 9.298784420260091e-05 -0.02525351682500347 0.014677459285517495" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.14742000       4.47167000       4.47050000       1.27227737       0.06304437       0.66519341
Cr       2.11112000       1.38750000       4.47018000       0.36509201       1.30822070       0.03724868
Cr       4.21381000       0.08159000       6.07443000       1.08677614      -0.75562770      -0.50993214
Cr       0.03396000       2.97939000       0.02442000       1.30012985       0.20154497       0.07947495
O        2.38163000       0.04524000       3.02407000      -2.13156877      -0.74096664       0.52092793
O        0.01564000       1.70360000       1.63822000      -1.21251494       0.43278174      -0.92524393
O        4.19123000       1.33042000       4.48440000      -0.22706487       0.76514274       0.55995210
O        2.07716000       2.99367000       3.28498000      -0.08532060      -0.60956512      -2.36794821
O        2.25491000      -0.13456000       5.80929000      -0.67361752       1.49374600       0.95362189
O        0.10681000       1.70683000       4.48809000      -0.42210298      -1.53113629       0.19737584
O        0.21615000       4.38258000       4.59004000      -1.40285036       0.53458668      -0.63280498
O        2.01728000       2.90712000       5.78770000       0.83757947       0.17500043       1.14166779
Zn       0.96712000       0.14268000       1.45437000       1.14679014      -1.88733492      -0.06601296
Zn       3.11874000       2.92580000       7.46239000       0.14639507       0.55056304       0.34647963
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.89622302 magmom=11.9973469 free_energy=-97.89622302 stress="0.02081731389473537 0.0033563473091468045 -0.0022242928112510877 0.0033563473091468045 0.029076259967355533 -0.008279019221599168 -0.0022242928112510877 -0.008279019221599168 0.015083705495548322" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.10222000       4.46609000       4.49041000       0.69257227       1.15714317      -0.36008573
Cr       2.13834000       1.52467000       4.48602000       0.27489387      -2.05358578      -0.95351032
Cr       0.00236000       3.04042000       3.01690000      -0.48133062      -2.00758248       0.47916059
Cr       0.07868000       2.96463000       6.01963000      -1.17141729      -0.29916091      -0.31994272
O        2.31076000       0.06072000       3.01536000      -0.34544513      -0.44068698       1.09463721
O        4.04764000      -1.32484000       4.54848000       1.04458901      -0.49402268      -0.21768710
O        4.17542000       1.26618000       4.58014000       0.30518489       1.79197362      -1.25862026
O        2.08151000       2.97803000       3.10008000      -0.88941062       0.21416968       0.79225180
O        2.13696000       0.03361000       5.81992000       0.64254158      -0.47885448       0.27074441
O        0.14044000       1.51325000       4.54602000      -0.17778519       1.19460261      -0.39623840
O        0.16877000       4.30244000       4.46878000      -0.70508831       0.50078378       0.74211475
O        2.09001000       2.87694000       5.84346000      -0.53569172       1.36534381       0.08910468
Zn       1.04248000       0.11612000       1.50298000      -0.01358768      -0.57476771      -0.06509767
Zn       3.08504000       2.94681000       7.47724000       1.35997494       0.12464435       0.10316876
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.72679103 magmom=12.0052636 free_energy=-97.72679103 stress="0.0072564739237018835 0.001592952341749712 -0.0008487604751846845 0.001592952341749712 0.031686972522823625 0.023295401789949776 -0.0008487604751846845 0.023295401789949776 0.018593752101516123" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.09075000      -1.45961000       4.50520000      -1.89949962      -0.26051953       0.13237336
Cr       2.18407000       1.56391000       4.46177000      -0.36457183      -0.32007517       0.68425151
Cr       0.00353000       2.89599000       2.96428000      -1.91940819       1.40839385       0.30775585
Cr       0.05753000       2.93918000       5.99748000      -1.25639177       1.23266325      -0.42945918
O        2.15019000      -0.01640000       3.26829000       0.66528494       0.80241461      -1.88501358
O        4.00297000      -1.38498000       4.39846000       1.76677245      -0.46541861       1.02919280
O        4.17255000       1.44961000       4.49180000       0.03914875      -1.18772248      -0.20690488
O        1.88002000       2.97538000       3.04774000       1.94509765       0.29494456       0.49408250
O        2.17850000       0.15119000       5.84786000       0.55577442      -1.30099062       0.21413696
O        0.17025000       1.55999000       4.53291000      -0.67966549       0.31287250      -0.40947885
O        4.21170000       1.25290000       7.44902000       0.82398045       0.42974729       0.44643640
O        2.03025000       3.09811000       5.84954000       0.02787523      -0.69013765      -0.06771372
Zn       1.13751000       0.03904000       1.55367000      -0.31540682      -0.06807113      -0.22599197
Zn       3.12420000       2.98020000       7.50303000       0.61100982      -0.18810087      -0.08366720
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.90510724 magmom=11.9987437 free_energy=-96.90510724 stress="0.00839810858261152 0.0009642676156568718 -0.0075247941852878645 0.0009642676156568718 0.009522572325629083 0.01736397345263272 -0.0075247941852878645 0.01736397345263272 -0.010858771913244485" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.97607000      -1.39200000       4.52141000       0.08068998      -1.54916571      -0.71044453
Cr       2.21192000       1.57355000       4.47364000      -1.30785541       1.26537074       0.89887663
Cr       4.16302000      -0.19063000       5.92030000       2.92874653       2.50102930      -0.18913018
Cr       4.19120000      -0.02331000       8.94842000       0.18325720       0.21376142       0.85996874
O        2.12916000       0.05501000       3.26329000       0.68055877      -0.08605234      -1.07288215
O        0.01020000       1.53487000       1.41019000      -1.12103312       0.56801474       0.12083812
O        4.13589000       1.42295000       4.32555000       0.46423590      -0.44813137       1.06624118
O        1.90493000       3.03980000       3.18333000       1.03298949       0.24112986      -1.06858813
O        2.34035000       0.02715000       5.85606000      -2.67231685       0.23065623       0.06164501
O        0.10747000       1.72338000       4.44927000      -0.33569799      -2.52340092       0.79875611
O        4.15935000       1.27139000       7.50940000       0.38615587       1.36494884      -1.00587101
O        1.89323000       3.21923000       5.79496000       1.37971556      -1.98654729       1.36576837
Zn       1.23207000      -0.06311000       1.59893000      -1.01549686       0.04711776      -1.16696338
Zn       3.21650000       3.01226000       7.53000000      -0.68394906       0.16126875       0.04178522
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.33406227 magmom=11.9983853 free_energy=-96.33406227 stress="-0.0041654451346741315 -0.008876613823573777 -0.0008626124810820859 -0.008876613823573777 0.0061807604114553815 -0.04271636874580464 -0.0008626124810820859 -0.04271636874580464 0.002366054853619794" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.84838000       4.56911000       4.51424000       3.96317287      -0.58227185      -0.46090271
Cr       2.16746000       1.64882000       4.53488000      -0.57803521      -1.20249211      -0.30748071
Cr       4.19337000      -0.14984000       5.88004000       0.69163596       1.40931251       0.72198005
Cr       4.09927000       0.03086000       2.93011000       3.04851474      -1.62434455       0.10206645
O        2.26702000       0.18384000       3.10087000      -2.04028507      -0.81946408       1.34732217
O        0.08027000       1.62246000       1.48563000      -1.12947289      -0.56797194      -0.90572216
O        4.11578000       1.27153000       4.37323000       0.54609305       1.40718068       1.70066972
O        2.15731000       3.13181000       3.20430000      -1.60224664      -0.66228055      -0.27679645
O        2.17046000      -0.10572000       5.83386000       0.38112679       1.40292747       0.21420875
O        0.00904000       1.60476000       4.43963000       1.57716903       2.01546252      -0.01004809
O        0.01206000       4.44607000       4.43393000      -1.14779124      -1.67038528      -0.27620325
O        1.94066000       2.99131000       5.90583000      -0.13977075       0.96938485      -0.46705093
Zn       1.27702000      -0.17875000       1.57859000      -1.74605834       0.46005898      -1.17906251
Zn       3.28113000       3.05526000       7.56074000      -1.82405230      -0.53511665      -0.20298033
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.75718754 magmom=12.0003801 free_energy=-96.75718754 stress="0.03562873611368578 -0.0010624682060021732 0.005410977708357284 -0.0010624682060021732 -0.01838912328859767 -0.011023846179443639 0.005410977708357284 -0.011023846179443639 -0.01775580982812953" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.93192000       4.50548000       4.48245000       2.70842035       1.60157139       0.47050261
Cr       2.08954000       1.65673000       4.57686000       1.44385769      -3.02170338      -0.78568982
Cr       0.04840000       2.97094000       2.87614000      -0.83527406      -0.89957916       1.31268322
Cr       4.15470000       0.01000000       2.94226000       0.11441484       0.60879515       1.50961894
O        2.17443000       0.12041000       3.21920000      -0.26361623      -0.68030699      -1.03379203
O        4.13604000      -1.28323000       4.43056000      -0.53959193      -1.11148372      -0.18212891
O        4.14243000       1.34135000       4.67226000      -0.50174336       1.33161997      -2.80302895
O        2.11100000       3.08307000       3.19150000      -0.55790586      -0.42198368      -0.98197882
O        2.02280000      -0.01699000       5.77157000       0.95460604       0.24473892       0.52521826
O        0.16764000       1.78989000       4.44840000      -1.49379477      -1.72280321       0.09349312
O        0.00689000       4.33279000       4.32141000      -0.32104905       0.63093701       1.51269061
O        1.97810000       2.92149000       5.94081000      -0.29408339       2.29974662       0.53103060
Zn       1.22915000      -0.28078000       1.49022000      -0.41634878       1.42982231       0.47126928
Zn       3.26700000       3.08592000       7.58194000       0.00210852      -0.28937124      -0.63988812
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.6041149 magmom=11.9997609 free_energy=-96.6041149 stress="-0.03543368357332106 -0.009566010894820816 0.00631258819327293 -0.009566010894820816 0.0035621477594338395 0.044926120738211194 0.00631258819327293 0.044926120738211194 0.011945856799759888" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.15831000      -1.47304000       4.47462000      -4.48413378      -0.54384536       0.64737906
Cr       2.07650000       1.52014000       4.56908000      -0.46307615       1.33849254      -1.34655284
Cr       0.07996000       3.06391000       2.92764000      -2.87774497      -0.64416768       0.76681895
Cr       4.23079000       0.00688000       3.02277000      -1.34939407       1.46486250      -0.89266616
O        2.02816000      -0.04892000       3.19903000       1.00778156       1.13608977      -1.06638628
O        3.92202000      -1.32139000       4.36884000       4.42748329      -0.29781243       1.10524356
O        4.03137000       1.49518000       4.58946000      -0.10121766      -1.70777761      -0.81202020
O        1.93720000       2.96610000       3.09853000       1.94445364       0.47511244       0.29763197
O        2.09693000       0.09411000       5.77700000       0.85224487      -1.33653075       1.28556923
O        0.14103000       1.77713000       4.49370000      -0.98454817      -1.32927667       0.00525264
O        4.19437000       1.28426000       7.46559000       0.66641658       1.27561424       0.34140794
O        1.94955000       3.19790000       5.96597000       0.61715647      -1.07670450      -0.15609927
Zn       1.16566000      -0.30328000       1.41776000       0.67366702       1.80513634       0.28782508
Zn       3.24125000       3.09478000       7.57161000       0.07091137      -0.55919283      -0.46340370
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.48863502 magmom=12.004233 free_energy=-97.48863502 stress="0.00879772081742263 -0.009240858777858907 0.007606942787565111 -0.009240858777858907 0.02455997376266296 0.014834763503247346 0.007606942787565111 0.014834763503247346 0.02571366768504528" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.18283000      -1.46824000       4.49183000      -0.41269020      -0.49317457      -0.23934713
Cr       2.03738000       1.45508000       4.49764000      -1.00996081       1.17300615      -0.47492991
Cr       4.22551000       0.09279000       6.01518000       0.89305442      -1.21716255       0.24475529
Cr       4.22895000       0.05822000       3.04081000      -0.32504326      -1.58361989      -1.23714932
O        2.12003000      -0.03148000       3.08708000       0.58870116       0.06962347       0.65184935
O        4.23706000      -1.36139000       4.49429000      -0.75064100       0.26448556       0.10391706
O        3.94905000       1.33680000       4.39230000       1.73142264       1.29463272       1.76330529
O        1.98544000       2.97150000       3.12768000      -0.15821052       0.50237509       0.71738245
O        2.31532000       0.01260000       5.88560000      -1.17610233       0.11689521      -0.65879677
O        0.01736000       1.62850000       4.54297000       1.29245756       1.64603623      -0.19297450
O        0.05168000       4.41983000       4.62676000       0.54124660      -0.04161399      -1.41564371
O        1.97101000       3.24190000       5.91245000       0.44584948      -1.88574523       0.25077119
Zn       1.13346000      -0.23691000       1.37991000      -0.75693880       0.95673764       0.68450958
Zn       3.21802000       3.06916000       7.54053000      -0.90314493      -0.80247583      -0.19764887
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.48641784 magmom=11.9997362 free_energy=-97.48641784 stress="0.006183070724782854 -0.004035041396854217 0.005203048822318704 -0.004035041396854217 0.013494944645493607 -0.018080188927944694 0.005203048822318704 -0.018080188927944694 0.013381740815375654" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.16034000      -1.49920000       4.50915000       1.54900436       0.18104101       0.78025645
Cr       1.97775000       1.47095000       4.41078000       3.06746229       0.20959107       1.77139323
Cr       4.19417000       0.05391000       6.09413000       1.47589865       0.51711006      -1.92288763
Cr       4.22244000       0.04257000       3.00099000       1.80332521       0.09017337       1.57295746
O        2.30441000       0.00939000       3.13511000      -1.38889484      -0.53095754      -0.59999036
O        0.15155000       1.68579000       1.61278000      -1.53532715      -0.26971806      -0.72392078
O        4.13406000       1.33041000       4.49735000      -0.46099110       0.41586410       0.25339157
O        2.00896000       3.05537000       3.27677000       0.30441516      -0.57618754      -2.16094687
O        2.29765000      -0.05434000       5.83951000      -1.29486782       0.62654682       0.17340006
O        0.10552000       1.75518000       4.54207000      -1.60924698      -1.59311394      -0.15346626
O        0.22135000       4.47729000       4.53359000      -1.55225040      -0.08851836       0.15039223
O        2.03048000       2.97092000       5.85494000       0.04058167       0.21887252       0.12629414
Zn       1.07756000      -0.13229000       1.38459000      -0.10828189       0.75002246       0.69479741
Zn       3.16212000       3.01645000       7.50588000      -0.29082715       0.04927402       0.03832934
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.7946143 magmom=11.9980367 free_energy=-97.7946143 stress="0.04825165353579974 0.00031509107887738816 0.003644379479888114 0.00031509107887738816 0.016224049254333 -0.01510100996101116 0.003644379479888114 -0.01510100996101116 0.009250766780381172" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.20254000      -1.52484000       4.55374000      -0.74253841       0.29977097      -1.01399359
Cr       2.07898000       1.49816000       4.41576000       0.61706759      -1.52758002       0.23582695
Cr       0.01317000       3.03341000       3.05890000      -0.48499021       0.49136695      -0.13540123
Cr       0.06214000       3.00970000       6.03496000      -0.47618931       0.25023780      -0.10018157
O        2.30537000      -0.03182000       3.15748000      -0.30989350       0.22048493      -0.51828785
O        4.19046000      -1.27028000       4.57816000       0.17847345      -0.99168827      -0.33575684
O        4.21942000       1.38520000       4.66682000      -0.79761261      -0.10572141      -1.78236636
O        2.05498000       3.03763000       3.12401000      -0.20344650      -0.36241012       0.32290825
O        2.07408000      -0.00457000       5.77579000       1.20381575       0.18880423       0.75196998
O        0.02615000       1.68423000       4.50662000       0.37578926      -0.45375406       0.03064694
O        0.18285000       4.42479000       4.45955000      -0.29482695      -0.58159856       1.07267076
O        2.06428000       2.77719000       5.80876000      -0.30233948       2.32270912       0.89001121
Zn       1.01591000       0.01279000       1.42969000       0.39644391       0.17440334       0.63800163
Zn       3.09188000       2.96509000       7.47353000       0.84024699       0.07497511      -0.05604829
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.31360451 magmom=12.0048941 free_energy=-97.31360451 stress="-0.006294483397819408 0.010202898805150261 0.0013378913049734097 0.010202898805150261 0.017274395956533482 0.023094034178032616 0.0013378913049734097 0.023094034178032616 0.014285086302515095" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.18305000      -1.51900000       4.54659000      -3.13553520       0.50095443      -1.16463528
Cr       2.23560000       1.45136000       4.46129000      -3.24681182       0.52765120      -0.63507804
Cr       0.05840000       3.04027000       2.99527000      -1.48186842      -1.41948204       1.42353610
Cr       0.11631000       2.98224000       6.07056000      -2.47121487      -0.69588125      -2.08237045
O        2.24890000      -0.04174000       3.13095000       0.08099527       0.13879105      -0.01761208
O        4.02125000      -1.34477000       4.47988000       2.26958606       0.22158438       0.79953755
O        4.13682000       1.36552000       4.52630000       1.50526558       0.54917969      -0.12643344
O        2.00336000       2.91976000       3.04994000       0.36361982       0.38912725       1.00641907
O        2.09833000       0.07434000       5.80432000       1.06729841      -0.86614452       0.90078871
O        0.03223000       1.55509000       4.46996000       1.00343119       0.71352888      -0.00466442
O        0.08220000       4.21471000       4.56796000       0.48607879       1.47320287      -0.60898847
O        2.02349000       2.97972000       5.82389000       0.90868796      -0.41592220      -0.03611245
Zn       0.97099000       0.18376000       1.51681000       1.15690011      -1.39805586       0.10265529
Zn       3.06398000       2.91151000       7.43298000       1.49356710       0.28146611       0.44295790
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.1499852 magmom=11.9984493 free_energy=-97.1499852 stress="-0.003202770664221641 0.016055974669730997 -0.006438593664442017 0.016055974669730997 0.007991026503437042 0.021443597418644846 -0.006438593664442017 0.021443597418644846 0.011556778759357116" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.00387000       4.52067000       4.46650000       1.77015242      -0.05353982       0.59315552
Cr       2.23497000       1.41463000       4.48557000      -0.52466231       1.50169722       0.51911097
Cr       0.03078000       2.96936000       3.01376000       0.15706311      -0.18935916      -0.31227068
Cr       0.03923000       2.91398000       5.98182000       0.06404876       0.49427361      -0.27532073
O        2.22258000      -0.01362000       3.13938000      -0.01386117      -0.30480466      -0.42498430
O        4.10873000      -1.29796000       4.50164000      -0.86056576       0.12423966      -0.16671752
O        4.22034000       1.37353000       4.32486000       0.00699540       0.17150666       1.54746775
O        1.96897000       2.88007000       3.21223000       1.42277622       1.17930792      -1.54134376
O        2.36247000       0.01227000       5.92727000      -1.85415593       0.18294728      -0.34770559
O        0.24534000       1.56961000       4.44293000      -1.27376343      -0.78937957       0.69604185
O        0.07203000       4.22110000       4.55501000      -0.49595833       1.56389622      -0.97492957
O        2.05684000       3.15969000       5.82004000      -0.07225446      -1.98980636       0.51423118
Zn       0.99551000       0.28581000       1.62217000       1.24682737      -2.54303384      -0.69427916
Zn       3.11625000       2.86947000       7.40970000       0.42735812       0.65205484       0.86754403
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.70779007 magmom=11.9993138 free_energy=-96.70779007 stress="0.005961057935816811 0.015571178724067923 -0.006605607086386965 0.015571178724067923 0.019240141991716177 -0.015860586916635652 -0.006605607086386965 -0.015860586916635652 0.0226104612810488" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.91873000       4.55619000       4.42222000       3.57731237      -0.76005357       1.81424236
Cr       2.18930000       1.47145000       4.52459000       2.03709350       0.83041122       0.27083101
Cr       0.00626000       2.88055000       3.02989000       0.80978214       1.98091283      -1.43286345
Cr       4.19265000      -0.11251000       8.87557000       1.33738077       2.13340691       2.04288314
O        2.23405000      -0.00649000       3.15498000      -0.14727693       0.49188377      -0.20658576
O        4.05455000      -1.21315000       4.48430000       0.42579065      -2.30708122      -0.43528272
O        0.05344000       4.36217000       1.39754000      -1.14553332      -0.25499977       0.58309399
O        2.14635000       3.03771000       3.17049000      -1.09287285      -0.69294232      -0.41025115
O        2.32269000      -0.02146000       5.96060000      -1.47738897       0.40384448      -0.47767158
O        0.24535000       1.52242000       4.51039000      -1.42222611      -0.22793426      -0.58539363
O        0.05028000       4.42282000       4.34821000       0.07808174      -2.51970316       0.65731812
O        2.03164000       2.98546000       5.82707000      -0.71899087       0.13078508      -0.37353249
Zn       1.08359000       0.25804000       1.69055000      -0.91395083      -1.11058331      -1.82622565
Zn       3.19077000       2.87159000       7.43329000      -1.34720128       1.90205330       0.37943781
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.91113416 magmom=12.0000667 free_energy=-96.91113416 stress="0.006256426307728082 0.007948018180193884 -0.0024167029026217085 0.007948018180193884 0.009383396683502524 -0.025226628178994837 -0.0024167029026217085 -0.025226628178994837 0.006153029061850608" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.04382000       4.54228000       4.46989000       0.20245304      -0.74805927       0.07978806
Cr       2.24013000       1.57214000       4.56695000      -1.83159322      -2.00067250      -1.85257142
Cr       0.02166000       2.87960000       2.94666000      -0.40781425      -0.49816886      -0.73008453
Cr       4.17386000      -0.03159000       8.89016000       0.10696452      -0.58153828       0.98917796
O        2.25891000       0.06928000       3.20567000      -0.66479359      -0.06053555      -0.42925475
O        4.05445000      -1.46351000       4.39571000       0.00363727       1.04483087       0.70229332
O        4.11758000       1.28613000       4.60677000       1.31945341       0.62994728      -1.20276984
O        2.11105000       3.10566000       3.08220000      -0.97573293      -1.30211043       0.44674704
O        2.00628000       0.02804000       5.83800000       1.36946001      -0.51419889       0.27554301
O        0.00228000       1.54422000       4.48329000       0.99342019       1.08440407      -0.71186948
O        0.07898000       4.21840000       4.27499000      -0.60319723       1.58343460       2.04342712
O        1.85079000       2.84675000       5.79572000       1.44082245       2.86718752       1.89294694
Zn       1.13995000       0.15176000       1.66818000      -0.51051564      -0.89664311      -1.11760506
Zn       3.21690000       2.95707000       7.48013000      -0.44256404      -0.60787746      -0.38576838
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.99111689 magmom=11.9992039 free_energy=-96.99111689 stress="0.011027961100304679 -0.0010773802261189506 -0.002489348332900103 -0.0010773802261189506 0.008911812876704287 0.028609469090313172 -0.002489348332900103 0.028609469090313172 0.007341947615067833" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.17027000      -1.50790000       4.52152000      -3.40107710      -0.35595928      -0.63415320
Cr       2.19317000       1.58005000       4.54118000      -2.38235504      -0.36563864       0.16022044
Cr       0.01688000       2.88546000       2.85003000      -1.25372337       0.92153392       2.20289631
Cr       4.17594000       0.01786000       2.96833000       0.28888299      -0.55076002      -0.08741062
O        2.21158000       0.09997000       3.21585000      -0.18842448      -0.73612433      -0.60984985
O        4.05867000      -1.50290000       4.42785000       1.24182705       0.65699158      -0.06127789
O        4.10086000       1.30725000       4.58579000       0.93675304       1.11483141      -1.23299859
O        1.89877000       2.94934000       3.11637000       2.19706836       0.46764933      -0.21018742
O        1.97192000       0.00689000       5.72895000       1.24982227       0.15308100       1.29299898
O        4.17819000      -1.24742000       7.36842000       0.72230902      -1.76567143       1.47681172
O        0.04493000       4.20426000       4.49422000      -0.07879908       2.19748176      -1.01514587
O        1.91844000       3.10529000       5.95339000       0.93135932      -0.90984421      -0.67952502
Zn       1.16300000       0.00946000       1.58535000      -0.31492613      -0.36855108      -0.67256003
Zn       3.21516000       3.02293000       7.51037000       0.05128314      -0.45902002       0.07018104
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.73088432 magmom=11.9996573 free_energy=-97.73088432 stress="0.04342423753210218 -0.004573948230714315 -0.0006995994857547732 -0.004573948230714315 0.015131789151869269 0.015472911611718359 -0.0006995994857547732 0.015472911611718359 0.012063770940777417" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.11763000       4.43762000       4.52787000      -0.46434906       1.80109492      -1.26410124
Cr       2.03679000       1.54280000       4.51820000       1.26083692      -0.86960844       0.15988727
Cr       4.21421000      -0.05799000       5.89033000       0.27831735       1.72738855       1.42398217
Cr       4.19281000       0.04333000       3.00544000       0.33955018       0.49449228      -0.54520611
O        2.18293000       0.00666000       3.16719000       0.07768438      -0.05545147       0.00777588
O        4.16377000      -1.34953000       4.47194000      -0.10036642      -0.72413765      -0.41910380
O        4.18532000       1.42098000       4.38218000      -1.28655559      -0.91958250       1.33689208
O        1.97239000       2.89499000       3.15238000       0.00788117       1.30195071      -0.31556297
O        2.20376000       0.00016000       5.80036000       0.28453890       0.19242126       0.26939034
O        0.05160000       1.72526000       4.48931000       0.03628648      -0.30111201       0.11947067
O        0.03444000       4.47902000       4.59227000       1.06812903      -1.66621576      -0.87235095
O        2.09895000       3.17696000       5.92417000      -1.13949709      -1.98487796      -0.14389283
Zn       1.16779000      -0.12153000       1.48432000      -0.06596104       0.90093084       0.05576498
Zn       3.21349000       3.05352000       7.53938000      -0.29649521       0.10270721       0.18705451
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.47303667 magmom=11.9997886 free_energy=-97.47303667 stress="-0.02375279878381808 -0.00455432062562275 0.008384074867658936 -0.00455432062562275 0.021208652896852958 -0.01105410095246348 0.008384074867658936 -0.01105410095246348 0.020030294190646575" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.05501000       4.48156000       4.48194000       3.53898343       0.44186439       0.64490443
Cr       1.98553000       1.46639000       4.49670000       2.89876766       0.22364308      -0.24263645
Cr       4.21539000       0.06387000       5.99643000       2.17204855      -0.54083165      -0.43775573
Cr       4.22238000       0.07723000       3.00844000       0.29497927      -1.30714306       0.27872417
O        2.20757000      -0.06653000       3.14895000      -0.54565227       0.62515451      -0.62943437
O        4.21520000      -1.26290000       4.47772000      -0.33578894      -0.88627905       0.33874996
O        4.04705000       1.35597000       4.43078000       0.58675146       0.95955287       0.84169771
O        2.03164000       3.05127000       3.17953000      -0.54640933      -0.72515254      -0.70486212
O        2.37708000       0.01887000       5.88329000      -3.00285249      -0.35525654      -0.12282965
O        0.13608000       1.66889000       4.61335000      -1.92154105       0.05143036      -1.12932050
O        0.18576000       4.44100000       4.52564000      -2.14806249       0.04434975      -0.19212337
O        2.03780000       2.94112000       5.79956000      -0.04447159       0.87239575       1.14735237
Zn       1.16257000      -0.19067000       1.40220000      -0.61982168       1.00513520       0.71315464
Zn       3.20039000       3.07522000       7.56902000      -0.32693053      -0.40886307      -0.50562108
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.38403387 magmom=11.9976398 free_energy=-97.38403387 stress="0.009380349609954814 -0.006142253870291901 0.012407441765112043 -0.006142253870291901 0.014918231011301 -0.009067446766727905 0.012407441765112043 -0.009067446766727905 0.005110702230763695" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.17219000      -1.43756000       4.46188000      -0.37875517      -1.46542183       0.90195019
Cr       2.08418000       1.41357000       4.47171000      -1.75334342       1.77127016       0.26734826
Cr       0.06251000       3.13420000       3.06721000      -2.21047467      -2.93283654      -1.37637058
Cr       0.02225000       3.02688000       0.03420000      -0.87875406      -0.66548716      -0.22607992
O        2.18908000      -0.02293000       3.08675000       0.23490973       0.23888891       0.03844807
O        4.16240000      -1.29784000       4.53110000       0.00257258      -0.29836563      -0.07732800
O        4.00490000       1.38086000       4.62442000       1.41913836       0.51744920      -1.47193836
O        1.97066000       3.09968000       3.14144000       1.14840058      -0.85611078       0.01022291
O        2.13497000      -0.01437000       5.84302000       1.13620807       0.06355069      -0.82864981
O        4.22063000      -1.30919000       7.51033000       1.05000935       0.11576254      -0.09577489
O        0.09099000       4.35189000       4.46213000       0.09003987       1.86097938       1.80671362
O        1.92568000       2.84503000       5.84725000       1.37510439       1.33788341       0.38786439
Zn       1.11670000      -0.19969000       1.36670000      -1.01211694       1.04380831       1.50459609
Zn       3.16459000       3.07466000       7.56992000      -0.22293868      -0.73137067      -0.84100196
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.61907213 magmom=11.9971355 free_energy=-96.61907213 stress="0.007247267841295916 -0.01196818548658228 0.00714413158412254 -0.01196818548658228 -0.0018236195386131054 0.024572226400571384 0.00714413158412254 0.024572226400571384 0.010003764086881377" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.30775000      -1.44274000       4.48365000      -4.98578250      -2.11956302      -0.45113252
Cr       2.13974000       1.47678000       4.45945000      -0.72242785       1.40120095      -0.17550309
Cr       0.05802000       3.07065000       3.07257000      -1.15905994       1.33965624      -0.69263731
Cr       0.03356000       2.91340000       0.04705000      -0.32986652       2.42942531      -1.06070843
O        2.24188000       0.07005000       3.07887000       0.18947889      -0.94827627       0.00136700
O        4.12306000      -1.37125000       4.56587000       2.57183924      -0.00090134      -0.15036001
O        4.15922000       1.40575000       4.60461000      -1.02872584      -1.62377612      -0.52736003
O        2.01649000       2.97719000       3.15380000       0.29298949       0.81742844       0.45388562
O        2.01812000      -0.01508000       5.62972000       1.06246956       0.82030512       2.97698476
O        4.23778000      -1.23302000       7.37652000       0.71029803      -1.81866963       2.08845686
O        4.19819000       1.45924000       7.65549000       1.52959650      -1.66504011      -0.96219733
O        1.99390000       3.03053000       5.95579000       0.13694331      -0.26199358      -1.54185817
Zn       1.00684000      -0.13396000       1.40191000       1.21444130       1.53501352       0.05358439
Zn       3.10492000       3.03312000       7.51855000       0.51780634       0.09519049      -0.01252174
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.47085425 magmom=12.0036894 free_energy=-96.47085425 stress="0.03681014380958317 0.006919174531747107 -0.0013671003443467549 0.006919174531747107 -0.03574697219174402 0.03553200426902647 -0.0013671003443467549 0.03553200426902647 -0.03066426300457973" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.21194000      -1.55018000       4.50426000      -0.57150351       4.93199194      -1.03345574
Cr       2.16294000       1.61550000       4.45309000       1.01513768      -3.87170831       1.31271871
Cr       4.21349000       0.01873000       6.04760000       0.12914177      -0.25681260       0.43416394
Cr       0.02784000       2.90329000       5.99088000       0.59648726       0.47242100       0.85214497
O        2.35703000       0.00776000       3.14928000      -1.70761149      -0.46456550      -0.36953731
O        0.11537000       1.63178000       1.55901000      -2.06581507       1.18573487       0.28738197
O        4.18237000       1.16074000       4.45364000       0.42400802       2.79373484       1.17080250
O        2.09933000       3.01260000       3.24509000      -0.35358001       0.86640033      -2.72494553
O        2.16672000       0.10592000       5.81282000       0.89906201      -0.74520872       0.53443721
O        0.22092000       1.62511000       4.55098000      -1.25249615      -0.45554570      -1.02787336
O        0.09813000       4.29770000       4.71104000      -0.00965069       1.31521749      -2.63105346
O        2.11591000       3.21259000       5.79135000      -0.02626267      -3.45457662       2.44134206
Zn       0.91824000       0.02063000       1.46343000       1.77914872      -2.25254007      -0.05070468
Zn       3.05700000       2.96900000       7.44455000       1.14393412      -0.06454293       0.80457871
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.90325173 magmom=11.999354 free_energy=-96.90325173 stress="-0.008324992530062015 0.004858190057793659 -0.005644608991663049 0.004858190057793659 0.016857125899461884 -0.022108493345954085 -0.005644608991663049 -0.022108493345954085 0.008645050932701764" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.08483000      -1.46052000       4.49474000       2.08089972      -0.21126424       0.38359995
Cr       2.22156000       1.55893000       4.48986000       0.06030791      -1.42564278      -0.69082459
Cr       4.17786000      -0.02542000       6.03607000       4.06623095       0.04704203       0.16634642
Cr       0.03729000       2.94944000       5.97172000       0.39080475      -0.03182469       0.24850170
O        2.26515000      -0.09629000       3.18164000      -0.13510968       1.66195384      -0.76012002
O        4.23605000      -1.20968000       4.56209000      -0.75755181      -1.97405672      -0.85456516
O        4.21916000       1.31507000       4.47857000      -0.17486993       0.76765297      -0.14853744
O        2.09524000       3.14404000       3.05940000      -0.35449386      -1.36661696       1.14783387
O        2.37766000       0.10593000       6.04970000      -3.38094493      -0.37641713      -1.14729871
O        0.26905000       1.46909000       4.60828000      -1.06690618       0.92493279      -0.70950155
O        0.22242000       4.25840000       4.41380000      -1.91202625       1.19891453       1.63180256
O        2.16412000       2.94911000       5.80794000      -1.19210693       1.04674726      -0.43335762
Zn       0.91593000       0.07968000       1.51708000       0.90207377      -0.49126356       0.17816862
Zn       3.07259000       2.91162000       7.42058000       1.47369250       0.22984267       0.98795198
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.78841907 magmom=12.0004442 free_energy=-97.78841907 stress="0.005116261649047775 0.0028824055600649547 -0.0033171547824398266 0.0028824055600649547 0.029400200701018744 -0.01432610834661856 -0.0033171547824398266 -0.01432610834661856 0.039169026376545665" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.07007000      -1.38284000       4.48141000      -0.28698090      -1.76826320       0.34725521
Cr       2.25061000       1.44472000       4.49486000      -2.14930071       1.50374588       0.24382352
Cr       0.06367000       2.94911000       3.03399000      -1.17768977       0.44173053      -0.43804923
Cr       0.05557000       2.97790000       5.97447000      -0.81969218       0.21024582      -0.32616187
O        2.20285000       0.04723000       3.14226000       0.53643712      -0.18626356      -0.51041700
O        4.00579000      -1.30419000       4.47088000       1.46376660      -0.16508250       0.33738612
O        4.17771000       1.48243000       4.50374000       0.28501232      -1.92948078      -0.14671531
O        2.01477000       3.02565000       3.11857000       0.56873938      -0.20317009       0.01093810
O        2.20244000       0.02327000       5.96391000       0.58674548      -0.17133862      -0.89701927
O        0.15366000       1.56602000       4.51046000      -0.23057770       0.23339498      -0.21713251
O        0.09230000       4.37569000       4.41090000       0.42207717      -0.75885995       0.89708379
O        1.99972000       2.86651000       5.79355000       0.50532378       1.60783254       0.79652968
Zn       0.96332000       0.09596000       1.56144000       0.54031265       0.21250898      -0.26706519
Zn       3.14407000       2.88419000       7.44416000      -0.24417325       0.97299997       0.16954395
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.46865021 magmom=11.9990598 free_energy=-97.46865021 stress="0.00868953391858157 0.00604567021778377 -0.002045675256678917 0.00604567021778377 -0.0041454359736466835 0.014617712526791105 -0.002045675256678917 0.014617712526791105 0.004481335507451689" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.06295000      -1.42653000       4.47585000       0.30636431      -1.93606159      -0.58348417
Cr       2.16153000       1.43976000       4.51207000      -0.82429266       1.67919519       0.25951710
Cr       0.11592000       2.95609000       3.00058000      -2.44580932       0.47018663      -1.26391901
Cr       0.02345000       3.00139000       5.96654000      -1.07039620      -0.47059553       0.62550097
O        2.25548000       0.12826000       3.07858000      -0.55504305      -1.26643500       0.03795754
O        4.03791000      -1.39578000       4.43177000       0.88356896       0.36728015       0.38473415
O        4.13941000       1.27891000       4.50086000       0.72489297       1.09523095       0.36663382
O        2.01711000       2.89783000       3.22052000       0.97676301       1.15573527      -1.26714224
O        2.13073000      -0.05155000       5.72515000       0.37595564       0.93932863       2.42621282
O        0.02747000       1.71843000       4.41484000       0.40503473      -1.97938922       1.15513370
O        0.07165000       4.32776000       4.56820000       0.18194694       0.64620383      -1.48965345
O        1.93315000       3.06433000       5.86191000       1.64115570      -0.69832767       0.18968879
Zn       1.02826000       0.11115000       1.58120000      -0.06025148      -0.91446861      -0.93922814
Zn       3.19745000       2.91144000       7.47551000      -0.53988954       0.91211696       0.09804813
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.69861243 magmom=11.9995537 free_energy=-97.69861243 stress="0.04333562938606075 0.0005546569388562632 -0.002391838883584838 0.0005546569388562632 0.008497231599349024 0.020845249890941362 -0.002391838883584838 0.020845249890941362 0.0072224583730488056" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.08410000       4.41685000       4.46229000       1.46964449       2.06551228       0.30106450
Cr       2.01144000       1.53998000       4.54644000       1.91174969      -1.22109156      -0.13885549
Cr       0.02089000       2.97398000       2.90913000      -0.41434829      -0.62073133       1.77411855
Cr       4.17194000       0.00578000       2.98998000       1.36766573      -0.12417846      -0.06216098
O        2.24291000      -0.03353000       3.10476000      -0.79332625       0.28736481       0.66771485
O        4.22760000      -1.34924000       4.47531000      -1.02156984      -0.28572927      -0.29056484
O        4.18573000       1.23154000       4.53018000      -0.54000332       2.28381259      -0.89938460
O        2.12790000       2.95806000       3.13320000      -1.14761990      -0.25455785       0.26819826
O        2.16401000       0.01160000       5.80571000       0.28604790      -0.21691041       0.25733605
O        0.02773000       1.61356000       4.49956000       0.88611648       0.84726539      -0.13503326
O        0.14461000       4.29025000       4.47173000      -0.88812457       0.46027364      -0.27426600
O        2.10756000       3.14789000       5.91289000      -1.15247603      -1.76929148      -0.63562069
Zn       1.10082000       0.07546000       1.54686000      -0.05069662      -0.88919048      -0.66592275
Zn       3.22502000       2.99637000       7.51662000       0.08694053      -0.56254786      -0.16662358
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.63826279 magmom=11.9982774 free_energy=-96.63826279 stress="-0.005656460587644097 -0.006417449191629099 0.006983232169755052 -0.006417449191629099 0.002155634126202324 -0.020203246152622926 0.006983232169755052 -0.020203246152622926 0.003665664205652601" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.18093000       4.34288000       4.46928000      -0.93978907       1.59330686       0.56120920
Cr       1.97457000       1.57592000       4.57290000       4.11318778      -2.96264647      -1.84492899
Cr       4.12143000      -0.00482000       5.88371000       3.50968322       1.49736415       1.52646072
Cr       4.12727000       0.00790000       3.01804000       1.14627144       1.33546510      -0.61039548
O        2.15053000      -0.16436000       3.28536000       0.27314304       1.82154249      -1.62270603
O        4.22632000      -1.30002000       4.47594000      -0.56227275      -1.31989875      -0.30011610
O        4.11783000       1.49999000       4.43895000      -0.67731852      -1.45997437      -0.10965707
O        2.00788000       3.00837000       3.09796000      -0.16267412      -0.88214118      -0.31845092
O        2.28095000       0.07322000       5.93324000      -1.74830075      -0.67796970      -0.98550326
O        0.16088000       1.64093000       4.60407000      -3.06059432       0.13701268      -0.82587305
O        0.12334000       4.31950000       4.30369000      -0.36703823       0.35499920       1.97545150
O        2.09654000       2.92236000       5.81333000      -0.68730090       1.72138460       1.97006211
Zn       1.18140000      -0.01866000       1.47391000      -0.64517075       0.04862040       1.03856105
Zn       3.25855000       3.07228000       7.55478000      -0.19182607      -1.20706500      -0.45411368
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.04030595 magmom=11.9989675 free_energy=-97.04030595 stress="-0.02491765052099305 -0.0075590273211905805 0.008110114909498497 -0.0075590273211905805 0.026956491194107434 -0.010794370680159161 0.008110114909498497 -0.010794370680159161 0.02268035940497978" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.22052000       4.37386000       4.49201000      -3.09095674       0.40025054       0.25522530
Cr       2.12981000       1.45813000       4.51551000      -4.53040004       1.72911481      -0.15917320
Cr       4.15189000       0.09923000       5.96829000       0.44533154      -1.05703219       0.37999571
Cr       4.15039000       0.07449000       3.01113000       0.44883144      -0.88875824      -0.73534308
O        2.13646000      -0.01000000       3.22778000      -0.04864505      -0.65985892      -1.18852725
O        4.06750000      -1.40762000       4.42902000       1.63793752       0.49105654       0.53252995
O        3.94056000       1.50989000       4.32563000       3.21139240      -0.30448527       1.36265930
O        1.82238000       2.93086000       3.11631000       1.98079682       0.48671159      -0.10618892
O        2.19855000       0.01263000       5.81505000       0.07737406      -0.75480306       0.03956315
O        4.16680000      -1.21136000       7.53976000       0.52608004      -0.69191937      -0.75163723
O        0.04265000       4.37991000       4.48524000       0.25844077       0.43018227       0.01466817
O        1.90035000       2.91075000       5.92253000       1.12158256       0.77888305      -0.22986207
Zn       1.23480000      -0.12969000       1.44374000      -1.04610459       0.72478651       0.83481755
Zn       3.28384000       3.08908000       7.57265000      -0.99166073      -0.68412828      -0.24872738
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.49254603 magmom=11.9983475 free_energy=-96.49254603 stress="0.021100573545455643 -0.006159625769019336 0.0018962114978828184 -0.006159625769019336 -0.0056381116618026235 0.00889439007846993 0.0018962114978828184 0.00889439007846993 -0.005875942382244504" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.11750000       4.42913000       4.52087000       0.55883236      -0.28644203      -0.86320253
Cr       2.10316000       1.40763000       4.42638000      -1.06150835       1.76054760       0.54351587
Cr       0.00193000       3.14805000       3.07363000      -1.38044615      -1.09521574      -2.71673316
Cr       4.20083000       0.08582000       2.97229000      -0.79235232      -2.05875323       1.47212504
O        2.17717000       0.08089000       3.01575000       0.40216908      -0.65508921       1.44808855
O        4.07179000      -1.40634000       4.46783000       0.53504659       0.49319309      -0.04605859
O        4.13029000       1.35805000       4.46952000      -0.63520136       0.40481507       0.60915593
O        1.94497000       2.94397000       3.17117000       0.47589027       0.42391168      -0.02095678
O        2.10703000      -0.11493000       5.67108000       0.58489223       2.25111713       1.92662960
O        4.01815000      -1.15298000       7.37593000       1.59462395      -1.44554335       1.67418827
O        0.02881000       4.46644000       4.65630000       0.62166393      -0.01223776      -1.90620279
O        1.87906000       3.09513000       5.98101000       1.49008075      -1.08211830      -0.88439206
Zn       1.23212000      -0.20372000       1.44899000      -1.21509793       0.99251883      -0.94205453
Zn       3.25806000       3.07164000       7.57674000      -1.17859304       0.30929622      -0.29410284
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.2721016 magmom=11.9995975 free_energy=-97.2721016 stress="0.037956561798807645 -0.006430199908207274 0.009203555381202077 -0.006430199908207274 -0.010373623734255405 0.027252398364293995 0.009203555381202077 0.027252398364293995 -0.008982521079863208" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.05931000       4.49439000       4.52694000       2.59000716       1.67334488      -0.11503189
Cr       1.99341000       1.46974000       4.37645000       1.49874202       0.74219009       2.06251263
Cr       0.01132000       3.09729000       3.04130000      -0.79102348      -1.95201390       0.03999554
Cr       4.22787000      -0.01476000       3.01476000       1.11140233       0.71165399       0.74768033
O        2.28932000       0.03949000       3.09062000      -1.19456726      -0.42040656      -0.23286995
O        4.15044000      -1.27722000       4.50415000       0.04283101      -0.91095989       0.36379827
O        0.00575000       4.27174000       1.66365000      -0.85912324       1.93407798      -2.89725586
O        2.12142000       3.04244000       3.23934000      -0.99219178      -0.34620742      -1.32763404
O        2.16237000       0.08292000       5.79357000       0.28919888      -0.32356241       0.19327199
O        4.23243000      -1.27254000       7.48028000       0.72315040      -0.43175082       0.06285315
O        0.13529000       4.45193000       4.49547000      -1.06998221      -0.20406307       0.47227332
O        2.06548000       3.09649000       5.82234000      -0.72355019      -1.34705357       0.84044988
Zn       1.16808000      -0.21716000       1.42130000      -0.41711933       1.21152003       0.43893324
Zn       3.17097000       3.06317000       7.56294000      -0.20777431      -0.33676932      -0.64897662
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.12875735 magmom=11.996899 free_energy=-97.12875735 stress="0.0006812014267534618 -0.008182342096250367 0.008569876380510471 -0.008182342096250367 0.013160181996334371 -0.007933183149092174 0.008569876380510471 -0.007933183149092174 0.006353559344110984" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.13089000      -1.38985000       4.53001000      -0.51441060      -1.72932697       0.25169929
Cr       2.01653000       1.55954000       4.42773000       4.41868446      -0.81425776       0.15651915
Cr       4.21878000      -0.01278000       5.97913000       1.26726959       1.91185228       1.51363829
Cr       0.05412000       2.91827000       0.09527000       0.13612808       1.72263929      -1.91408046
O        2.26324000      -0.03812000       3.20075000      -0.30980848       0.74821865      -1.31765848
O        4.19925000      -1.29079000       4.56981000      -0.19417936      -1.83749365      -0.19089288
O        4.15973000       1.36766000       4.45426000      -0.35670537      -0.63295644       0.20169169
O        2.06622000       3.09416000       3.14932000      -0.68066584      -0.18910224      -0.10268604
O        2.29119000       0.22898000       5.92149000      -0.87696373      -1.70041993      -0.45531584
O        0.21822000       1.58039000       4.63024000      -3.38864076       0.14668953      -0.94377569
O        0.13773000       4.35085000       4.39979000      -0.24551975       0.42336447       1.32521936
O        2.10240000       2.94840000       5.76740000      -0.51034323       1.50707843       1.32117930
Zn       1.08887000      -0.16514000       1.40976000       0.30295945       1.16147498       0.74143829
Zn       3.08069000       3.03966000       7.51678000       0.95219555      -0.71776063      -0.58697599
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.41319757 magmom=11.996437 free_energy=-97.41319757 stress="-0.018250180997772803 0.0023200615348786895 0.002746642606607682 0.0023200615348786895 0.04135593658638912 -0.02089576154424435 0.002746642606607682 -0.02089576154424435 0.03336877328375007" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.16514000      -1.38329000       4.52700000      -1.51700825      -1.58192237      -0.53513701
Cr       2.22468000       1.59268000       4.49527000      -3.21063544      -1.05011875      -0.76414332
Cr       0.00459000       2.97627000       3.01197000      -0.37497913      -0.17543273       1.12460951
Cr       0.10448000       2.93993000       6.05368000      -2.54196252      -0.64927392      -1.70743076
O        2.20207000      -0.00130000       3.14633000       0.47823876       0.34645302       0.05906079
O        4.16661000      -1.49577000       4.58653000      -0.31354938       1.58356104      -0.41693297
O        4.05485000       1.35062000       4.31911000       2.41614103       0.58197639       1.84829477
O        1.89582000       3.08187000       3.10555000       1.85438887      -0.35559785       0.48578217
O        2.29606000       0.05436000       5.88193000      -0.64023413       0.18434963      -0.19460627
O        0.01049000       1.57109000       4.57834000       1.26486658       0.76424005      -0.51728682
O        0.11057000       4.30822000       4.53960000      -0.14933327       0.62026320      -0.15630987
O        2.00463000       3.02401000       5.87944000       0.90093603       0.08081927      -0.67328374
Zn       1.03565000      -0.06703000       1.43748000       0.66049967      -0.10947731       0.44640168
Zn       3.05130000       2.98486000       7.45608000       1.17263119      -0.23983967       1.00098185
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.63890168 magmom=11.9987844 free_energy=-97.63890168 stress="0.02598655990199804 0.0012820031720188238 -0.001359357121883675 0.0012820031720188238 0.00613504276144784 0.017065865151837823 -0.001359357121883675 0.017065865151837823 0.003069280181822012" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.10607000      -1.47309000       4.48650000      -0.11258349       0.42404425      -0.47952133
Cr       2.28635000       1.55361000       4.51408000      -1.37323635      -0.92330241      -0.08882333
Cr       0.02151000       2.97886000       3.10646000      -0.87384692       0.96615319      -3.10044004
Cr       0.01619000       2.94934000       5.92765000      -0.71826991       0.40501827       2.52946773
O        2.25189000       0.08847000       3.13490000      -0.18561309      -0.34709364      -0.20334040
O        4.05410000      -1.37664000       4.50610000       1.29769720       0.06054558      -0.12995748
O        0.02443000       4.34312000       1.52887000      -0.63184735      -0.24049777       0.12576764
O        2.00407000       2.98368000       3.19616000       0.61301791       0.23536352      -0.79419871
O        2.21058000      -0.08107000       5.78091000       0.18672313       1.89151605       1.45708403
O        0.02008000       1.71685000       4.43135000       0.58481266      -2.43193892       1.51580162
O        0.08296000       4.36025000       4.62805000      -0.19346972       0.63440726      -1.52598208
O        1.99762000       3.09881000       5.84329000       0.57217352      -1.31862728       0.15265659
Zn       1.01952000       0.03165000       1.48973000       0.47686436       0.07083816      -0.06479087
Zn       3.08680000       2.91970000       7.44344000       0.35757805       0.57357377       0.60627663
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.98355251 magmom=11.9997109 free_energy=-96.98355251 stress="0.04148969366860955 0.007335868073103767 0.004621248783609763 0.007335868073103767 -0.0037970015671320925 0.01665267354024793 0.004621248783609763 0.01665267354024793 -0.006558825252831951" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.04792000       4.45614000       4.43282000       1.73928669       1.19992976       0.91760979
Cr       2.24569000       1.46158000       4.52213000      -0.68830336       1.18800500       0.46234619
Cr       4.22475000       0.00303000       6.05549000       0.37065308      -1.44130521      -0.25061497
Cr       4.12518000      -0.01764000       8.90908000       3.43344283       0.45072491       0.40344639
O        2.27808000       0.10114000       3.13730000      -1.66332556      -0.91153308      -0.48876808
O        4.09257000      -1.18546000       4.41844000       0.12368171      -2.12514217       1.08746227
O        0.13024000       4.31919000       1.76603000      -1.11797321       1.63913880      -2.64519718
O        2.22686000       2.92123000       3.20086000      -1.20141766       0.52622002      -0.65089862
O        2.18542000       0.07050000       5.87317000       0.30620829      -1.07811168       0.38030656
O        0.17217000       1.59025000       4.49945000      -0.62675472       0.03809840      -0.14749312
O        0.08154000       4.41031000       4.45598000       0.39781894      -1.35851075       0.51524843
O        2.06779000       2.96460000       5.75563000      -0.50566640       0.65889521       1.01725955
Zn       1.02944000       0.13338000       1.54282000      -0.22233809      -0.17301734      -0.26145703
Zn       3.14432000       2.88766000       7.46420000      -0.34531255       1.38660814      -0.33925019
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.25608655 magmom=12.0000448 free_energy=-97.25608655 stress="0.009388748365638366 0.011290392310785116 -0.005376349503651428 0.011290392310785116 0.02152789555921599 -0.007081944470226038 -0.005376349503651428 -0.007081944470226038 0.01894451453476109" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.09552000       4.44654000       4.43200000       0.93233952      -0.45756594       0.82990437
Cr       2.14455000       1.42282000       4.55304000       0.47896075       1.27860349      -0.40450912
Cr       4.20424000      -0.02763000       5.92593000       1.94319747      -0.10153616       0.80417571
Cr       4.16244000       0.02360000       2.95206000       1.57054286      -0.68166214       0.17567708
O        2.12899000      -0.05668000       3.13747000       1.18708495       0.42162119       0.46710882
O        4.14510000      -1.30174000       4.47855000      -1.26056606       0.64126807      -0.55426292
O        4.17296000       1.48457000       4.57085000      -0.26179483      -1.40697611      -0.85888895
O        2.18283000       2.96279000       3.13734000      -1.21726404      -0.49927721      -0.05509290
O        2.28257000       0.07975000       5.99644000      -0.69549102      -1.07237792      -0.83457922
O        0.23304000       1.46859000       4.61801000      -1.78978440       0.89785175      -0.83561143
O        0.17858000       4.19083000       4.35649000      -1.14562065       1.67033510       1.50122504
O        2.03926000       2.92796000       5.81106000      -0.32915339       0.88933502       0.66972320
Zn       1.03076000       0.23566000       1.58570000       0.39014155      -1.66163009      -0.61483855
Zn       3.19943000       2.92260000       7.46972000       0.19740729       0.08201094      -0.29003113
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.29494093 magmom=11.999239 free_energy=-96.29494093 stress="-0.06024235491702913 0.00040453020071930387 -0.0010143783518626664 0.00040453020071930387 0.009291990887101078 -0.009633388379049802 -0.0010143783518626664 -0.009633388379049802 0.02791428511649894" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.18387000       4.40231000       4.47813000      -3.47249740      -0.06615624       0.74134678
Cr       2.02789000       1.45635000       4.56943000       0.19519830      -0.87564557      -0.67296029
Cr       0.03262000       2.94048000       2.85045000      -1.66459161       1.51606552       2.69239684
Cr       0.05975000       3.02420000       5.99252000      -2.96678024      -1.02257357      -0.75851260
O        2.16239000      -0.14857000       3.23530000      -0.45704498       1.50629893      -1.39983819
O        4.01323000      -1.35720000       4.47079000       2.69320784      -0.42041194      -0.51900331
O        3.89983000       1.43292000       4.18348000       2.17293544       0.84911115       2.72468040
O        1.88244000       2.94638000       3.10908000       2.33463582      -0.53144659      -0.30491435
O        2.31866000      -0.09841000       5.92888000      -1.32396504       0.76266767      -0.24851138
O        0.05563000       1.56830000       4.58890000       0.42072553       0.28835128      -0.73562677
O        0.13317000       4.18072000       4.48865000      -0.34241419       1.85274989      -1.17941163
O        1.94699000       3.03306000       5.95576000       1.79669306      -0.97230555      -0.45584995
Zn       1.05372000       0.26625000       1.60508000       1.03981465      -2.03754146      -0.44028184
Zn       3.26856000       2.97033000       7.46304000      -0.42591717      -0.84916352       0.55648628
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.37847791 magmom=12.0062938 free_energy=-97.37847791 stress="0.026804986655313955 0.009784135648024056 -0.007304114451599419 0.009784135648024056 0.009361811479005699 0.0034963938040756615 -0.007304114451599419 0.0034963938040756615 0.020803153901570153" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.11063000       4.37149000       4.54472000       0.18021792       1.15034406      -1.59449994
Cr       1.95899000       1.44157000       4.53394000       2.06031072      -0.37707781      -1.00514116
Cr       0.01068000       2.99567000       2.92702000      -1.32192883       1.17774258      -0.82099480
Cr       0.04214000       2.99658000       5.98961000      -2.00923288       1.20316106      -0.10946529
O        2.16678000      -0.00400000       3.16824000       0.29925819      -0.77491977       0.17433588
O        4.16684000      -1.37352000       4.38933000      -0.74357075       0.30637603       0.78843458
O        3.99084000       1.40867000       4.31312000       0.86871313      -0.17773491       1.79872512
O        1.94940000       2.85543000       3.09581000       0.44708490       0.97689431       0.31215193
O        2.14564000      -0.12115000       5.77450000       0.36263557       0.86632518       1.21709530
O        4.21365000      -1.23756000       7.41515000       0.28679033      -1.33290200       0.73321615
O        0.06528000       4.42427000       4.47679000       1.27982272      -2.09936295      -0.25550110
O        2.04562000       2.96488000       5.93535000      -0.51781389      -0.29998239      -0.73120182
Zn       1.13125000       0.17947000       1.59548000      -0.02342548      -1.50126808      -0.96565943
Zn       3.31299000       2.98397000       7.48497000      -1.16886166       0.88240470       0.45850456
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.98826488 magmom=12.0011116 free_energy=-96.98826488 stress="0.04059810964381787 -0.002614803090752977 -0.0011931461208349696 -0.002614803090752977 -0.010828723971354058 0.020546471408104075 -0.0011931461208349696 0.020546471408104075 -0.01816715083850511" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.04475000       4.40901000       4.53594000       3.16958363       0.20628495      -0.95963181
Cr       2.00950000       1.41260000       4.44453000       0.75238372       2.08604927       0.53907040
Cr       4.14831000       0.09679000       5.97520000       1.01803262      -2.87858264       0.20790972
Cr       4.15558000       0.01766000       2.98776000       2.15904539      -0.20571894       0.37805251
O        2.22965000       0.02294000       3.14973000      -0.40178694      -0.98922920      -0.30106725
O        4.21359000      -1.28977000       4.43771000      -0.93410816      -0.47326364       0.62820439
O        4.20707000       1.37051000       4.71413000      -0.71229154       1.66024151      -3.54569986
O        2.13128000       2.92533000       3.16327000      -0.79402658       0.45313139      -0.60501445
O        2.05892000      -0.00809000       5.78029000       0.71886726      -0.49476331       0.70581602
O        0.00455000       1.74207000       4.38887000      -0.05543437      -1.04018576       0.92939643
O        0.18013000       4.34356000       4.41987000      -2.10422277       0.80726367       1.21484632
O        2.03833000       2.86796000       5.75064000      -0.61702425       0.87211058       1.49457061
Zn       1.19891000       0.02830000       1.53962000      -1.33413088       0.16316731      -0.39759976
Zn       3.30233000       3.02027000       7.52571000      -0.86488713      -0.16650519      -0.28885325
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.78945593 magmom=11.9999277 free_energy=-97.78945593 stress="0.015506315606824264 -0.007708551978391221 0.0035973409143382254 -0.007708551978391221 0.01028690814485264 0.00025760371524702255 0.0035973409143382254 0.00025760371524702255 0.011085626159699859" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.12827000       4.45111000       4.48430000      -0.69617290       0.33546153       1.03183267
Cr       2.09417000       1.49764000       4.40281000      -0.04593213       0.50102534       1.32084395
Cr       4.12191000       0.06473000       6.00157000       1.74283123      -0.32530920       0.47055709
Cr       4.16343000       0.01663000       3.00924000       1.92237941      -0.49808074       0.32719484
O        2.24191000      -0.08630000       3.15482000      -0.96005840       0.93730886      -0.50630317
O        4.06768000      -1.25458000       4.56764000       0.95292884      -1.14160525      -0.42880115
O        4.21573000       1.44736000       4.54932000      -1.53525195      -1.05566365      -0.48662469
O        2.09168000       3.05231000       3.16131000      -0.93724335      -0.81451367      -0.75691469
O        2.18159000       0.02554000       5.83345000      -0.17651429       0.08733076      -0.35375052
O        0.08532000       1.60478000       4.54056000       0.01316290       0.85563206      -0.77167464
O        0.04841000       4.31411000       4.54301000      -0.08875478       0.84067954      -0.49681811
O        1.91676000       2.95148000       5.78579000       1.03381547       0.15443762       0.87835443
Zn       1.19045000      -0.08739000       1.47568000      -0.53080685       0.91717831       0.32873246
Zn       3.24427000       3.04156000       7.54474000      -0.69438321      -0.79388151      -0.55662847
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.35020338 magmom=11.9984328 free_energy=-97.35020338 stress="-0.029328081404993624 0.000865872783306064 0.004260421174159728 0.000865872783306064 0.03205601691051714 -0.009619158867955939 0.004260421174159728 -0.009619158867955939 0.026948697034688378" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.17959000      -1.48984000       4.48045000      -2.25097089       0.62879427       0.52797972
Cr       2.15305000       1.61204000       4.44063000      -1.70808094      -1.54625291       0.42422670
Cr       4.19086000      -0.01024000       6.05365000      -0.21167582       0.66533624      -0.14791757
Cr       0.03715000       2.98034000       0.03795000      -1.56599887      -0.35846127      -0.66552040
O        2.13391000      -0.04449000       3.12523000       0.65469066       0.24128548      -0.02172871
O        4.08034000      -1.39002000       4.60709000       1.36996923      -0.23990545      -0.83393913
O        3.98640000       1.38311000       4.26794000       2.61028599       0.96998938       2.17423912
O        1.87474000       3.05919000       3.10671000       1.49970733       0.23120425       0.12340735
O        2.29620000       0.06067000       5.79454000      -1.46142277      -0.18315235       0.41099796
O        0.18293000       1.65917000       4.55860000      -1.02422041      -0.34019743      -0.32013089
O        4.15463000       1.37304000       7.59518000       1.45284636      -0.57382280      -0.90369608
O        1.97563000       3.08828000       5.94251000       0.88513512      -0.23429614      -0.82437249
Zn       1.14558000      -0.15383000       1.42964000      -0.45236700       0.56393508       0.04191391
Zn       3.15533000       3.02817000       7.53526000       0.20210203       0.17554364       0.01454051
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.60590952 magmom=11.9980915 free_energy=-97.60590952 stress="0.03275214200404341 -0.009320890029304816 0.003429694472296222 -0.009320890029304816 0.020292954027606294 0.0011242055942001174 0.003429694472296222 0.0011242055942001174 0.009114070883588817" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.11113000      -1.39140000       4.50569000       0.20919197      -0.52937703      -0.92838412
Cr       2.13373000       1.62821000       4.50763000       0.71591112      -1.44458503      -0.61302180
Cr       0.00620000       2.94546000       3.08896000      -1.05795327       0.99974014      -2.76116346
Cr       0.07704000       2.94143000       6.03101000      -1.17576950       0.93122394       0.21332764
O        2.18136000       0.05978000       3.14355000       0.62176390      -0.20919488      -0.14807744
O        0.02847000       1.50768000       1.47378000      -1.16983497       1.61595116       0.23835165
O        4.11514000       1.37888000       4.38137000      -0.17207137      -1.00618424       1.06963973
O        1.93084000       3.08626000       3.14180000       1.21829431      -0.11243592       0.05102615
O        2.20133000       0.06226000       5.79173000       0.58218280       0.17572669       0.60011893
O        0.12372000       1.70389000       4.50411000      -0.13503556      -1.54060099       0.80857197
O        0.08152000       4.30233000       4.48323000      -0.19433205       1.16901701       0.68560059
O        2.12619000       3.16366000       5.87034000      -0.89397068      -0.94750234      -0.26166973
Zn       1.07636000      -0.18528000       1.38955000       0.50237210       1.19594369       0.74408322
Zn       3.07613000       3.01308000       7.52877000       0.94925120      -0.29772220       0.30159667
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.19941387 magmom=11.9981236 free_energy=-96.19941387 stress="0.027429684461414906 -0.007047870386700378 0.008395291627263771 -0.007047870386700378 -0.020571131510796294 0.02922728775471594 0.008395291627263771 0.02922728775471594 -0.03448742673102424" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.04250000      -1.29807000       4.48458000       3.05691409      -2.47727271      -0.68694502
Cr       2.13316000       1.54206000       4.55004000       0.59719586       0.40187162      -0.90983506
Cr       0.00894000       2.94610000       2.99988000       1.08194476      -2.11384763       2.80985413
Cr       0.04496000       2.95412000       6.02041000       1.16667595       1.71765470      -1.76142140
O        2.38923000       0.13022000       3.18824000      -1.88985134      -0.09639085      -0.98147488
O        0.02640000       1.71419000       1.36524000      -0.28691329      -2.15103694       2.47940156
O        0.06859000       4.19787000       1.75568000      -0.53193272       3.35427533      -3.86863370
O        2.25018000       3.07630000       3.25782000      -1.51654038      -0.57793650      -0.56787589
O        2.20962000       0.06722000       5.86098000       0.21374353      -0.10640626       0.64953402
O        0.05229000       1.57669000       4.53808000       0.80776068       0.54452170      -0.41033438
O        0.24969000       4.35535000       4.43081000      -3.31328723       0.24301975       0.60645916
O        2.09478000       3.06803000       5.68831000      -0.16670315       0.35641193       2.68227748
Zn       1.00662000      -0.14975000       1.37874000       0.01228953       1.05214870       0.86834860
Zn       3.03045000       2.97996000       7.53008000       0.76870371      -0.14701284      -0.90935463
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.24179208 magmom=11.999255 free_energy=-97.24179208 stress="0.03483355881334303 -0.0057061344494186254 0.0016570421984277654 -0.0057061344494186254 0.012130065498207027 -0.006411394896569446 0.0016570421984277654 -0.006411394896569446 0.018875766346471458" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.10788000      -1.35658000       4.41831000       0.20419897      -1.42339787       1.43074280
Cr       2.17810000       1.47143000       4.55030000       0.78816564       0.86356850       0.96080754
Cr       0.06711000       2.88361000       3.02199000       0.36604982       2.12764349       1.14250545
Cr       0.05181000       3.05068000       5.93711000      -0.49880534      -0.04156883       1.22230352
O        2.32084000       0.13522000       3.12134000      -0.81314660      -0.86608026      -0.12158764
O        4.15666000      -1.30611000       4.58301000      -0.06324915      -0.95644618      -1.60394176
O        0.07750000       4.37037000       1.57657000      -1.54217927      -1.87870939      -0.13914097
O        2.27435000       2.96091000       3.32039000      -1.54733268       0.97345070      -1.20825094
O        2.33166000       0.03516000       5.96025000      -0.69410449      -0.43132547      -0.89023997
O        0.17725000       1.58393000       4.53444000      -0.41938194       0.15378113      -0.12535436
O        4.23971000       1.44464000       7.49999000       2.02925243      -1.23371751      -0.33930388
O        1.97563000       2.97432000       5.91960000       0.46725069       0.63162287      -1.08328566
Zn       0.93976000      -0.03102000       1.41557000       1.13099357       1.50750182       0.26060807
Zn       3.02312000       2.93491000       7.48823000       0.59228834       0.57367700       0.49413782
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.59917685 magmom=11.9979225 free_energy=-96.59917685 stress="-0.04395515080905118 0.012141556990319054 -0.001955146685660588 0.012141556990319054 0.0005826017917637062 -0.009129687151904795 -0.001955146685660588 -0.009129687151904795 0.00032611473867288633" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.18914000      -1.49284000       4.41863000      -1.98084209       0.56271311       1.62440607
Cr       2.24309000       1.45428000       4.57409000      -1.97206850       0.16697176      -0.27542269
Cr       0.11933000       2.88630000       3.10955000      -2.26047088       0.96560614      -2.11277905
Cr       0.03569000       3.13031000       5.90984000      -1.82076490      -2.98558929       1.44501168
O        2.12612000      -0.00398000       3.11292000       0.93507103       0.14467196       0.02764508
O        4.03862000      -1.43045000       4.62841000       1.51301878       1.24039720      -0.81157646
O        4.09656000       1.40056000       4.26295000       1.64826125       0.90353891       2.19533503
O        2.01685000       2.98055000       3.21786000       1.53183780      -0.24162566      -0.91325488
O        2.36672000      -0.05366000       5.88605000      -0.96282184       0.33343098       0.21131374
O        0.26477000       1.66548000       4.52611000      -1.36445068      -1.48794169       0.87741234
O        0.06361000       4.33006000       4.50944000       0.60711572       1.44584017      -1.53442341
O        1.92097000       2.98800000       5.97464000       1.65429515       0.14738217      -1.25383584
Zn       0.92638000       0.12567000       1.46447000       1.48576749      -1.64297724      -0.33136944
Zn       3.05285000       2.91352000       7.46942000       0.98605168       0.44758148       0.85153783
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.66347877 magmom=11.9979962 free_energy=-97.66347877 stress="0.010029071839768042 0.008327647998844149 0.0037130600351848557 0.008327647998844149 0.017226861347045815 -0.012170075818647224 0.0037130600351848557 -0.012170075818647224 0.020585206282395904" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.17065000       4.42681000       4.49012000       0.03596662       1.25647058      -1.01836328
Cr       2.19185000       1.44834000       4.57493000      -1.39688660       0.15908976      -1.55517117
Cr       0.04364000       2.92794000       3.07981000      -0.51803506       0.18657791      -1.62724661
Cr       4.18562000       0.06619000       2.96284000       0.72347232      -0.72915274       0.00591711
O        2.16869000      -0.08979000       3.16613000       0.47130961       1.13927419      -0.66195440
O        4.12937000      -1.27614000       4.50417000       0.39038787      -0.10095476      -0.25877801
O        4.11743000       1.44951000       4.34899000       0.60128425      -0.14787264       0.93708797
O        2.00226000       2.98801000       3.04145000       0.31397442      -0.64704340       1.12723461
O        2.25597000      -0.04676000       5.82978000      -0.03827471       0.13194815       1.18658176
O        0.12091000       1.57296000       4.59160000      -0.02572579       0.31054483      -0.50447175
O        0.23632000       4.34936000       4.36888000      -1.82575365       0.24126633       1.25188261
O        2.06924000       3.01049000       5.76389000      -0.20988064      -0.73532065       1.64424131
Zn       0.99136000       0.18083000       1.49040000       0.75945009      -1.40875036      -0.03219995
Zn       3.12451000       2.92311000       7.49207000       0.71871126       0.34392280      -0.49476021
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.54315062 magmom=11.998969 free_energy=-97.54315062 stress="0.03834031781672594 0.010719616325086749 0.0006896249237791899 0.010719616325086749 0.01130464552088913 0.0087011329269298 0.0006896249237791899 0.0087011329269298 0.00497215142611573" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.12777000       4.43035000       4.51224000       0.15661116       0.31229419      -0.70047890
Cr       2.06463000       1.45238000       4.50516000       0.97154910       0.53505080      -0.03432306
Cr       4.17953000      -0.01121000       5.96838000       1.43350817       0.98788592       0.93910830
Cr       4.15070000      -0.02844000       2.99494000       2.87429927       2.50392159      -1.60935952
O        2.29421000       0.01390000       3.15195000      -2.00422333      -0.41548776      -0.07789624
O        0.02037000       1.82439000       1.41424000      -0.95718396      -2.89386621       1.70314122
O        4.21411000       1.43726000       4.60630000      -0.87924138      -0.51823070      -1.01048431
O        2.04174000       2.89647000       3.11933000      -0.45506281       0.54537245       0.23012714
O        2.17744000       0.00094000       5.88799000       0.30828588      -0.47203286      -0.59668732
O        0.01283000       1.60115000       4.54705000       0.56820685       0.36303232      -0.58845052
O        0.14680000       4.35669000       4.43369000      -0.18617580      -0.59054453       0.64132876
O        2.15568000       2.92876000       5.76616000      -1.09091906       0.55033214       0.92996083
Zn       1.09050000       0.15522000       1.51218000      -0.24504749      -0.80230192       0.28691273
Zn       3.22137000       2.94591000       7.49401000      -0.49460661      -0.10542543      -0.11289912
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.4989504 magmom=11.9995043 free_energy=-97.4989504 stress="0.03386861377549318 0.004456577413066194 -0.0011890634560930925 0.004456577413066194 -0.006279773627564345 0.022214346781710324 -0.0011890634560930925 0.022214346781710324 -0.005876158307252714" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.09130000       4.45629000       4.49393000       0.56778508      -0.14039293       0.73059195
Cr       1.99504000       1.48505000       4.44355000       1.65581216      -0.30429766       1.74954269
Cr       4.16144000       0.07582000       5.92145000       0.84383168      -2.24443842       2.09985968
Cr       0.01302000       2.98059000       5.96962000      -0.64952067      -0.75414406       2.46424402
O        2.19310000       0.04578000       3.15434000       0.42469382      -1.10869941      -0.00357344
O        4.14840000      -1.44839000       4.55130000      -0.73967350       1.15240629      -0.73046384
O        4.11818000       1.33971000       4.61355000      -0.02754855       1.57905239      -2.48890779
O        1.96535000       2.94389000       3.26296000       0.45273882       1.18928849      -2.42522475
O        2.19278000      -0.03348000       5.80339000      -0.69487249       0.18674897       0.36880441
O        0.04707000       1.73878000       4.42220000      -0.71614616      -1.60212394       0.61154580
O        0.03883000       4.25477000       4.60530000       0.29905469       2.05389364      -1.57678092
O        2.00595000       2.93029000       5.90920000       0.00534250       0.34688748      -0.26151358
Zn       1.17825000       0.08055000       1.54241000      -0.67103933      -0.69286645      -0.73948430
Zn       3.29636000       2.96681000       7.48520000      -0.75045805       0.33868560       0.20136008
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.98815463 magmom=12.0018784 free_energy=-96.98815463 stress="-0.021757845949963824 0.0012013675427612384 -0.0010103282428323898 0.0012013675427612384 0.02437402710975821 -0.01837891871452778 -0.0010103282428323898 -0.01837891871452778 0.03057722484774383" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.07187000       4.47170000       4.50920000      -1.45208256      -0.29441002       0.28345695
Cr       2.02180000       1.51535000       4.45449000       0.53926263       0.01837911      -0.48977713
Cr       4.18906000       0.06414000       5.97688000      -0.75195706      -0.42635744      -0.68798157
Cr       0.06485000       2.98111000       0.05488000      -3.85561734      -0.91566059      -0.59592275
O        2.14681000      -0.09712000       3.21496000       0.31783025       1.23341273      -0.95698074
O        3.91761000      -1.52216000       4.59897000       3.48353613       1.11423577      -0.39527466
O        3.99214000       1.40746000       4.25658000       0.96206901       0.46867732       2.42279005
O        1.92543000       3.16116000       3.05208000       0.12623051      -1.54495854       0.20753386
O        2.14887000      -0.01308000       5.75990000       0.05255387       0.93457936       1.40008166
O        0.03877000       1.66007000       4.41814000       0.43268439       0.70563472       0.49536345
O        0.02619000       4.37075000       4.54242000       0.27188192      -0.91068140      -0.51249624
O        1.88574000       3.00843000       5.95823000       2.54743133      -0.53880280      -0.78428399
Zn       1.22994000      -0.03837000       1.53904000      -1.25327322      -0.02399561      -0.55826532
Zn       3.32935000       3.00830000       7.48708000      -1.42054984       0.17994739       0.17175645
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.05608036 magmom=12.0004047 free_energy=-97.05608036 stress="0.001193419280481864 -0.007030413821901651 0.00310939310018922 -0.007030413821901651 0.012879033941774018 -0.011919378002448007 0.00310939310018922 -0.011919378002448007 0.017218501925352774" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.01571000       4.48310000       4.53851000       1.33249517       0.55082596      -0.82903197
Cr       2.10208000       1.54668000       4.45427000      -0.44865017       0.56663308      -0.29559283
Cr       4.18514000       0.00494000       6.01335000      -0.28904493       0.39825640      -1.04221893
Cr       4.16045000      -0.06310000       3.13047000       1.61588611       0.89966630      -2.68765897
O        2.19404000      -0.05635000       3.18887000      -0.33455018       0.44395079      -0.23802883
O        4.14982000      -1.29931000       4.54894000      -0.72123479      -1.26515510       0.40721445
O        4.02259000       1.50960000       4.26222000       0.80646351      -0.65495168       1.24654888
O        1.88093000       3.13637000       2.89344000       1.04161083      -0.48094908       1.75567751
O        2.15235000       0.17599000       5.89299000       0.59622229      -1.27211840      -0.86147727
O        0.13527000       1.70894000       4.51762000      -0.70502643      -0.45634507       0.00078749
O        0.09436000       4.35997000       4.34200000      -0.68422342       0.78758112       1.78575378
O        2.08908000       2.99818000       5.79372000      -0.81738962       0.24125376       0.66393718
Zn       1.21226000      -0.18102000       1.50366000      -0.92808259       0.75057108       0.50161111
Zn       3.28972000       3.06458000       7.49730000      -0.46447577      -0.50921915      -0.40752159
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.67393757 magmom=11.9985483 free_energy=-96.67393757 stress="-0.00798510145130686 -0.00533838560553286 -0.0019636712139945367 -0.00533838560553286 -0.007393202700764313 -0.0031056602595508306 -0.0019636712139945367 -0.0031056602595508306 -0.001570001108082578" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.01182000       4.52417000       4.52297000       1.43991702       0.93808703      -0.98293824
Cr       2.17120000       1.60687000       4.44963000      -0.57764427      -0.68518008       0.48061278
Cr       4.17810000      -0.03634000       6.01032000       1.69339022       1.56039375       0.32482230
Cr       4.07831000      -0.06786000       3.06146000       3.27337041       2.18437279      -0.78170267
O        2.21192000       0.09480000       3.12637000      -1.14005376      -0.89669429       0.09496057
O        0.10127000       1.77890000       1.53058000      -1.36237254      -2.14941138      -0.27230954
O        4.12230000       1.41109000       4.54952000      -0.37737996      -1.39154507      -0.67972446
O        1.98267000       3.00130000       3.10790000       0.44595910       1.09552064      -0.38459964
O        2.28040000       0.15041000       5.84847000      -1.55593242      -1.40781114       0.22774037
O        0.15698000       1.75343000       4.59465000      -0.99748503      -1.67943573      -0.98199010
O        0.10164000       4.40619000       4.41947000      -0.88891134       0.15890009       0.96514183
O        2.17084000       3.04554000       5.68888000      -0.54958672       0.55337944       2.48051779
Zn       1.15403000      -0.28807000       1.48115000       0.68401633       2.28577415      -0.21316335
Zn       3.20813000       3.10065000       7.48933000      -0.08728704      -0.56635019      -0.27736765
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.71761314 magmom=11.9970529 free_energy=-96.71761314 stress="0.05812861931133229 -0.01295976913558518 -0.0045056273548639714 -0.01295976913558518 -0.003063866196942075 0.019426523552976815 -0.0045056273548639714 0.019426523552976815 -0.014084985748158037" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.07983000      -1.39098000       4.46403000       0.80557764      -1.32210181       0.38614267
Cr       2.20332000       1.62468000       4.49748000      -1.19558222      -1.76381919       1.66265320
Cr       0.00701000       2.96364000       3.03074000       0.07112469      -2.26473090       1.09859209
Cr       4.16780000       0.02801000       8.92941000       0.92306862      -1.39104628       2.11044038
O        2.14099000       0.09457000       3.12857000       0.63570869      -0.18654387      -0.10924113
O        0.00528000       1.54448000       1.48863000      -0.76166924       0.77284227      -0.09881401
O        4.13228000       1.13677000       4.64439000       0.41573101       3.17683331      -2.41914482
O        2.14144000       3.06308000       3.29075000      -1.14034040       0.12656930      -2.06117040
O        2.23194000      -0.12227000       5.79755000       0.14769769       2.34911928       1.62704553
O        0.03957000       1.62658000       4.52632000       1.36164557       1.32410465      -0.03608708
O        0.02832000       4.46570000       4.67875000       0.29778229      -0.18128886      -1.73305657
O        2.09111000       3.17731000       5.90086000      -1.42216573      -1.19937436      -1.20663246
Zn       1.11600000      -0.28816000       1.45212000      -0.37343479       1.30305375      -0.05322848
Zn       3.11839000       3.10515000       7.47017000       0.23485618      -0.74361731       0.83250108
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.13484496 magmom=12.0005074 free_energy=-97.13484496 stress="-0.023080077296057374 -0.011307742432887211 0.00458082379602777 -0.011307742432887211 0.023725925098706822 0.005739263668326773 0.00458082379602777 0.005739263668326773 0.012178019218790989" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.17030000      -1.38317000       4.44434000      -2.46217255      -1.12816264       1.06427938
Cr       2.17246000       1.55138000       4.60776000      -0.12094493      -0.45574376      -1.16462172
Cr       0.06817000       2.89058000       3.05555000      -1.03975867       2.18263061      -2.23437154
Cr       0.04102000       3.04683000       5.93598000      -3.58681209      -0.55588288       1.35251643
O        2.21761000       0.04641000       3.16871000      -0.11935878       0.66591184      -0.63658141
O        4.03052000      -1.48400000       4.45577000       2.48067501       0.69714456       0.45573695
O        4.15515000       1.30759000       4.42236000      -0.54421584      -0.36524462       1.56341215
O        2.04223000       3.12436000       3.16367000      -0.19310799      -1.08230962       0.02628705
O        2.23565000      -0.03950000       5.92317000       0.87147670       0.82493067      -0.67297182
O        0.15234000       1.71052000       4.47411000      -0.19451708      -1.83099925       1.00108726
O        0.04686000       4.43605000       4.59726000       0.25839141       0.23017320      -1.59010888
O        1.85161000       3.08725000       5.89002000       3.84571471      -0.28815863      -0.05128904
Zn       1.06982000      -0.21609000       1.43087000       0.07271159       1.46639122       0.85039343
Zn       3.05669000       3.07746000       7.48365000       0.73191852      -0.36068070       0.03623176
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.4088143 magmom=12.0003202 free_energy=-97.4088143 stress="-0.024979261418767048 -0.0029837686481862316 0.00019430503226576607 -0.0029837686481862316 0.027487377857261516 -0.013083956274142132 0.00019430503226576607 -0.013083956274142132 0.022252301517293495" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.14474000      -1.44864000       4.46770000      -0.53221095      -0.67631722      -0.17257577
Cr       2.13823000       1.46570000       4.62968000       0.15418634       1.35626590      -2.74602487
Cr       0.06165000       2.91824000       2.98316000      -0.56520778       1.26546565       0.68744513
Cr       0.00250000       3.03434000       0.01761000       0.64031783      -0.05658424      -1.38860264
O        2.29100000       0.05883000       3.15531000      -0.85755490      -0.52340785      -0.33330375
O        4.15450000      -1.33071000       4.50508000       0.15104369      -0.89223312      -0.65949300
O        4.08838000       1.39467000       4.43875000       1.20453483      -0.23068014       0.33886631
O        1.92861000       3.00871000       3.08880000       2.20663565       0.09427027       0.62682356
O        2.37239000       0.16366000       5.93549000      -1.64663254      -2.56016551       0.72225011
O        0.21675000       1.61016000       4.55033000      -1.77660593      -0.08163547       0.02397734
O        0.13896000       4.39872000       4.29329000       0.01140819       0.22160765       1.92752806
O        2.07499000       2.96528000       5.81559000      -0.63430916       1.59352102       0.61331505
Zn       1.03491000      -0.08249000       1.44935000       0.42134250       0.77819438       0.43942033
Zn       3.04440000       3.03225000       7.50202000       1.22305223      -0.28830133      -0.07962586
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.71222347 magmom=11.9983606 free_energy=-97.71222347 stress="0.03651341418949758 0.006587472294240583 -0.0018938576999612653 0.006587472294240583 0.01638967469572004 0.0012639336348503533 -0.0018938576999612653 0.0012639336348503533 0.011688507419768237" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.08370000       4.44735000       4.47782000       2.53889884       1.40394862      -0.13216060
Cr       2.11259000       1.45211000       4.52115000      -0.02071983       0.14382229       0.48862616
Cr       0.03069000       3.01841000       2.94981000       0.24652707      -1.03349796       1.13344329
Cr       4.20959000       0.01857000       3.01540000       1.24161252       0.00649977      -1.25474659
O        2.24775000      -0.01741000       3.13243000      -0.39755602       0.11112849       0.12433195
O        0.07509000       1.73343000       1.46186000      -1.25162482      -0.39411041       0.28554908
O        4.16654000       1.36389000       4.52552000      -0.09297333       0.35401757      -0.57882124
O        2.10059000       2.91893000       3.18429000      -0.71876125       0.15608161      -0.41670454
O        2.26517000      -0.02834000       5.91842000      -0.12835275      -0.00621439      -0.79899574
O        0.05384000       1.54913000       4.62457000       0.91232595       1.08482691      -0.75740490
O        0.21983000       4.35534000       4.35795000      -2.03199825       0.13186630       1.31098389
O        2.20804000       3.06389000       5.78282000      -1.46145691      -1.18084788       0.69827463
Zn       1.02570000       0.08009000       1.49244000       0.46256046      -0.74284076       0.09244290
Zn       3.09701000       2.97446000       7.51332000       0.70151832      -0.03468016      -0.19481831
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.32179756 magmom=11.998589 free_energy=-97.32179756 stress="0.06671019745415574 0.0117478325146211 0.0009542374106274315 0.0117478325146211 -0.021388244139331786 0.01393335659763486 0.0009542374106274315 0.01393335659763486 -0.014050738600067331" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.13443000       4.41391000       4.48375000       0.27214287       0.15192197      -0.02057447
Cr       2.08701000       1.44918000       4.43008000       0.49862815      -1.09139554       2.04192685
Cr       0.00462000       3.07421000       2.98554000      -0.46134855      -1.27575169       0.37347420
Cr       0.00020000       2.98952000       5.95028000      -0.08028312       0.03274471       2.26536439
O        2.17540000      -0.07306000       3.16403000       0.09812327       0.38094195      -0.84463272
O        4.20196000      -1.24139000       4.45292000      -0.50693192      -0.92282878       0.77948544
O        4.21330000       1.33969000       4.52602000      -0.76261066       0.80929821      -0.31970123
O        2.13769000       2.89317000       3.22584000      -0.96588531       0.99644489      -1.76587598
O        2.14062000      -0.22579000       5.76258000       0.66010501       2.85259180       1.71631354
O        0.05901000       1.70465000       4.54083000       0.10306652      -1.44652813      -1.34142538
O        0.05358000       4.30977000       4.64765000       0.49150965       1.07634862      -2.62238346
O        2.02597000       2.97397000       5.82900000       0.40626227      -0.71274215       0.48886622
Zn       1.04502000       0.20573000       1.53968000       0.42604798      -1.69006009      -0.49547933
Zn       3.19353000       2.91827000       7.51493000      -0.17882616       0.83901422      -0.25535806
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.04582579 magmom=12.0043997 free_energy=-97.04582579 stress="-0.026114928951533483 0.014005220447415983 -0.007182773709588761 0.014005220447415983 0.012424823007378641 0.003954836375552735 -0.007182773709588761 0.003954836375552735 0.024187072453129635" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.19972000       4.42035000       4.50143000      -4.14726868      -0.27210376      -0.02545749
Cr       2.08829000       1.40141000       4.43518000      -0.02784056       1.64687382      -0.23682611
Cr       4.18471000       0.06923000       6.02779000      -0.09911922       0.63025293      -1.76265225
Cr       0.02222000       2.96187000       5.98461000      -1.81032789       0.26130060       0.42633122
O        2.17070000      -0.05265000       3.12516000       0.63113547      -0.47408318      -0.00957095
O        3.98265000      -1.32500000       4.57857000       3.14526257      -0.14880883      -0.71980443
O        4.07511000       1.39862000       4.47093000       0.48692195      -0.12002021      -0.12663692
O        1.94510000       3.02383000       3.03358000       0.86404016      -0.10181904       0.84080744
O        2.16119000       0.04003000       5.81139000      -0.23403168      -1.03100204       0.80550855
O        0.12869000       1.66632000       4.27974000      -1.05814865      -1.60457442       2.18363712
O        4.22694000       1.31162000       7.53913000       1.70050503      -0.51009633       0.07572609
O        1.88358000       2.72782000       5.93875000       1.95823862       1.49626698      -0.58128791
Zn       1.09047000       0.25015000       1.56343000      -0.23816949      -1.20092519      -0.73150529
Zn       3.28981000       2.90828000       7.50131000      -1.17119763       1.42873868      -0.13826907
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.43128886 magmom=12.0000387 free_energy=-96.43128886 stress="-0.0531976261440152 -0.005501885319983319 0.004203753526647391 -0.005501885319983319 0.01176001312551421 -0.020455871016040232 0.004203753526647391 -0.020455871016040232 0.035640481884879595" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.08289000       4.40848000       4.50716000       1.53023238      -0.07497823       0.14276935
Cr       2.07910000       1.43436000       4.44783000      -1.07264193       1.05655249      -0.31254628
Cr       4.12140000       0.05562000       5.97941000       1.42597660      -1.10461862      -0.39006512
Cr       4.21178000      -0.05659000       3.07447000       1.48116945      -0.54923222      -1.43453061
O        2.29528000      -0.09441000       3.13468000      -1.28795847       0.14256239       0.08107616
O        4.10687000      -1.40598000       4.58455000      -1.10860831       1.09540308      -0.55867070
O        3.98645000       1.39059000       4.38236000       1.71800678       0.07595058       0.64367329
O        1.85213000       3.15963000       3.00900000       1.67569409      -1.65339314       0.17229664
O        2.19917000       0.22876000       5.99157000      -0.29427601      -2.00994636      -1.32566964
O        0.08235000       1.42965000       4.32548000       1.17673643       3.24824845       0.71456670
O        0.23189000       4.24469000       4.41353000      -2.66749126       1.21452047       2.07310470
O        2.00395000       2.78115000       5.89043000      -0.34900864       1.68167674      -0.40998543
Zn       1.13540000       0.22313000       1.55502000      -0.12809163      -1.26627927       0.45877926
Zn       3.33160000       2.95918000       7.47610000      -2.09973949      -1.85646636       0.14520167
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.05244641 magmom=11.999615 free_energy=-97.05244641 stress="0.01625150099681195 0.0077901995684894225 -0.00012323917815091365 0.0077901995684894225 -0.012022956713961808 0.02713099263569032 -0.00012323917815091365 0.02713099263569032 -0.015469010431337334" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.00033000       4.40278000       4.48856000       1.24141622       3.43904112      -1.22331472
Cr       2.03563000       1.54921000       4.45513000       2.99565551      -1.15754515       0.28842682
Cr       4.14675000      -0.01088000       5.90208000       1.51964421       1.03263745       2.13452673
Cr       4.22212000      -0.08503000       3.08561000       0.42381052       2.19347530      -1.94878636
O        2.24025000      -0.10865000       3.21584000      -0.97587695       1.10330593      -0.83658718
O        4.12195000      -1.30796000       4.48532000       0.17189825      -2.31120026       1.02444332
O        4.15726000       1.32464000       4.42050000      -0.35990999       0.84010901       1.09332959
O        2.04247000       3.00481000       3.10641000      -0.74766998      -0.29670601      -0.67140980
O        2.22650000       0.04287000       5.89263000      -0.88360817      -0.02454088      -0.46388688
O        0.17628000       1.70077000       4.57167000      -2.06579270      -1.24066082      -1.17327709
O        0.04947000       4.32808000       4.63251000      -0.25424878      -0.28832146      -1.34038270
O        2.08601000       3.13489000       5.74135000      -0.11837285      -3.23703753       3.09738887
Zn       1.17685000       0.11783000       1.56164000      -0.49289384      -0.70504551      -0.16345312
Zn       3.27829000       2.95888000       7.44922000      -0.45405146       0.65248880       0.18298253
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.18996182 magmom=11.9986393 free_energy=-97.18996182 stress="0.0774722852453197 0.004721667138185219 -0.008811945946977085 0.004721667138185219 -0.007172779580482068 0.017588386045684083 -0.008811945946977085 0.017588386045684083 -0.01636745181496035" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.02370000       4.51599000       4.44142000       0.45779828      -1.27323134       0.22912850
Cr       2.11453000       1.58396000       4.49000000       0.48891549      -1.77854163       1.38313574
Cr       4.23517000      -0.03498000       5.93155000      -0.44482721      -0.38214534       1.50691273
Cr       0.01328000       2.99050000       0.03416000      -0.56580985       0.52417323       1.27518822
O        2.07797000       0.04504000       3.21365000       1.25406687      -0.13704518      -0.14855785
O        4.11275000      -1.42364000       4.50564000       0.02828546       0.25753654      -0.44379810
O        0.00472000       4.33971000       1.60994000      -0.83534371       0.37125932      -1.15570983
O        2.07684000       2.86490000       3.13130000      -0.97958675       2.14017123      -0.60219283
O        2.18153000      -0.10678000       5.70995000       0.02239802       1.71281055       2.06255960
O        0.07659000       1.78493000       4.55751000       0.05781009      -2.00137963      -0.81305297
O        4.06162000       1.31057000       7.63463000       2.16673386      -0.11681825      -1.55342296
O        2.06740000       3.06712000       5.90164000      -1.06552047      -0.21673598      -1.15749729
Zn       1.18677000      -0.00645000       1.55656000      -0.70282772      -0.01903443      -1.27164531
Zn       3.20003000       2.98087000       7.43447000       0.11790765       0.91898090       0.68895236
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.76563411 magmom=11.9980086 free_energy=-97.76563411 stress="0.010895392800878399 -0.0040684986944480575 0.0023052697075031494 -0.0040684986944480575 0.022975851221458544 -0.01074631441158026 0.0023052697075031494 -0.01074631441158026 0.014362512173289604" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.07388000      -1.42743000       4.42641000       0.02858008      -0.98430472       0.84684402
Cr       2.19215000       1.52731000       4.56574000      -2.07140207       0.38655296      -0.54253518
Cr       0.03128000       2.93054000       3.02011000      -1.57722225      -0.69637889      -1.05124375
Cr       0.00081000       3.07764000       0.03834000      -1.18220965      -1.74824401      -0.47221594
O        2.19275000       0.12809000       3.20608000       0.38893092      -0.77074715      -0.95975754
O        4.08414000      -1.42780000       4.47514000       0.24231671       0.58259665      -0.08739711
O        4.14596000       1.35677000       4.58794000       0.56025467       0.20899486      -0.51211950
O        1.93707000       3.05494000       3.13190000       1.64798690      -0.52547521      -0.18218687
O        2.17079000       0.00530000       5.83825000       0.48611287      -0.28730011       0.13918560
O        0.03479000       1.55872000       4.41225000       0.93497693       0.86611680       1.08915596
O        0.04897000       4.24987000       4.41727000      -0.17829713       1.83261349       1.09490559
O        1.88647000       2.94059000       5.86481000       1.60534313       1.07662678       0.30047191
Zn       1.16230000      -0.09443000       1.50251000      -0.59480675       0.81443648       0.20300083
Zn       3.14307000       3.03269000       7.44973000      -0.29056435      -0.75548794       0.13389199
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.64284626 magmom=11.9979146 free_energy=-97.64284626 stress="-0.03437365232086652 -0.003291385650957066 0.0026184283839476184 -0.003291385650957066 0.03668637646868851 -0.006069990520236158 0.0026184283839476184 -0.006069990520236158 0.028782112247384008" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.12834000      -1.44332000       4.45370000       0.06977104      -0.20578114       0.38343874
Cr       2.14837000       1.49327000       4.59960000      -0.21199401       0.86133103      -1.52446624
Cr       4.23661000      -0.11314000       6.05207000       1.06046458       1.91051274      -0.92536575
Cr       4.19641000       0.06189000       3.01144000       2.00254982      -0.37117495      -1.28869197
O        2.33515000       0.04869000       3.10772000      -2.39798587       0.10556551       0.01776055
O        4.08696000      -1.29249000       4.44692000       1.03471598      -1.13985428       0.54982543
O        4.10548000       1.35595000       4.46214000       0.64586610       0.37448229       0.83878720
O        2.01514000       3.12595000       3.13158000       0.13604399      -1.39554708      -0.20731298
O        2.28192000       0.07876000       5.94190000      -0.43275075      -0.89852258      -0.40765693
O        0.18111000       1.55344000       4.46520000      -0.82695147       0.39241534       0.60879452
O        0.21566000       4.43723000       4.39238000      -1.97093230      -0.34360931       0.72518682
O        1.94460000       3.01493000       5.81984000       0.85590590       0.46219722       0.69290826
Zn       1.10746000      -0.12796000       1.46414000      -0.48249164       0.70874168       0.60500013
Zn       3.08913000       3.04536000       7.47331000       0.51778863      -0.46075648      -0.06820779
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.34853506 magmom=11.9979843 free_energy=-97.34853506 stress="0.02868990895463702 -0.0014278594009552534 0.0018090925634358128 -0.0014278594009552534 0.018448733214719498 0.003732522365114767 0.0018090925634358128 0.003732522365114767 0.006371110860988042" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.18815000      -1.48633000       4.49927000      -0.31455906       1.10098908      -0.99691880
Cr       2.08644000       1.50713000       4.54731000       2.66859736      -0.48646686      -0.49092785
Cr       0.01943000       2.94569000       3.02639000       1.35252945       1.80625718      -0.38835863
Cr       4.23474000       0.01666000       8.92039000      -0.23329681       2.44441054       2.52142444
O        2.16083000      -0.06118000       3.05209000       0.95589958       0.51346326       1.01572412
O        0.01226000       1.70470000       1.50913000      -0.33878691      -0.85530465      -0.53045876
O        4.14206000       1.34023000       4.44077000      -0.58162443      -0.64296216       0.58903175
O        2.12293000       2.94202000       3.18253000      -1.18388058       0.66574447       0.32746388
O        2.35456000      -0.00508000       5.87926000      -1.51878829       0.11297760       0.03518688
O        0.20843000       1.73870000       4.62335000      -1.48770360      -1.82178692      -1.89621428
O        0.09726000       4.55469000       4.56717000       0.84732648      -1.94195176      -0.56203885
O        2.18062000       3.18084000       5.84208000      -1.38966476      -1.74323838       0.04687221
Zn       1.01083000      -0.11738000       1.45312000       0.30461708       0.81578083      -0.07102692
Zn       3.05275000       3.02696000       7.50010000       0.91933449       0.03208776       0.40024082
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.51381331 magmom=11.9998546 free_energy=-96.51381331 stress="0.06280349692642326 0.010899457202964575 -0.005184493932917586 0.010899457202964575 -0.03705332035762533 0.03999209401645514 -0.005184493932917586 0.03999209401645514 -0.03524515455218906" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.24833000      -1.49035000       4.51131000      -0.34028588      -0.85439498       0.23854489
Cr       2.14873000       1.47725000       4.45918000      -2.03135054      -1.77938612       2.05466281
Cr       0.12296000       3.12371000       2.96379000      -2.23764770      -3.48481096       2.63295240
Cr       0.05283000       3.06318000       5.94994000      -0.41508293      -3.46303359       1.59381378
O        2.11139000      -0.08353000       3.21622000       0.83294607       0.72498380      -1.59509335
O        0.11569000       1.61664000       1.52465000      -1.50693671       1.61114512      -0.38306094
O        4.08523000       1.22744000       4.52264000       1.10296741       2.87629077      -1.55296399
O        2.00794000       2.89369000       3.27794000       1.30059603       2.01004837      -2.37000138
O        2.20316000      -0.09003000       5.75791000       0.41688342       1.46971189       1.65138595
O        4.20879000      -1.27323000       7.48462000       1.20071049      -0.37505907       0.09834190
O        0.09188000       4.31623000       4.66056000       0.26878917       2.59057661      -2.76906297
O        2.18086000       3.05136000       5.82388000      -0.93792163      -0.93874096       0.41885700
Zn       0.89817000      -0.06119000       1.44028000       1.48472389      -0.60211697       0.05183646
Zn       3.06542000       2.99807000       7.55859000       0.86160891       0.21478609      -0.07021257
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.50533079 magmom=11.9990314 free_energy=-96.50533079 stress="0.007649655250792685 -0.004929694758656661 0.016170977970620507 -0.004929694758656661 -0.01177361557715223 -0.020192227511000766 0.016170977970620507 -0.020192227511000766 -0.006319859507714021" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.27778000      -1.50783000       4.53531000      -2.54500641      -0.17963378       0.09570669
Cr       2.12480000       1.36467000       4.46470000      -1.73605784       2.11953706      -0.09193957
Cr       0.11440000       3.15087000       3.00233000      -1.96215196      -1.99522777      -0.72766168
Cr       0.08511000       2.99994000       6.05233000      -1.22217161       0.39225395      -3.14316660
O        2.28193000      -0.01378000       3.19160000      -0.14587832      -0.68725798      -1.33941576
O        4.17050000      -1.21564000       4.48097000       1.07857343      -1.50925083       1.04169561
O        4.14721000       1.44917000       4.43705000      -0.71834901      -1.61948850       0.35001260
O        2.03948000       3.15972000       3.06574000       0.11250967      -1.11515234       1.54795102
O        2.11257000       0.02185000       5.83915000       0.97473009      -0.60445431       0.38481457
O        4.19339000      -1.39288000       7.27661000       1.60307984       0.52311752       1.18261006
O        0.19024000       4.32861000       4.41825000      -0.03260458       1.44557865       2.13114378
O        1.96275000       2.73580000       5.83805000       1.47305886       1.83596208       0.42132629
Zn       0.84684000      -0.00461000       1.42756000       1.97197582       1.78381677       0.27515624
Zn       3.12937000       2.97280000       7.61176000       1.14829203      -0.38980051      -2.12823324
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.09078391 magmom=11.9976411 free_energy=-97.09078391 stress="-0.03572090881055503 0.012258186235543402 -3.822449360759016e-05 0.012258186235543402 0.029939929535389213 -0.016510961685854107 -3.822449360759016e-05 -0.016510961685854107 0.04384418743104905" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.17991000      -1.52950000       4.55470000       0.09061923       0.77861183       0.00119653
Cr       2.02520000       1.36699000       4.47571000       3.52560340       1.17946042      -0.90095746
Cr       0.00945000       3.06932000       3.03639000       0.49879811       1.30480604      -0.95954837
Cr       0.05548000       2.94653000       5.99663000      -0.34903431       1.12744794      -0.44641754
O        2.37682000      -0.02819000       3.00513000      -1.92474584       0.00001101       0.66991747
O        4.12354000      -1.24747000       4.57296000       0.64029564      -0.90901570      -0.30140651
O        4.08737000       1.38861000       4.38699000       0.29649678      -0.12103570       0.78083336
O        2.06390000       3.19446000       3.13450000      -0.24134393      -1.84250192      -0.43684331
O        2.22758000       0.05120000       5.91546000      -0.16311561      -0.81260795      -0.20380750
O        0.21487000       1.62390000       4.33028000      -2.80591197      -0.22054420       1.14885841
O        0.26388000       4.50749000       4.45171000      -1.07717841      -1.47113333       0.51598216
O        1.97827000       2.78103000       5.88268000       1.13184513       1.37717489       0.09650063
Zn       0.89371000       0.10197000       1.43265000       0.95023739      -0.91013440       0.46414158
Zn       3.22959000       2.93985000       7.56776000      -0.57256560       0.51946107      -0.42844945
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.6672267 magmom=11.9992815 free_energy=-97.6672267 stress="0.0031751414194646573 0.011857512675796 0.0021037590526798433 0.011857512675796 0.00378297499246595 0.0008545765131164746 0.0021037590526798433 0.0008545765131164746 0.025863453000150034" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.09585000       4.47605000       4.55122000       1.71790862       0.08882139      -0.81759744
Cr       2.09548000       1.44184000       4.44845000       0.32683464       0.24346066       0.56827837
Cr       4.19335000       0.03885000       6.01273000       1.61268895      -0.65272574       0.21154688
Cr       4.23569000      -0.02916000       8.92968000      -0.03886176       0.12681338       2.58436638
O        2.19704000      -0.04362000       3.01951000       0.12069362      -0.03573722       1.02604692
O        4.14338000      -1.36089000       4.61278000      -0.81948263       0.73738922      -1.10393961
O        4.04522000       1.23336000       4.46413000       0.99662369       1.55380098      -0.09185759
O        2.00001000       2.94452000       3.21860000       0.23093456       0.57523165      -1.02700819
O        2.29503000      -0.03626000       5.87299000      -1.96215848       0.48683837       0.20221534
O        0.10273000       1.65667000       4.56428000      -0.04548498      -0.86422938      -0.98345663
O        0.17431000       4.37713000       4.59524000      -0.96291781      -0.18206582      -0.85402589
O        2.13600000       3.05747000       5.88543000      -0.95905598      -1.18306694       0.06603158
Zn       0.99336000       0.15424000       1.45768000       0.74752049      -1.69225291      -0.10596325
Zn       3.29197000       2.93684000       7.50010000      -0.96524293       0.79772238       0.32536314
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.69294161 magmom=11.9990891 free_energy=-97.69294161 stress="0.052321051020044945 0.002984657813576305 -0.0008290337424451824 0.002984657813576305 -0.006078779794662699 0.019637518299505573 -0.0008290337424451824 0.019637518299505573 -0.0012987264968084599" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.10192000       4.48545000       4.51510000      -1.30817327      -0.62012871      -0.29330520
Cr       2.19911000       1.51400000       4.46144000      -1.92015315      -0.32424683       1.77159942
Cr       4.21581000      -0.02041000       5.99199000      -0.57744745      -0.76147738       0.68591699
Cr       4.18140000      -0.01012000       3.01502000       0.48031666      -0.32184399       0.36469051
O        2.08751000      -0.03305000       3.23499000       0.55022305       0.51664320      -1.35407450
O        4.03131000      -1.31443000       4.47328000       1.20166182      -0.88792759       0.47039015
O        4.15117000       1.33511000       4.53616000       0.25235497       0.54885291      -0.27147345
O        1.96120000       2.83510000       3.12255000       0.42565738       1.51196162      -0.61873591
O        2.11025000      -0.03223000       5.82407000       0.91017123       0.58245119       0.27002043
O        4.19973000      -1.37688000       7.61936000       1.31514729       0.45961546      -1.04338292
O        4.23211000       1.20692000       7.53923000       0.53949740       1.62554166      -0.76470460
O        2.08099000       3.09422000       5.84941000      -0.57642470      -1.42852505       0.26013502
Zn       1.10665000       0.11878000       1.47812000      -0.45854400      -0.44483461       0.33815545
Zn       3.29267000       2.96838000       7.45791000      -0.83428722      -0.45608187       0.18476860
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.52261372 magmom=11.9981046 free_energy=-97.52261372 stress="0.04514891168108599 0.006684075507638316 0.0015950622589436803 0.006684075507638316 0.013371850563705344 -0.004259740406517858 0.0015950622589436803 -0.004259740406517858 0.009887799986801556" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.04846000       4.46666000       4.46600000      -0.84073357       0.15914148      -0.18436909
Cr       2.19036000       1.56412000       4.55910000      -0.99917131      -0.70018696      -1.66530348
Cr       4.22227000      -0.11102000       6.00408000      -0.40239390       1.60428410      -1.16918658
Cr       4.15985000      -0.00551000       3.10864000       0.54222399       0.85176508      -2.29587764
O        2.15310000       0.06563000       3.26042000       0.38823898      -0.41279016      -1.04263931
O        4.06403000      -1.38420000       4.43282000       0.12014476      -0.60087674       0.98528068
O        4.22027000       1.47133000       4.55335000      -0.83901219      -1.27035479      -0.32513422
O        1.96791000       3.00663000       2.99823000       0.44548193      -0.08962119       1.20453786
O        2.11056000       0.04828000       5.78410000       0.86663531      -0.98075852       0.73979476
O        0.08740000       1.68115000       4.47771000      -0.30982340      -1.15110555       0.79299924
O        4.19696000       1.29010000       7.35438000       0.97080938       0.21341224       1.49160889
O        1.88401000       2.90146000       5.81768000       0.98458741       2.16942498       1.32227167
Zn       1.19642000       0.05540000       1.51381000      -0.48843610      -0.02587453       0.12417294
Zn       3.24732000       2.98520000       7.42730000      -0.43855130       0.23354056       0.02184429
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.8785214 magmom=12.0001935 free_energy=-96.8785214 stress="-0.06557355979738436 0.000716019960038603 -0.011115689530600846 0.000716019960038603 0.04171795684212745 -0.02931055485415307 -0.011115689530600846 -0.02931055485415307 0.018969755734435944" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.94509000       4.46746000       4.40994000       4.03688913       2.58247929       2.02698939
Cr       2.10614000       1.57625000       4.60273000       1.30013584      -0.71815635      -1.22314078
Cr       4.21503000      -0.12109000       5.96332000       1.24867885       1.31841437      -0.21235194
Cr       4.18240000       0.03435000       3.07805000       0.99415087      -0.93708206      -0.99891912
O        2.32876000       0.11094000       3.10573000      -1.99889165      -0.48812449       1.08218618
O        4.12242000      -1.49937000       4.57241000      -0.12039431       0.54993390      -0.94663988
O        4.08764000       1.34104000       4.49496000       0.87703831       0.71682306       0.65916370
O        2.01547000       3.18191000       3.11804000      -0.02703916      -2.64126390      -1.30752790
O        2.32650000      -0.01657000       5.82168000      -2.20434252      -0.03849234       0.53553868
O        0.21301000       1.61689000       4.43053000      -1.79265951      -0.28801062       0.95926001
O        0.12239000       4.40471000       4.40859000      -2.74649947      -0.39840771       0.47787718
O        1.84819000       3.03532000       5.93763000       1.54260901       0.10192367      -0.56542915
Zn       1.26822000      -0.02984000       1.56246000      -1.42553982      -0.00182903      -1.09962440
Zn       3.16083000       3.01278000       7.39409000       0.31586443       0.24179222       0.61261804
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.99799827 magmom=11.9992113 free_energy=-96.99799827 stress="0.01642519643487236 -0.007850850278741004 -0.009856967287485714 -0.007850850278741004 0.029534790619009387 0.012110166761959033 -0.009856967287485714 0.012110166761959033 -0.0002575797353689609" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.02890000      -1.39251000       4.43975000       0.98316958      -1.76234923       1.28685546
Cr       2.06105000       1.52532000       4.56202000       0.84404446      -0.11590085       0.00044418
Cr       0.02205000       2.94909000       2.89465000      -0.15576771      -0.77910842       2.63334066
Cr       0.02572000       3.03821000       5.96530000      -0.64566848      -0.99307496       0.90299219
O        2.26400000       0.03065000       3.17721000      -0.38295712       0.45407748      -0.16684405
O        4.15570000      -1.44795000       4.58098000       0.07571645       0.12344736      -1.22175256
O        4.04777000       1.23831000       4.50648000       1.10546499       1.95725126       0.00332214
O        2.01933000       2.96712000       3.18710000      -0.40799327       0.52044238      -0.37800698
O        2.26743000      -0.10556000       5.94011000      -0.24433476       1.35845755      -1.06663149
O        0.09852000       1.52213000       4.57905000       0.44488212       1.65771499      -0.31801987
O        4.23884000       1.41898000       7.60947000       0.44219400      -0.02172807      -1.58748860
O        2.01466000       3.28685000       5.89938000      -1.12560062      -2.18205759      -1.18076321
Zn       1.27525000      -0.14246000       1.56579000      -1.76927164       0.41133167      -0.38596748
Zn       3.06822000       3.06096000       7.39883000       0.83612201      -0.62850356       1.47851961
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.46287921 magmom=11.9985022 free_energy=-96.46287921 stress="0.03227042340948881 -0.009641525646708525 -0.004810478757424146 -0.009641525646708525 -0.03303419909071738 0.014945704648993965 -0.004810478757424146 0.014945704648993965 -0.02861502271647678" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.20388000      -1.33768000       4.55018000      -1.52760478      -2.72750788      -1.25920003
Cr       2.07101000       1.46693000       4.50801000       0.46903644       1.21109379       0.72530839
Cr       0.06806000       2.99426000       2.94097000      -1.75135626       0.37347800       1.37828139
Cr       0.07890000       3.01283000       5.90569000      -1.93662533       1.85781385       2.78262874
O        2.11918000       0.03371000       3.25883000       0.76732772      -0.11667548      -1.80151353
O        4.18107000      -1.29478000       4.41661000       0.15821711      -0.59395335       0.68804886
O        4.18891000       1.38826000       4.55637000      -0.97669221      -1.05910170      -0.57935571
O        1.92945000       2.79355000       3.15532000       1.28592057       2.13166258      -1.19151708
O        2.14369000       0.03208000       5.86139000       1.03560044       0.17531961       0.74059101
O        0.04030000       1.69095000       4.63938000      -0.15397475      -1.81136682      -2.53695428
O        4.13863000       1.37599000       7.56309000       1.16759687       0.53415219      -1.40426445
O        2.00153000       3.12928000       5.67052000       0.96554339      -0.99525560       2.33298792
Zn       1.19281000      -0.23827000       1.54571000      -0.05307546       1.75402233       0.02757330
Zn       3.01366000       3.08549000       7.47227000       0.55008625      -0.73368151       0.09738547
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.16819417 magmom=11.99885 free_energy=-97.16819417 stress="0.02600165777553206 -0.0074750770011984945 0.005952533014267787 -0.0074750770011984945 0.007992799216858975 -0.0046963269481756255 0.005952533014267787 -0.0046963269481756255 -0.005773565879010984" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.27163000      -1.44354000       4.59069000      -2.18976876      -0.79836521      -1.90364688
Cr       2.10132000       1.48303000       4.47058000      -0.48521001       0.58638643      -1.00220267
Cr       0.03060000       3.04487000       3.04039000      -0.62377930      -0.23425102      -2.13607206
Cr       0.02644000       3.05714000       5.96551000      -0.60829691      -0.37808683      -1.16967446
O        2.17817000       0.04892000       3.10488000       0.94743567      -0.60609879       0.52163997
O        4.17604000      -1.23617000       4.40416000       0.39832910      -1.43881703       0.85368806
O        4.12282000       1.31605000       4.49649000       0.11291290       0.74741422      -0.56561547
O        1.97888000       2.98928000       3.04443000       0.25136867       0.34062932       2.27759695
O        2.23297000       0.12152000       5.82620000      -0.29245292      -1.60227191       0.95217282
O        0.03449000       1.67920000       4.38257000       0.30730321      -0.59413314       1.38436443
O        0.05587000       4.38400000       4.33997000       0.84732776       1.06293292       2.40909266
O        2.05598000       2.86976000       5.82167000      -0.37732006       1.96717030      -0.00832452
Zn       1.11471000      -0.23266000       1.52917000      -0.02509751       1.42877606      -0.41323801
Zn       3.00401000       3.06945000       7.53172000       1.73724816      -0.48128531      -1.19978083
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.2563658 magmom=11.9997021 free_energy=-97.2563658 stress="-0.024376646159334596 -0.005417969265876334 -0.0007938161832401144 -0.005417969265876334 0.029481232603690736 -0.025238902212796538 -0.0007938161832401144 -0.025238902212796538 0.01991547864683459" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.22237000      -1.56326000       4.53489000       0.68180707       3.12290422       1.91386939
Cr       2.09998000       1.52655000       4.41439000      -0.54873680      -0.98989472       1.05856677
Cr       4.20920000       0.08621000       6.03560000       0.86235266      -0.69124141      -0.84713858
Cr       4.20487000       0.06565000       2.97500000       2.47153421      -1.84735200      -0.87228472
O        2.35705000      -0.03822000       3.07537000      -2.49353409       0.24973963       0.09854389
O        4.19314000      -1.38069000       4.52673000       0.49417558       0.24890699      -0.18737799
O        4.03717000       1.31597000       4.39640000       1.17904683       1.34267415       1.27634756
O        2.05234000       3.17633000       3.25946000      -0.11824568      -3.12757594      -3.14764282
O        2.29050000      -0.04675000       5.88565000      -0.85046489       0.64618814      -0.18988259
O        0.11669000       1.62115000       4.34695000      -0.18523948       0.47590152       1.14658587
O        0.29608000       4.46929000       4.48676000      -2.59243844      -0.15957605       0.30784666
O        2.00881000       2.96065000       5.89810000       0.02051724      -0.15766815      -0.34986563
Zn       1.05726000      -0.14736000       1.49833000       0.15670229       0.88309631      -0.08863858
Zn       3.07266000       3.03205000       7.53755000       0.92252350       0.00389732      -0.11892923
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.80626082 magmom=11.9979343 free_energy=-97.80626082 stress="0.008382657701804358 -0.000845993938747655 0.004769504036442871 -0.000845993938747655 0.02511635398218888 0.009659338919995306 0.004769504036442871 0.009659338919995306 0.034070017232397255" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.18413000      -1.53226000       4.53734000      -0.47033295       0.24100802      -0.59345025
Cr       2.08041000       1.50847000       4.41997000       1.15603909      -0.99550966       1.02369323
Cr       4.19553000       0.07272000       5.97380000       1.33732552      -0.34349529       0.70726851
Cr       0.01233000       2.97909000       5.94807000      -0.66813471       0.63014409       2.04561862
O        2.21950000      -0.06874000       3.13964000       0.20625643       0.26068770      -0.06874440
O        4.21560000      -1.41030000       4.60566000      -0.72698401       1.16961499      -0.76314940
O        4.10725000       1.45272000       4.49678000      -0.46658556      -1.57814602       0.09415468
O        2.06348000       2.92487000       3.12243000      -0.84302951       1.28993650       0.03206757
O        2.25574000      -0.09680000       5.87406000      -0.30280398       1.16264153      -0.01101130
O        0.16463000       1.68627000       4.52554000      -1.40397972      -0.61339953      -0.89380764
O        0.13601000       4.46357000       4.69489000       0.07864455      -0.74205782      -1.91394792
O        1.95603000       3.03874000       5.84557000       1.30440165      -0.91399277       0.60545366
Zn       1.01912000      -0.02362000       1.46549000       0.87704791       0.03045710       0.23963732
Zn       3.18725000       2.99709000       7.52716000      -0.07786470       0.40211116      -0.50378269
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.41228487 magmom=11.9995909 free_energy=-97.41228487 stress="0.03936597408249986 0.004369850351769657 -0.000498225239113413 0.004369850351769657 -0.012842795577509902 0.018411806905078015 -0.000498225239113413 0.018411806905078015 -0.0026376774789597527" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.12008000      -1.45906000       4.54019000      -1.34611120      -1.62200866      -0.20747639
Cr       2.10967000       1.44602000       4.47867000      -0.57434259       1.53133436      -0.18621305
Cr       0.01138000       3.02454000       2.96042000      -0.76989475      -0.37782898       2.39263819
Cr       0.04837000       2.93358000       6.02389000      -0.81246090       1.63981675      -0.14553082
O        2.09371000      -0.03687000       3.22359000       0.49144312      -0.14503436      -1.34789433
O        4.08206000      -1.23396000       4.52494000       0.42005443      -2.51873725      -0.26808863
O        4.10248000       1.32634000       4.60345000       0.61452635       1.44103804      -1.85254958
O        1.90817000       2.78233000       2.98076000       1.46970694       1.25718207       1.01122770
O        2.19327000       0.05052000       5.82471000      -0.46023734      -0.72358541       1.07014086
O        0.02803000       1.67895000       4.55996000       0.57687063      -0.92556717      -0.61202593
O        4.21268000       1.24752000       7.56753000       1.47545599       0.85297784      -0.43441293
O        2.08261000       2.96837000       5.83705000      -0.34747385       0.27091064      -0.01620376
Zn       1.01952000       0.10683000       1.44673000       0.09421942      -0.53875609       0.60283747
Zn       3.30192000       2.98198000       7.49295000      -0.83175624      -0.14174178      -0.00644882
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.32383785 magmom=11.9992437 free_energy=-97.32383785 stress="0.025514527686459672 0.00145962946259464 0.002553436354574473 0.00145962946259464 -0.005835190920044663 -0.004024048850981711 0.002553436354574473 -0.004024048850981711 0.01412738447568789" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.98449000       4.52701000       4.52612000       1.87840858      -0.84692869      -0.87976664
Cr       2.12132000       1.46273000       4.52597000      -0.18199981       0.52421568      -1.27457078
Cr       0.03250000       2.94090000       3.03782000      -1.57415224      -1.15766747      -2.44584500
Cr       0.03289000       2.98034000       0.09663000      -0.79802077      -0.73016911      -2.09313737
O        2.10497000      -0.01203000       3.14029000       0.56865464       0.10973674       0.10654959
O        3.96816000      -1.40093000       4.41362000       0.51541670       0.65174975       1.13811605
O        4.14905000       1.32675000       4.44571000       0.01276375       0.40369235       0.96503357
O        1.95663000       2.89635000       3.09341000       1.00631765       0.37154745       0.00893997
O        2.08545000       0.06361000       5.87601000       1.03453856      -0.95690413      -0.26757506
O        0.03806000       1.57476000       4.47726000       1.06326554       0.95717331       0.63629679
O        0.11580000       4.17124000       4.40151000      -1.25206128       2.24996155       2.21580871
O        2.11092000       2.94252000       5.80070000      -0.84174256       0.53571132       1.06311436
Zn       1.02800000       0.21294000       1.46301000       0.04660137      -1.28707342       0.73753453
Zn       3.37142000       2.95270000       7.44993000      -1.47799014      -0.82504533       0.08950130
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.67471104 magmom=11.9985036 free_energy=-96.67471104 stress="-0.023878062251899264 0.025707706132569726 -0.0024019895747064445 0.025707706132569726 -0.00017937915599872923 -0.017997964160531583 -0.0024019895747064445 -0.017997964160531583 0.027270715371057797" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.95853000       4.46548000       4.46700000       1.88608606       1.43309251       0.96819045
Cr       2.14050000       1.53267000       4.51353000       2.13508915      -0.62872802       0.18092767
Cr       4.20135000      -0.19490000       6.01773000      -0.04169049       2.67760441      -0.98644576
Cr       4.19978000       0.01629000       3.04759000       0.21579587      -0.49194309      -0.44885693
O        2.25364000       0.03515000       3.08630000      -1.20162520       0.06958962       0.32681580
O        3.92768000      -1.45187000       4.51775000       1.33065954       1.09247624      -0.01169102
O        4.16738000       1.36716000       4.39727000      -0.27999055      -0.04341749       1.73211720
O        2.17225000       3.07962000       3.25235000      -1.33859319      -1.90530046      -2.24872782
O        2.18552000      -0.11186000       5.84798000       0.08591213       1.27921038       0.56876773
O        0.26043000       1.63742000       4.49410000      -2.44261832      -1.08849014       0.41425701
O        0.06344000       4.38467000       4.55280000      -0.00370662      -2.76644892      -0.64361300
O        1.92624000       3.00175000       5.89746000       1.12800004      -0.24196097       0.41607706
Zn       1.04954000       0.25960000       1.51999000       0.64647058      -1.96469145      -0.47905690
Zn       3.36495000       2.88958000       7.40480000      -2.11978899       2.57900738       0.21123852
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.77608824 magmom=11.9991379 free_energy=-96.77608824 stress="-0.013135825106155487 0.010925650594788658 -0.009313327429874329 0.010925650594788658 0.012517369726682258 0.0037973034626870026 -0.009313327429874329 0.0037973034626870026 0.005757752472629265" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.07957000       4.46011000       4.44259000      -0.79640996       0.14398092       0.88930007
Cr       2.25076000       1.58201000       4.50312000      -2.41653776      -0.50835918       1.13670034
Cr       4.13196000      -0.18415000       5.97385000       3.22138675       2.90002170       2.82668378
Cr       4.13666000       0.01580000       2.97436000       1.64955990      -1.58254449       2.29056021
O        2.22161000       0.09237000       3.17044000      -0.91881177      -0.72996131      -0.03078413
O        4.08536000      -1.30250000       4.54266000      -0.09696286      -2.27096271      -2.05706875
O        4.11298000       1.36674000       4.63998000       1.38597214       0.32310983      -0.67811799
O        2.13211000       2.98110000       3.12444000      -0.72469469       0.10770016       0.20483519
O        2.30553000      -0.07918000       5.85313000      -2.93275287       0.49947085       0.29968651
O        0.15876000       1.57377000       4.55288000      -0.27043308      -0.24950774      -0.41679573
O        4.19538000       1.17766000       7.59074000       1.01084920       2.35355698      -2.79022825
O        1.88885000       3.03427000       6.01974000       0.92672435      -0.10601283      -1.92456171
Zn       1.10765000       0.20108000       1.56582000      -0.02972384      -1.10357233      -0.72495036
Zn       3.25170000       2.92949000       7.36973000      -0.00816552       0.22308015       0.97474081
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.86180337 magmom=11.9994146 free_energy=-96.86180337 stress="0.05098125536822214 0.0038717020891882938 -0.007175098750510991 0.0038717020891882938 -0.001900645228788499 0.01696675296411865 -0.007175098750510991 0.01696675296411865 -0.013596627854376441" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.15853000      -1.51797000       4.47120000      -1.29941090       0.23092850      -0.18550391
Cr       2.25399000       1.59095000       4.54270000      -2.06180348      -1.91713530      -0.10931508
Cr       4.19635000      -0.03619000       6.04174000      -0.19897664      -2.43448962      -1.75416049
Cr       4.17045000      -0.04445000       2.97912000       0.54983958       0.64898199      -0.48985471
O        2.09010000       0.03228000       3.30075000       1.51780688       0.09989298      -1.15671492
O        4.18779000      -1.41450000       4.30256000      -1.11701831       0.27798998       1.80294875
O        4.19280000       1.38394000       4.74401000      -0.01617243       0.28395951      -2.23551880
O        1.94262000       2.85040000       3.06009000       1.06557442       0.95943201       0.21632474
O        2.10288000       0.05100000       5.88891000       1.39786229      -0.68153117      -0.60809788
O        4.21603000      -1.44139000       7.53676000       0.80167787       1.04246622      -0.21617224
O        0.07972000       4.20085000       4.34366000      -0.12588618       2.61178265       3.07870683
O        1.99454000       3.03938000       5.77504000      -0.17258147       0.08495507       0.97341196
Zn       1.16617000       0.07943000       1.57717000      -0.46588298      -0.54688863       0.05120134
Zn       3.12171000       2.99543000       7.38004000       0.12497135      -0.66034421       0.63274440
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.75659082 magmom=11.9991824 free_energy=-97.75659082 stress="0.0232378558060657 -0.0011991570124401606 -0.0027769534408624923 -0.0011991570124401606 0.01753166198741227 0.017398175118846424 -0.0027769534408624923 0.017398175118846424 0.002550035181489524" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.14390000      -1.48474000       4.48506000      -0.87270719      -0.02292483      -0.46453321
Cr       2.15181000       1.50090000       4.55541000      -0.17528492      -0.07443670      -1.70354339
Cr       0.01345000       3.01462000       3.03726000      -0.91331810       0.60054773      -1.23897838
Cr       4.23274000      -0.06590000       8.97208000       0.12977917       2.17248985       0.55198478
O        2.25991000      -0.00215000       3.23142000      -0.27543192       0.47526728      -1.19343923
O        4.08127000      -1.41863000       4.38755000       1.41068227      -0.06079450       1.08826800
O        4.20233000       1.36608000       4.49717000      -0.29254614      -0.36168249       0.15696229
O        1.93902000       2.90635000       3.11070000       0.98816797       0.60998065      -0.12093101
O        2.17917000       0.03021000       5.81407000       0.64262993      -0.31872251       1.17848001
O        4.21775000      -1.26758000       7.48792000       0.42779135      -1.48912605      -0.18764236
O        0.15684000       4.51331000       4.47829000      -0.89048413      -1.24216734      -0.09919262
O        2.01828000       3.03184000       5.70608000      -0.07128816      -0.40136095       2.11208685
Zn       1.18856000      -0.03637000       1.57987000      -0.76112896       0.16446035      -0.44565010
Zn       3.03678000       3.01926000       7.42136000       0.65313882      -0.05153049       0.36612836
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.56404825 magmom=12.0031077 free_energy=-97.56404825 stress="-0.011014066783216914 -0.0024179765886645 -0.007221087438052323 -0.0024179765886645 0.04079184864610403 -0.02257819427669432 -0.007221087438052323 -0.02257819427669432 0.012098396598947552" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.09577000      -1.45873000       4.48220000       1.41457587      -0.42540967       0.75082399
Cr       2.06445000       1.42142000       4.48241000       0.86892013       1.57110607      -0.24235523
Cr       0.02574000       3.06508000       2.97140000       0.60310852      -0.25027709       0.48220094
Cr       0.05112000       3.00571000       5.98671000      -0.23569859      -0.67504518      -0.61496506
O        2.36166000       0.02992000       3.03855000      -1.56349174      -0.48571882       1.13409618
O        4.15732000      -1.37122000       4.62352000       0.32384139      -0.35899585      -1.23519462
O        4.12163000       1.30406000       4.35145000       0.38789405       1.52155330       1.97855126
O        2.04732000       3.06266000       3.18389000      -0.46595641      -0.41530954      -0.12973124
O        2.35473000      -0.02679000       5.85642000      -1.94849097       0.48778849       0.13815946
O        0.09505000       1.71772000       4.43496000      -0.07646652      -0.74563226       0.42912017
O        0.12035000       4.53440000       4.59360000      -0.01912601      -0.95072202      -0.94912636
O        1.98481000       2.96477000       5.90534000       0.30889120       0.06594688      -1.47045193
Zn       1.16633000      -0.12172000       1.55967000      -0.96409550       0.51222374      -0.89974935
Zn       3.00603000       3.03388000       7.47725000       1.36609457       0.14849195       0.62862180
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.59880848 magmom=11.99905 free_energy=-97.59880848 stress="0.011106736404076733 -0.006574311797622257 0.0049437827622556205 -0.006574311797622257 0.019583016243448607 -0.010991866122229712 0.0049437827622556205 -0.010991866122229712 0.013795131593521753" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.12881000      -1.45957000       4.52793000       0.93368744      -0.09931449       0.77455741
Cr       2.04355000       1.44431000       4.39434000       1.64536641       0.84285245       1.58815547
Cr       0.04831000       3.08261000       2.93581000      -0.69724276      -0.96632277       1.81408713
Cr       0.07743000       3.05867000       5.98259000      -1.34449769      -1.85873291       0.62690456
O        2.22438000      -0.02950000       3.12637000       0.48369393      -0.17633591      -0.21125050
O        0.04442000       1.67477000       1.61864000      -0.81667636      -0.19913479      -1.43289132
O        4.08965000       1.41857000       4.53182000      -0.03385012      -0.63322874      -1.01170352
O        2.04042000       3.12929000       3.23309000       0.12470794      -1.18789980      -1.51315411
O        2.24254000       0.01180000       5.88158000      -0.01676239      -0.03513951      -0.47866535
O        0.18696000       1.59649000       4.45693000      -2.11720002       0.46235445       0.16934103
O        0.11202000       4.31004000       4.51885000      -0.32131577       1.62803805      -0.20375697
O        1.98758000       2.92301000       5.82499000       1.01363779       0.80729094       0.53763583
Zn       1.09213000      -0.17169000       1.49144000       0.27307440       1.67577092       0.02743480
Zn       3.05012000       3.05399000       7.56110000       0.87337719      -0.26019788      -0.68669447
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.80500686 magmom=11.9983894 free_energy=-96.80500686 stress="0.04244152434083502 -0.00790624730479153 0.008741261904699989 -0.00790624730479153 -0.019731163530656858 0.034840347521815494 0.008741261904699989 0.034840347521815494 -0.013534044579412702" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.23874000      -1.47951000       4.62424000      -1.42650395      -0.07036759      -2.37324018
Cr       2.10450000       1.53853000       4.38532000      -1.00302293      -1.20272525       1.75143336
Cr       0.03242000       3.03078000       2.99506000      -1.26672412      -0.82432087      -0.20618161
Cr       0.02594000       3.01033000       5.98813000      -0.45847031       0.54337794      -1.18837414
O        2.14694000      -0.11363000       3.29082000       0.56744953       1.30328550      -2.52322104
O        0.00276000       1.73034000       1.33018000      -0.16990840      -1.74484793       2.58297033
O        4.04050000       1.38771000       4.61742000       0.94058493      -0.08411546      -1.58606327
O        1.97909000       2.97069000       3.08055000       0.23566200       0.44869511       0.55828519
O        2.07958000       0.06678000       5.77183000       1.17768438      -0.23742040       1.25329930
O        0.01326000       1.60324000       4.53154000       1.15305119       1.35809179      -0.69747599
O        0.09002000       4.27142000       4.42085000       0.06181018       1.43095104       1.51790865
O        2.12465000       3.03112000       5.76245000      -0.67508212      -0.90090010       1.70988533
Zn       0.99638000      -0.13721000       1.39112000       0.54469123       1.12931873       0.72741563
Zn       3.17396000       3.06134000       7.63511000       0.31877838      -1.14902252      -1.52664156
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.64937718 magmom=11.9976274 free_energy=-96.64937718 stress="0.012573407749478504 0.006453372584376685 0.013364749330387934 0.006453372584376685 -0.007699207659041133 0.014215971862469961 0.013364749330387934 0.014215971862469961 0.002783144000549381" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.27104000      -1.50227000       4.60929000      -4.24515724      -0.15844255      -1.95854513
Cr       2.14387000       1.58427000       4.49084000      -0.34981778      -1.50466145      -0.21013206
Cr       4.18641000      -0.04554000       6.06312000       0.37542755       2.71308058      -2.54743774
Cr       4.16790000      -0.03226000       2.95595000       0.65859059       2.15734130       1.41943025
O        2.20322000       0.01135000       3.08064000      -0.46889823      -0.28581444       0.34560528
O        4.10783000      -1.44179000       4.38575000       1.12109997       0.71425093       0.71649922
O        4.09291000       1.23678000       4.43045000       0.37692456       1.26196725       0.89274746
O        1.90204000       2.82314000       3.03105000       1.03957522       1.49402418       0.69536382
O        2.15915000       0.04786000       5.78202000       0.49888973      -0.11571208       0.84706877
O        4.23655000      -1.16655000       7.50464000       0.73177127      -3.75597967       0.18017663
O        0.11021000       4.43490000       4.54572000       0.99770150      -1.48246256      -0.28800220
O        2.14136000       3.05571000       5.93134000      -0.47232760      -0.49615721      -0.50996281
Zn       0.91185000      -0.02601000       1.30921000       0.97607434      -0.98936553       1.05906522
Zn       3.34815000       3.01817000       7.64453000      -1.23985386       0.44793126      -0.64187672
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.95143199 magmom=11.9985827 free_energy=-96.95143199 stress="-0.035448852656232696 -0.0005060358386675068 0.010745049320095535 -0.0005060358386675068 0.014717627928078177 -0.008249272700908956 0.010745049320095535 -0.008249272700908956 0.049721386472499456" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.10113000       4.46935000       4.49514000       1.68518999      -0.19611806       0.10833018
Cr       2.15779000       1.54401000       4.57905000      -0.36804772      -0.36188614      -1.33596284
Cr       4.15658000      -0.00636000       6.02373000       3.19579380      -0.59261940      -0.16541517
Cr       4.11382000       0.02236000       2.96521000       2.28589857      -1.55977825       0.80679214
O        2.22475000       0.10236000       2.94637000      -1.06770715      -0.69017726       1.39724719
O        4.04488000      -1.44452000       4.63349000       0.15116937       1.08717745      -1.19832382
O        4.16826000       1.29862000       4.40092000      -0.54976924       0.69063051       1.31486950
O        1.97451000       2.93583000       3.16869000       0.68151243       0.71400333      -0.12087422
O        2.30384000      -0.01388000       5.87356000      -2.26243000       0.26467640      -0.28929978
O        0.15121000       1.61482000       4.49983000      -0.16745142       0.72172630       0.42390728
O        0.25873000       4.33107000       4.61321000      -2.76473129       0.56819371      -1.28600119
O        2.04821000       2.97096000       5.95388000       0.05895981       0.07727899      -0.23946349
Zn       0.88746000       0.03252000       1.28489000       1.13122052      -0.37461566       0.94457317
Zn       3.45053000       2.98573000       7.61541000      -2.00960765      -0.34849192      -0.36037895
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.26525004 magmom=11.9987605 free_energy=-97.26525004 stress="0.013063743159320977 0.0013525231375040173 0.006457926039910419 0.0013525231375040173 -0.009515692690851679 -0.031813799258005 0.006457926039910419 -0.031813799258005 0.010404458736688115" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.01580000       4.46249000       4.43285000       1.22871670       2.18177791       2.46900577
Cr       2.14833000       1.49016000       4.58055000       0.10645299       0.13550785      -0.88771284
Cr       0.03011000       3.01001000       2.97506000      -0.33941137      -0.54867617       1.13015387
Cr       4.17474000       0.01438000       3.02212000       0.36847527      -0.73022101       0.20247824
O        2.15457000       0.03698000       3.11681000       0.05104234      -0.21471530      -0.11639282
O        4.00690000      -1.24156000       4.60095000       0.91693338      -1.78604807      -1.71369380
O        4.10788000       1.41455000       4.57773000       0.59203697      -0.40320656      -0.67238561
O        2.13457000       3.08581000       3.24238000      -0.50173951      -2.09440807      -2.27895402
O        2.17355000      -0.01856000       5.85993000       0.35323689      -0.14549197       0.02020656
O        0.25662000       1.54598000       4.57100000      -2.06929510       1.06968193      -0.37974063
O        0.03170000       4.24139000       4.47870000       0.24889031       0.61072972       0.31424628
O        1.97069000       2.92804000       5.86989000       0.36837306       1.10384082       1.02014132
Zn       0.92493000       0.05799000       1.31625000       0.32511239       0.38798273       1.26456060
Zn       3.43262000       2.95170000       7.57156000      -1.64882431       0.43324620      -0.37191293
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.23525728 magmom=12.0045906 free_energy=-97.23525728 stress="0.04902977301639577 0.009586961868367815 0.00445513894494097 0.009586961868367815 -0.020495327271473816 0.020478047753322955 0.00445513894494097 0.020478047753322955 -0.004935396196239391" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.04056000       4.53478000       4.49442000       0.22242010      -1.95272694       0.32082743
Cr       2.12539000       1.46397000       4.53679000      -0.47007813       1.40053902       0.04338568
Cr       0.12002000       2.98419000       2.97653000      -1.60784702      -0.77221153      -0.21305701
Cr       0.01706000       2.97456000       0.06840000      -1.11049589       1.80564369      -1.77240179
O        2.12806000      -0.04468000       3.27437000       0.10441788       1.10136310      -2.18465201
O        4.10949000      -1.33431000       4.35666000      -0.22595605      -0.92261498       2.42750743
O        4.10473000       1.38422000       4.62152000       0.58015464       0.01146989      -1.02030087
O        2.11751000       2.95034000       3.06249000      -0.88380879       0.26334864       1.24337221
O        2.10990000      -0.02120000       5.80399000       0.58812029      -0.10828351       0.91680021
O        0.08745000       1.72001000       4.56188000       0.30863058      -1.36699105      -0.83077316
O        4.10152000       1.22576000       7.40759000       1.98204188       0.62315664       1.10432064
O        1.96019000       3.05396000       5.89087000       0.78418150      -0.22672557      -0.21358206
Zn       0.97906000       0.09413000       1.40824000       0.49212575      -0.92093041       0.69050173
Zn       3.32773000       2.94413000       7.51111000      -0.76390675       1.06496302      -0.51194843
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.75159214 magmom=11.9973033 free_energy=-97.75159214 stress="0.021151383929868414 0.005224440040711896 -0.00776930139810963 0.005224440040711896 0.01106463406084923 0.02074775129561047 -0.00776930139810963 0.02074775129561047 0.010190429574392153" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.09472000      -1.46554000       4.57271000       0.24335098      -0.01047200      -2.00554347
Cr       2.08473000       1.50185000       4.49057000       0.57378889      -0.80658313       0.48624786
Cr       0.09280000       2.92906000       2.97383000      -3.11517059       0.93054647      -0.57693084
Cr       0.04006000       3.00482000       6.01199000      -1.38618211      -0.48475522      -0.27121997
O        2.16178000       0.03599000       3.13537000       0.72741976      -0.42866782       0.65902120
O        4.12112000      -1.45393000       4.46241000      -0.36537306       1.29630859       0.04576973
O        4.17208000       1.28836000       4.47633000      -0.21578432       0.84316500       0.43080227
O        1.93191000       2.84192000       3.11053000       2.40191703       1.21769637      -0.30942044
O        2.19360000      -0.02435000       5.83698000       0.22221239       0.78670946       0.53521010
O        4.21486000      -1.30516000       7.44442000       1.08425394      -1.07115685       1.02436273
O        0.12658000       4.28970000       4.52055000      -0.51504546       0.99259692      -0.45893210
O        2.03367000       3.12443000       5.85597000      -0.15145696      -1.81265220       0.28301911
Zn       1.06607000       0.07563000       1.54266000       0.26085577      -1.18339645      -0.52652349
Zn       3.17542000       2.98985000       7.42887000       0.23521373      -0.26933915       0.68413731
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.32306718 magmom=11.9996381 free_energy=-97.32306718 stress="-0.03284861252919863 0.0006547067635253812 -0.013160320208312455 0.0006547067635253812 0.0315126062723284 -0.01689082151035717 -0.013160320208312455 -0.01689082151035717 0.011209281384366086" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.16589000      -1.48580000       4.55998000      -0.38737880      -0.38138070      -1.02691541
Cr       2.08426000       1.50056000       4.46484000       1.18380859      -0.60730372       0.06031777
Cr       4.17508000      -0.06742000       5.95766000       2.88032310       2.04678719       1.65477422
Cr       4.23221000       0.02843000       8.93405000       1.34518512      -0.48303435       0.19542479
O        2.34047000       0.06698000       3.13016000      -1.35164154      -0.81450112       0.24857778
O        4.06952000      -1.32763000       4.58965000       1.70106042      -1.55638421      -1.54842144
O        4.18127000       1.30104000       4.40791000       0.11718814       1.01737375       1.09934328
O        2.01842000       2.94470000       3.15874000      -0.10369342       0.72289432      -0.75003860
O        2.30418000       0.06475000       5.90986000      -1.83794611      -0.36140637       0.10078525
O        0.09977000       1.53476000       4.46510000      -0.50067583       0.96471214       0.04263897
O        0.28937000       4.46774000       4.57555000      -2.58356035      -0.63345640      -0.74477270
O        2.03086000       2.91602000       5.78272000      -0.37273312       0.75009903       0.54018912
Zn       1.15972000      -0.00402000       1.64713000      -1.08385768      -0.16334175      -1.17615835
Zn       3.03738000       3.02630000       7.38415000       0.99392147      -0.50105779       1.30425532
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.49941162 magmom=11.9992954 free_energy=-97.49941162 stress="0.021677338452647084 -0.005319286693713313 -0.007515104167471822 -0.005319286693713313 0.03512602294864294 -0.014655808357929574 -0.007515104167471822 -0.014655808357929574 0.012580496037905987" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.20539000      -1.52327000       4.48528000      -0.51498146       0.33566004       1.34208755
Cr       2.14871000       1.46718000       4.44882000      -0.18669654       0.68202729       0.47771070
Cr       4.16111000       0.03728000       6.00995000       1.64738724       0.15829275      -0.20297697
Cr       0.01118000       3.02554000       5.88673000       0.35908155      -0.43026735       1.80935969
O        2.33276000      -0.05622000       3.23943000      -0.63071881       0.47212795      -1.12155221
O        0.01147000       1.63131000       1.51034000      -0.64312146       0.30695134       0.25892804
O        4.16805000       1.42894000       4.53383000      -0.28889868      -0.91497840      -0.39821033
O        2.07826000       3.16117000       3.11887000      -0.91357607      -1.58914571      -0.18415408
O        2.18706000       0.06242000       5.92762000       0.45872939      -0.80476781      -0.61874739
O        0.17202000       1.61374000       4.48437000      -1.28173810       0.16098915      -0.74086859
O        0.03349000       4.45785000       4.49406000       0.51077838      -0.71218554      -0.27935824
O        1.93735000       2.86540000       5.76689000       1.08688844       1.71612363       0.36248193
Zn       1.19078000      -0.08731000       1.68070000      -0.82392276       0.68409482      -0.90586210
Zn       2.96239000       3.03450000       7.40693000       1.22078888      -0.06492218       0.20116202
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.61198309 magmom=11.9987733 free_energy=-96.61198309 stress="0.029686937327952304 -0.004358995861837507 -0.008982284495459791 -0.004358995861837507 -0.008534329806393341 0.010327463629907437 -0.008982284495459791 0.010327463629907437 -0.04378461487284237" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.22218000      -1.54299000       4.46261000       0.32745041       1.67840062       0.41254077
Cr       2.19671000       1.46330000       4.46558000      -2.81189456       0.55496040       0.21589151
Cr       0.02096000       3.15034000       3.04532000      -1.61718055      -3.54133542      -2.53522778
Cr       0.06594000       2.99200000       5.94077000      -1.57328767       0.06972684       0.72479668
O        2.20543000      -0.09478000       3.21069000       1.12346021       1.14140084      -0.43380220
O        0.06500000       1.64960000       1.43533000      -0.67430400      -0.17510105       0.30864596
O        4.08195000       1.38211000       4.59886000       1.18559239       0.66892512      -1.68550268
O        1.95071000       3.10988000       3.10254000       1.21859713      -1.03124212       0.07532929
O        2.15259000      -0.07703000       5.77991000       0.45967592       0.78025962       0.71749571
O        0.04496000       1.79355000       4.39586000       0.60166288      -2.04706814       1.02481625
O        4.06306000       1.29917000       7.41998000       0.75152610       2.72686904       2.37614426
O        1.99878000       3.13909000       5.78404000       0.37713683      -1.91685726       0.43809313
Zn       1.17186000      -0.14488000       1.65376000      -0.73021369       1.01989404      -1.69826433
Zn       2.95332000       3.03727000       7.45363000       1.36177859       0.07116749       0.05904346
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.64842864 magmom=11.9982851 free_energy=-96.64842864 stress="0.022416579629071568 -0.004454441381398043 0.0008848810496885763 -0.004454441381398043 0.0011896982924693043 0.01913561100067202 0.0008848810496885763 0.01913561100067202 -0.005877366420000628" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.26507000      -1.46847000       4.47147000      -2.48092473      -0.93802811      -0.88126276
Cr       2.08820000       1.49102000       4.50838000      -0.20347591      -0.08727001      -0.12105138
Cr       0.05226000       3.10299000       2.97368000      -1.78150616      -0.86372186       1.34420863
Cr       0.04197000       2.95497000       0.05222000      -0.23278942       2.03565929      -3.14125644
O        2.28129000       0.10090000       3.10816000      -0.88488125      -1.51536432       0.03344531
O        4.15420000      -1.32443000       4.42564000       1.53493774      -1.41478899       1.20812663
O        4.12568000       1.34629000       4.38657000       0.36780863       0.70397325       1.56450698
O        1.95024000       2.81636000       3.15622000       0.61189779       2.58192898      -0.39525072
O        2.27112000      -0.06360000       5.70734000      -0.36390863       1.19099858       2.12218432
O        4.23794000      -1.28942000       7.47063000       0.82004099      -0.33449857       0.25151234
O        4.04915000       1.42637000       7.64774000       2.41845139      -1.17283905      -1.61967893
O        2.12482000       3.14091000       5.81781000      -1.00693814      -1.31589401      -0.05778717
Zn       1.10389000      -0.15628000       1.51676000       0.41146268       0.97726576      -0.38642527
Zn       3.03033000       3.04740000       7.52255000       0.78982503       0.15257906       0.07872846
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.24499156 magmom=11.9982627 free_energy=-97.24499156 stress="-0.01578624821486348 -0.007553166843713815 0.010119909296831504 -0.007553166843713815 0.02516003176345937 -0.008060473472363877 0.010119909296831504 -0.008060473472363877 0.029667653355387173" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.19719000      -1.42218000       4.45317000      -1.04349454      -1.55069668       0.77503728
Cr       1.95747000       1.51129000       4.53663000       4.00203047      -0.83188442      -0.77162852
Cr       4.23689000      -0.01150000       5.96099000       1.58933789       0.79686623       1.06406006
Cr       4.23358000       0.01812000       3.01327000       0.97043323      -0.17194151      -0.06455209
O        2.26830000       0.08154000       3.07087000      -0.81099475      -0.80259156       0.51529902
O        4.15288000      -1.43888000       4.57434000       0.18514627       0.76473039      -0.60513624
O        4.21893000       1.34810000       4.40066000      -0.91346741      -0.61847551       1.45634325
O        2.03904000       2.93173000       3.20065000      -0.62908480       1.10920772      -0.49610589
O        2.33748000       0.12624000       5.91348000      -1.08755050      -1.11050154      -0.78916021
O        0.10916000       1.57590000       4.62439000      -1.72314328       0.76848931      -0.94598034
O        0.22596000       4.38555000       4.63322000      -0.81128727       0.35079379      -1.43507885
O        2.05382000       2.89909000       5.84230000      -0.01460087       1.52476207       1.03742509
Zn       1.04690000      -0.11213000       1.34093000       0.39913220       0.93734868       0.97068087
Zn       3.15835000       3.05348000       7.59753000      -0.11245665      -1.16610696      -0.71120343
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.41689619 magmom=11.9990282 free_energy=-97.41689619 stress="-0.0014324302390919025 -0.003869848360977906 0.01278983232183736 -0.003869848360977906 0.018896146871050387 -0.008253045031575586 0.01278983232183736 -0.008253045031575586 0.018400842508411668" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.13318000      -1.45976000       4.47599000       1.63441713      -0.30385266       1.32533439
Cr       2.03565000       1.49570000       4.53276000       1.59122263       0.22569347      -0.14058661
Cr       0.01534000       2.94081000       3.00402000       0.35092052       0.73010348       0.51635175
Cr       4.23533000       0.06724000       8.97075000      -0.23374176      -0.96219694       1.46628490
O        2.18082000      -0.05583000       3.15819000       0.24752633       1.31930113      -0.65949661
O        4.16723000      -1.38855000       4.59728000      -0.22953786      -0.23582863      -1.16264872
O        4.14196000       1.25823000       4.59845000      -0.23498954       1.61230612      -1.54782114
O        2.00497000       3.15109000       3.16991000       0.59267187      -2.27076394      -0.48669688
O        2.27523000       0.09267000       5.89476000      -0.34469873      -0.95423963      -0.65256386
O        0.06430000       1.64756000       4.57909000       0.16538578      -0.01854601      -0.49282701
O        0.27720000       4.34376000       4.44605000      -3.07657350       0.80916250       0.88158112
O        1.97224000       2.92057000       5.94188000       0.62062475       0.69582007      -0.23418137
Zn       1.01858000      -0.04735000       1.27110000      -0.58727292      -0.10020021       1.97750776
Zn       3.23825000       3.01322000       7.61875000      -0.49595471      -0.54675875      -0.79023771
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.66757598 magmom=11.9985088 free_energy=-97.66757598 stress="0.02432952267805305 0.007591056542771891 0.008592334129258567 0.007591056542771891 -0.0016396932310048598 0.0005174736475595438 0.008592334129258567 0.0005174736475595438 0.016006918467699565" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.15438000      -1.51394000       4.52673000      -1.01886414      -0.40020870      -1.24192144
Cr       2.18225000       1.49203000       4.52350000      -2.49730001       0.58240157      -0.08833824
Cr       0.04621000       2.96181000       3.03882000      -1.07888347       0.87190467      -1.29323123
Cr       4.22826000       0.05672000       3.01596000      -0.71839360      -0.32405151      -0.51187579
O        2.18065000       0.00849000       3.18551000      -0.02904736      -0.07431395      -0.82673666
O        4.11714000      -1.32419000       4.44744000       0.66585369      -0.60055949       0.45568402
O        4.05503000       1.37641000       4.52510000       1.87449642       0.13251655      -0.01851938
O        2.02561000       2.99252000       3.15718000       0.20343753       0.10224334       0.33601026
O        2.19458000      -0.07659000       5.74540000       0.11728290       1.04479788       1.89971564
O        0.07730000       1.73171000       4.47999000       0.32480917      -1.37612050       1.00496243
O        4.11968000       1.36016000       7.45803000       2.31088598      -1.39247148       0.35053169
O        1.97891000       3.06264000       5.94174000       0.46095165      -0.33466705      -0.45229974
Zn       0.97627000      -0.00036000       1.31153000       0.46979557       0.04434722       0.93555175
Zn       3.26884000       2.96493000       7.59400000      -1.08502433       1.72418144      -0.54953332
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.42504834 magmom=11.9985368 free_energy=-97.42504834 stress="0.04230517286299925 0.0013581647252557387 0.005474203621583642 0.0013581647252557387 -0.008271395474103776 0.021583064170998544 0.005474203621583642 0.021583064170998544 0.003828382227258624" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.13212000       4.42757000       4.51151000      -0.47969049       1.86997393      -1.06159901
Cr       2.20091000       1.50661000       4.51304000      -1.25170478      -0.95520048       0.83429375
Cr       0.01854000       3.01929000       3.01539000      -0.49724476      -1.52970622      -0.56000149
Cr       4.18824000       0.01366000       3.02994000       0.77222572      -0.53714591      -0.84608758
O        2.21095000       0.08655000       3.10934000      -0.45050880      -1.02978164       0.31738824
O        4.11469000      -1.33005000       4.39402000      -0.01932488      -0.23169151       1.52097395
O        4.19662000       1.46123000       4.41257000      -0.67994233      -1.57175761       1.18777208
O        2.04373000       2.85454000       3.21317000      -0.04061912       2.10724489      -1.62073674
O        2.18191000      -0.07623000       5.84764000       0.88120260       0.61322589      -0.28836575
O        0.17604000       1.62256000       4.52795000      -0.63411192      -0.26389732      -0.16831836
O        4.15843000       1.16687000       7.54195000       1.17102317       2.74798745      -1.10598675
O        2.04301000       3.10955000       5.82673000       0.22958548      -1.72303846       1.54926460
Zn       0.96261000       0.05428000       1.41452000       1.25405971       0.47857528       0.42529324
Zn       3.24708000       2.98775000       7.53434000      -0.25494960       0.02521170      -0.18389018
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.02094505 magmom=11.9987641 free_energy=-97.02094505 stress="-0.04167522651570076 -8.891144593588618e-05 -0.006802337462993394 -8.891144593588618e-05 0.014881826217196041 -0.01994003970926 -0.006802337462993394 -0.01994003970926 0.02124661702590736" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.08203000       4.45159000       4.43538000       2.75911404       0.40405015       1.24003642
Cr       2.11413000       1.47887000       4.52322000       1.76073945      -0.33587988      -0.74495631
Cr       4.19386000       0.01500000       5.95423000       2.73407308      -0.55509733       1.79536414
Cr       4.18099000      -0.07784000       2.97576000       1.96550814       0.25522006       0.27429577
O        2.22676000      -0.00630000       3.11566000      -0.19878739      -0.05673541       0.28425675
O        4.06414000      -1.34334000       4.60917000       0.29617954      -0.73932205      -1.50675892
O        0.02607000       4.20764000       1.49772000      -0.74671120       2.04505374      -1.00676297
O        2.02917000       3.05257000       3.07994000       0.17056268      -1.17347550       0.14452467
O        2.34290000       0.09658000       5.94543000      -2.63756687      -0.70397301      -0.16056520
O        0.21299000       1.46276000       4.59423000      -1.10067648       1.37118545      -0.43212977
O        0.29388000       4.29344000       4.46816000      -4.09353408       0.15609885       0.55864893
O        2.13702000       2.87136000       5.84758000      -1.17108911       1.07943832      -0.26462488
Zn       1.01790000       0.14816000       1.58729000       0.27116443      -1.00321818      -0.70290326
Zn       3.18950000       3.03742000       7.43559000      -0.00897624      -0.74334521       0.52157464
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.01805176 magmom=11.9989496 free_energy=-97.01805176 stress="-0.0017688459831506737 0.002889526160785182 -0.015346262890618757 0.002889526160785182 0.0073701692476974634 -0.014497509967660116 -0.015346262890618757 -0.014497509967660116 0.013344892805466158" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.13001000       4.48814000       4.41811000      -1.65236616      -1.49710331       2.27096549
Cr       2.10001000       1.41992000       4.50467000       1.45141586       0.12412713      -0.79204461
Cr       0.00141000       2.97990000       2.97426000      -0.37174170       1.21637401       0.79203356
Cr       0.03380000       2.85128000       5.93703000      -0.31444311       2.32830657       1.70978108
O        2.26831000      -0.10999000       3.20766000       0.03254998       1.36811128      -1.36048846
O        4.04663000      -1.43416000       4.61774000       0.89268308       0.23892858      -0.87078675
O        4.15391000       1.20689000       4.45931000      -0.03236512       1.02086693      -0.16183829
O        2.00662000       3.11675000       3.01045000      -0.02902040      -1.31065568       0.62875130
O        2.20013000       0.14359000       5.95496000       0.12454239      -1.59295581       0.01335072
O        0.12094000       1.57209000       4.55277000      -0.25931925      -0.16626918      -1.61169465
O        0.13010000       4.47584000       4.44772000       0.04997026      -1.70017741       0.13660396
O        2.00617000       2.79757000       5.80023000      -0.12697045       1.98602596       0.08337539
Zn       1.09734000       0.19837000       1.73623000       0.05581357      -1.52569827      -1.44133413
Zn       3.12851000       3.05336000       7.35476000       0.17925105      -0.48988079       0.60332539
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.70919935 magmom=12.0004038 free_energy=-96.70919935 stress="-0.0074899880850889024 -0.0022134264999006535 -0.014517399129433109 -0.0022134264999006535 0.012505315306620659 0.02083564249822313 -0.014517399129433109 0.02083564249822313 0.0012484617513649843" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.12911000       4.45552000       4.49870000      -0.72796538       0.73346171      -0.63135685
Cr       2.16299000       1.37578000       4.46256000      -1.66396962       1.79722792       0.41694742
Cr       0.03813000       3.01581000       3.02703000      -2.13393828       0.84682018      -2.54161218
Cr       0.08267000       2.91074000       5.98721000      -2.83815488       1.14360633      -0.42178599
O        2.34158000      -0.05209000       3.18564000      -0.37496269      -0.79351917       0.14815218
O        4.12943000      -1.43116000       4.44470000       0.23367221       0.43296695       0.73198866
O        4.03922000       1.38900000       4.39448000       1.99405171      -0.43223479       1.06666210
O        1.96676000       2.96297000       3.11229000       0.98951943       0.20743021      -0.54561992
O        2.06164000      -0.05622000       5.88254000       1.10161648       0.20530402      -0.29419227
O        0.02350000       1.70336000       4.31787000       0.40504127      -2.35518464       2.03299302
O        4.12413000       1.31524000       7.46009000       1.35148135       0.57831986       0.20030681
O        1.90448000       3.03305000       5.71055000       2.33340196      -1.43763001       1.27840314
Zn       1.17105000       0.17004000       1.79792000      -1.00500658      -0.82512346      -2.37400102
Zn       3.07974000       3.04408000       7.31296000       0.33521303      -0.10144510       0.93311490
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.07822794 magmom=11.9979139 free_energy=-97.07822794 stress="0.04283858655091917 0.002077102528395601 -0.019359042646941615 0.002077102528395601 0.006864266852495068 0.017203311808555385 -0.019359042646941615 0.017203311808555385 -0.029142606223205227" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.09074000       4.44126000       4.53676000       0.72902810      -0.88816952      -1.90000325
Cr       2.15586000       1.43401000       4.44594000      -1.22603066       0.61276520       1.05971427
Cr       4.20959000       0.06786000       5.96281000       0.39881330      -2.62447201       0.10864515
Cr       4.23432000       0.04156000       3.02290000       1.51482339      -1.34090634      -0.79838880
O        2.33564000      -0.08208000       3.21304000      -1.12544614       0.22959039      -0.55072052
O        4.20414000      -1.29497000       4.41712000      -0.03306126      -0.95999461       1.06012265
O        4.19091000       1.43397000       4.53385000      -0.12172045      -0.06054452      -0.34863219
O        2.02016000       2.86521000       3.15280000      -0.09074732       1.23261202      -0.83985140
O        2.17312000      -0.15766000       5.75604000       0.20099453       2.15474251       1.97185001
O        0.04637000       1.53639000       4.36573000       0.85784166       0.93056596       0.67440035
O        4.19683000       1.21315000       7.49457000       0.71102369       2.06321582      -0.05403396
O        2.10184000       3.00140000       5.79588000      -1.95618890      -1.01518544      -0.94417049
Zn       1.18954000       0.09555000       1.72930000      -1.06827532       0.02467484      -1.79876215
Zn       3.05580000       3.02727000       7.33420000       1.20894538      -0.35889430       2.35983034
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.07335959 magmom=11.9979743 free_energy=-97.07335959 stress="-0.00438886725015929 -0.0005368208029215552 0.0004882164986338565 -0.0005368208029215552 0.020110838556557722 -0.011797936990593241 0.0004882164986338565 -0.011797936990593241 0.00680774003215314" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.09981000       4.41848000       4.47894000       1.63285696       0.88310484       0.34260004
Cr       2.07293000       1.52984000       4.47422000       1.67420184      -2.46434350      -0.68105642
Cr       4.17265000      -0.00712000       5.91314000       3.00194133       0.29126176       2.91974354
Cr       4.20256000       0.10118000       3.00831000       1.03503749      -1.81616904       0.09572581
O        2.20642000      -0.06242000       3.20760000       0.54766813       0.60932434      -0.44436815
O        4.23281000      -1.29498000       4.55204000      -0.83396845      -1.22238983      -1.30877442
O        0.07307000       4.37745000       1.60637000      -1.25676948       0.28353183      -1.58491403
O        2.04249000       2.97036000       3.09475000      -0.44120543       0.13201815       0.37037476
O        2.31919000       0.05353000       5.87378000      -2.08140356      -0.74684507      -0.03730438
O        0.21027000       1.52242000       4.58089000      -2.60243005       0.95580801      -0.63590579
O        0.20075000       4.40579000       4.52390000      -1.66187106      -0.39668743      -0.20481464
O        1.98547000       2.79881000       5.79123000       0.30084389       3.13229147       1.79636269
Zn       1.15173000       0.01902000       1.55566000      -0.17947336       0.38707190      -0.41962170
Zn       3.08929000       2.99425000       7.46056000       0.86457174      -0.02797744      -0.20804732
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.79981101 magmom=11.9984973 free_energy=-97.79981101 stress="-0.001633818585302378 -3.484645155546137e-05 0.008932864057680302 -3.484645155546137e-05 0.03352010691754066 -0.018210524858009464 0.008932864057680302 -0.018210524858009464 0.022515202338920563" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.17352000       4.45426000       4.44124000      -0.97704672       1.80079145       1.57153209
Cr       2.05396000       1.50908000       4.50193000       0.98843577       0.11455542       0.76949104
Cr       0.02355000       2.93387000       2.99803000      -1.19068555       1.55831336       0.02417392
Cr       4.22829000       0.05690000       2.99685000      -0.50772950       0.09135254       0.37212244
O        2.20504000       0.04827000       3.16798000      -0.21143385      -0.28188926      -0.51194250
O        4.10626000      -1.42185000       4.52362000       0.77687112       0.31479599      -0.12481856
O        4.16713000       1.30958000       4.44376000      -0.43996210       0.96039764       1.14375014
O        1.96734000       3.07288000       3.14364000       0.62147737      -1.40869846      -0.41824424
O        2.24616000       0.14457000       5.92104000       0.72739486      -0.99363528      -1.20375508
O        0.05414000       1.70969000       4.62393000      -0.00050618      -1.08130469      -1.55114814
O        0.19972000       4.47487000       4.51622000      -0.91045130      -0.90204394      -0.26757986
O        1.91546000       3.04541000       5.91279000       1.69687064      -0.30609165      -0.34814010
Zn       1.10186000      -0.03167000       1.38959000      -0.66625248      -0.17389943       1.24124362
Zn       3.16188000       2.96397000       7.57166000       0.09301791       0.30735631      -0.69668476
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.51109189 magmom=11.9972617 free_energy=-97.51109189 stress="0.015678510192875736 -0.00019664361338807024 0.008119438007717557 -0.00019664361338807024 0.011613747946658341 0.016887479968650407 0.008119438007717557 0.016887479968650407 0.01798279836689526" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.18157000      -1.43318000       4.47791000      -1.47149648      -1.13187055      -0.25248719
Cr       2.09507000       1.48382000       4.54622000      -0.86977150       1.65713263      -0.91894295
Cr       0.04498000       2.97516000       3.06026000      -1.21259252       0.78833800      -2.26707929
Cr       4.23879000       0.01980000       3.00370000      -0.22898609       0.32307822       0.01117112
O        2.20976000       0.08817000       3.09974000      -0.40272248      -0.65978235      -0.21092637
O        4.10249000      -1.41990000       4.45871000       1.19686373       0.60277303      -0.02716403
O        3.98669000       1.36033000       4.45560000       2.22916103       0.35313706       0.48804397
O        1.98136000       2.96905000       3.20879000       0.72886125       0.35913767      -0.25732448
O        2.27429000       0.03219000       5.76460000      -0.64190893      -0.35344103       1.55214289
O        4.17025000      -1.26860000       7.45322000       1.35025729      -1.42290403       1.56239344
O        0.05914000       4.33004000       4.48770000       0.61747113       0.68167201       0.26089780
O        2.06395000       3.23661000       5.95193000      -0.66647511      -1.68754999      -0.27240201
Zn       1.03562000      -0.07753000       1.30752000      -0.04934257       0.13837890       0.95558246
Zn       3.22555000       2.95501000       7.62617000      -0.57931876       0.35190044      -0.62390536
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.57347358 magmom=11.9991337 free_energy=-97.57347358 stress="0.042728081324652924 -0.008564871308100915 0.011599308196571083 -0.008564871308100915 0.001036640086016664 0.020742821183725516 0.011599308196571083 0.020742821183725516 0.008511392160491574" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.10224000      -1.40749000       4.50336000       0.62232571      -2.23809227      -1.22673457
Cr       2.11456000       1.54146000       4.53843000       0.11435951      -0.82485883       0.06889027
Cr       4.23003000       0.05525000       6.00354000       1.00607323      -1.87121160      -0.08649092
Cr       4.23215000       0.00631000       3.00984000       0.17451603       0.25262319      -0.69251354
O        2.18051000      -0.00011000       3.06446000       0.30431955       0.19992501       0.59942590
O        0.02534000       1.75410000       1.40783000      -0.94208355      -1.31850165       1.36853461
O        4.12450000       1.42557000       4.58718000      -0.67483148      -1.21008572      -0.60581458
O        2.09009000       2.92643000       3.24539000      -0.60916073       1.51062825      -1.08676587
O        2.23926000      -0.08532000       5.83423000       0.01500087       1.61936508       0.46757747
O        0.13865000       1.57272000       4.50077000      -0.27525352       0.87028424       0.19956727
O        0.05663000       4.25819000       4.50665000       0.34860365       1.62860772       0.09352934
O        2.07349000       3.08404000       5.86197000      -0.30052910      -0.36078787       0.51293023
Zn       0.96319000      -0.11018000       1.28540000       0.83000654       1.71167756       1.18841908
Zn       3.25732000       2.96515000       7.64258000      -0.61334670       0.03042688      -0.80055470
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.4118661 magmom=11.9973038 free_energy=-96.4118661 stress="-0.01570370327051523 -0.00014831600768294023 0.010539694538526123 -0.00014831600768294023 -0.012457806961403391 -0.014630761980720572 0.010539694538526123 -0.014630761980720572 -0.002790049912080205" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.03476000       4.47515000       4.47036000       2.89310903       1.66623428       1.84678670
Cr       2.16292000       1.57822000       4.49388000       1.27610396      -2.73633001      -0.68590591
Cr       4.20861000       0.04433000       5.93000000       1.09491671      -1.13354924       3.67394722
Cr       4.23039000      -0.00915000       8.97796000       0.40002014      -0.56375482       0.67456954
O        2.24538000      -0.09726000       3.19479000      -0.34819312       1.28499243      -0.89427573
O        0.02067000       1.77184000       1.55685000      -0.90428951      -2.24739823      -0.84623016
O        4.21829000       1.27042000       4.58723000      -0.65209987       2.22497986      -2.23952276
O        2.07739000       3.13552000       3.14084000      -0.48342124      -1.55603612      -0.41429079
O        2.24427000       0.06864000       5.97073000       0.09738126      -0.62651335      -1.28235073
O        0.32780000       1.56345000       4.65666000      -3.41983130       0.18870142      -1.46409189
O        0.17268000       4.43130000       4.54814000      -1.65663024      -0.97501289      -0.26689603
O        1.97920000       2.82430000       5.83609000       1.18064769       3.03248391       1.70346123
Zn       0.90314000      -0.05915000       1.33957000       0.78596461       0.91269392       1.12798784
Zn       3.26360000       2.98745000       7.61101000      -0.26367812       0.52850886      -0.93318852
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.62382209 magmom=11.9979304 free_energy=-96.62382209 stress="-0.03307262288195287 0.00854506634428603 -0.001044313803034118 0.00854506634428603 0.005055303625611362 -0.033937920092011874 -0.001044313803034118 -0.033937920092011874 0.026542746815744825" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.10212000       4.42041000       4.51284000      -0.46360125       1.54395510       0.94416561
Cr       2.27056000       1.47747000       4.42895000      -2.48607251       1.53386520       0.98421379
Cr       0.00772000       2.95770000       3.01020000      -0.70239622       0.84500218       0.11367094
Cr       0.01630000       2.93731000       5.97380000       0.31906286       0.31382696       0.44484256
O        2.29733000      -0.01607000       3.25577000      -1.11617760      -0.58154030      -1.90940503
O        4.01174000      -1.53607000       4.68378000       0.57617019       2.17452026      -0.74366087
O        4.15160000       1.33043000       4.27567000       1.12837188       0.74060092       2.00913435
O        1.91732000       3.16530000       3.01154000       1.31244496      -1.49498928       0.98337802
O        2.32032000       0.17111000       5.83703000      -1.20116912      -1.35747509       0.88002043
O        0.01857000       1.67425000       4.55984000       1.45280512      -0.26353144      -1.11814709
O        0.13569000       4.42265000       4.54135000      -0.31153033      -1.09105467      -0.31859102
O        2.03960000       2.99227000       6.00248000      -0.46147362      -0.32308328      -2.02961274
Zn       0.88156000       0.06016000       1.47599000       2.34005278      -1.67970248      -0.28845146
Zn       3.24969000       3.04239000       7.51353000      -0.38648712      -0.36039409       0.04844252
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.0462735 magmom=12.0039042 free_energy=-97.0462735 stress="-0.0032394289697027638 -0.0004062844392742246 -0.005153048155126344 -0.0004062844392742246 -0.008021955821314155 0.01291326847577478 -0.005153048155126344 0.01291326847577478 0.0023046405134511875" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.11856000       4.46435000       4.57793000      -2.01729947       1.02947442      -2.05185698
Cr       2.24872000       1.44029000       4.42132000      -1.54338570       1.31860565      -0.08259684
Cr       0.00667000       2.94215000       3.07022000      -0.71308334       1.86759909      -2.91090611
Cr       0.04380000       2.92028000       5.98889000      -1.14729305       0.59729078       0.07876127
O        2.21032000       0.00540000       3.06613000       0.55680662      -0.56582953       0.87772228
O        3.97972000      -1.44748000       4.63799000       2.05656407       1.06436549      -1.14242535
O        4.17956000       1.44555000       4.29008000       0.03869475      -1.12316249       1.13053106
O        1.96815000       2.93873000       3.10698000       1.03085354       0.34109059      -0.03132872
O        2.22939000       0.05535000       5.80870000      -0.33931829      -0.17758274       0.68317907
O        4.22247000      -1.29430000       7.38692000       1.22519164      -2.23726624       2.44536201
O        0.06073000       4.22156000       4.50355000       0.19318724       1.80245543       0.24533006
O        2.01552000       3.08407000       5.83615000       0.30347208      -2.13399063       0.87059949
Zn       0.96142000       0.10043000       1.58080000       0.90552834      -0.73817568      -0.68517951
Zn       3.21819000       3.07095000       7.43281000      -0.54991843      -1.04487414       0.57280828
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.64911678 magmom=11.9993614 free_energy=-97.64911678 stress="0.039955765637146416 -0.0002666056066819372 -0.00802134663129894 -0.0002666056066819372 0.006264144227113167 0.007710119333679895 -0.00802134663129894 0.007710119333679895 4.2325358590078365e-05" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.03594000       4.53155000       4.54112000       1.08470678      -1.62506635      -1.11478749
Cr       2.15701000       1.46629000       4.42902000       0.15290251      -1.04651499       1.05857111
Cr       4.21086000       0.00462000       6.00516000       0.71570011      -0.45148392       0.08555238
Cr       0.01723000       2.95076000       5.99437000       0.19065515       0.72955779      -1.02379666
O        2.25662000      -0.07028000       3.10523000      -0.19839537       0.13176463       0.54876094
O        4.23572000      -1.19413000       4.45746000      -0.73922702      -2.65447307       1.48634817
O        4.17117000       1.33542000       4.50772000       0.09318592       0.45260015       0.06293144
O        2.13519000       2.86190000       3.18156000      -0.93348065       1.99343624      -1.41755037
O        2.14225000      -0.07539000       5.86600000       0.65785686       0.72601119       0.42376883
O        0.18476000       1.52483000       4.53408000      -0.93880920       0.74573268      -0.75599615
O        0.06085000       4.28443000       4.49358000       0.01068194       0.71992673      -0.09769307
O        1.99990000       2.89322000       5.74905000       0.65779541       1.18998353       1.33194957
Zn       1.06054000       0.09250000       1.61954000      -0.48734711      -0.27630553      -1.04249874
Zn       3.16998000       3.04199000       7.40046000      -0.26622534      -0.63516910       0.45444005
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.71255782 magmom=11.9986312 free_energy=-97.71255782 stress="0.013517674623903738 0.0028224064696076236 -0.005692951102635389 0.0028224064696076236 0.021245038123826807 0.001883272487457333 -0.005692951102635389 0.001883272487457333 0.016860900670558582" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.02852000       4.50252000       4.46623000       2.22544385      -1.09822042       1.43647330
Cr       2.10001000       1.46562000       4.48434000       1.24413350       0.36841794       0.72584429
Cr       4.22049000       0.02057000       5.96096000       0.84536526      -1.57158539       1.56290436
Cr       0.00971000       2.99571000       5.97033000       0.88588624      -0.51118107       0.96209844
O        2.29840000      -0.07206000       3.25659000      -0.84375550       1.06155597      -1.99179784
O        0.04858000       1.66286000       1.49946000      -1.19769941       0.12501545       0.00570946
O        4.13324000       1.30432000       4.63078000       0.21036067       1.61953916      -2.08621955
O        2.06831000       3.06918000       3.09629000      -0.64179774      -0.78907504       0.36452388
O        2.22018000      -0.08135000       5.91369000      -0.16561701       0.34993075      -0.23741454
O        0.19553000       1.56064000       4.54846000      -1.46369013       0.68169471      -0.62675964
O        0.10794000       4.40940000       4.47512000      -0.73735742      -0.75506078       0.22327442
O        2.04477000       2.91129000       5.84432000      -0.81209246       0.88965936      -0.82026658
Zn       1.11670000       0.06917000       1.59806000      -0.08962205      -0.73616399      -0.29514643
Zn       3.12171000       2.98995000       7.40165000       0.54044221       0.36547333       0.77677641
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.3222628 magmom=11.9989993 free_energy=-97.3222628 stress="-0.017052120936803025 -0.0042739273005874085 -0.006308711392226551 -0.0042739273005874085 0.031070041582022315 -0.006394931412046229 -0.006308711392226551 -0.006394931412046229 0.014101799662211124" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.14900000       4.42574000       4.45252000      -0.72598075       2.96738677       0.14251336
Cr       2.10613000       1.48072000       4.58831000      -0.14519007       0.51616464      -1.52468267
Cr       0.02754000       2.96309000       2.98381000      -1.99656034       1.32621997      -0.68879784
Cr       0.03675000       3.02574000       5.99086000      -2.28369239       0.59616736       0.44143884
O        2.21661000       0.09880000       3.15007000       0.56165558      -0.65189955       0.70361049
O        4.07812000      -1.47161000       4.58992000       1.24137598       0.80669788      -1.12268040
O        4.10497000       1.48264000       4.42018000       0.14934382      -0.96134025       0.51987984
O        1.86335000       3.14477000       3.07625000       2.88224330      -1.64908022      -0.56740484
O        2.32079000       0.00760000       5.86221000      -1.41798102      -0.06116370       0.08417868
O        4.20663000      -1.23008000       7.45304000       0.91230516      -2.11454791       1.18606959
O        0.10064000       4.35690000       4.49378000      -0.35839461       0.64227272      -0.10428113
O        1.94240000       3.10608000       5.80772000       1.19693731      -1.67554931       1.11502751
Zn       1.17063000       0.00283000       1.54816000      -0.53439380      -0.10629061      -0.54433453
Zn       3.09508000       2.94762000       7.44651000       0.51833182       0.36496220       0.35946309
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.23083422 magmom=11.9988553 free_energy=-97.23083422 stress="0.015040002086641358 0.0002531633621001593 0.005915075520992149 0.0002531633621001593 0.01519536033289745 -0.006817205393089706 0.005915075520992149 -0.006817205393089706 0.006451890313340415" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.23133000      -1.51006000       4.45688000      -3.13444460       0.16481685      -0.34309875
Cr       2.11675000       1.53889000       4.61628000      -1.11356983       1.21343230      -2.78012349
Cr       4.22856000      -0.04333000       5.99684000       0.28844777       0.70164148       0.31764193
Cr       4.18461000       0.09734000       3.03270000       0.37832001      -1.19753676      -1.95804678
O        2.22468000       0.18079000       3.14855000      -0.69545138      -1.55397705      -0.00904372
O        4.08429000      -1.35217000       4.49253000       1.74073749       0.06480208      -0.05501774
O        4.07382000       1.50253000       4.26065000       0.71116198       0.42653194       2.72918100
O        2.02341000       2.92760000       3.06355000      -1.17566350       0.88499556       1.80620706
O        2.21898000       0.09191000       5.78649000       0.33556767      -1.62253377       1.14929372
O        4.13482000      -1.29232000       7.51953000       1.07877054      -0.46790974       0.02044670
O        0.04482000       4.33235000       4.49298000       0.79996692       0.38088495      -0.82797549
O        1.96512000       3.05410000       5.85358000       0.48618086       0.11002494       0.29554150
Zn       1.21198000      -0.09610000       1.45834000      -0.58497260       0.55935521       0.44603710
Zn       3.09921000       2.91725000       7.52657000       0.88494868       0.33547201      -0.79104303
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.31304853 magmom=11.9989396 free_energy=-96.31304853 stress="0.04307067960805936 -0.0033736692445936857 0.011268605773928417 -0.0033736692445936857 -0.01125734383203902 0.016256386681634944 0.011268605773928417 0.016256386681634944 -0.027508518335508596" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.13942000      -1.41259000       4.44863000       0.41032602      -2.66212098       1.00754660
Cr       2.07755000       1.64118000       4.51871000       0.13997542      -4.30574325       3.43145028
Cr       4.17430000      -0.01487000       6.02723000       1.25390139      -0.60633640      -1.30492122
Cr       4.08391000       0.13785000       2.97659000       3.08141717      -1.13208324       0.21057565
O        2.16572000      -0.00676000       3.19580000      -0.47884309       1.12850116      -1.58884430
O        0.16939000       1.86201000       1.38031000      -1.92702910      -1.52500279       1.31082996
O        4.10366000       1.45367000       4.53706000      -0.19116954      -0.50036345      -0.16797411
O        2.07986000       2.88984000       3.30112000      -0.62740803       3.69129609      -3.66157865
O        2.18771000      -0.04969000       5.79136000       0.90208500       0.83326850       0.02205349
O        0.06271000       1.56353000       4.61611000      -0.45653245       1.31350140      -0.79057716
O        0.12456000       4.34396000       4.37567000      -0.31919815       0.67890178       1.19504608
O        2.08377000       2.96587000       5.92066000      -0.73709856       1.62891642      -0.48211895
Zn       1.22392000      -0.18883000       1.37157000      -1.04817524       0.98233106       1.33349486
Zn       3.14667000       2.89848000       7.59638000      -0.00225083       0.47493372      -0.51498252
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.62507494 magmom=11.9985459 free_energy=-96.62507494 stress="0.0032390167866816 -0.0007312591101316862 0.004752715175807414 -0.0007312591101316862 -0.001345886503401411 -0.003040371527558368 0.004752715175807414 -0.003040371527558368 -0.0013453303724552765" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.06439000      -1.43875000       4.48130000       2.12967921       0.46498635      -0.20219510
Cr       2.05501000       1.58237000       4.54558000       1.64145370      -0.20184565      -0.24628917
Cr       4.20516000      -0.01495000       5.99814000       1.80930614      -0.19859414       0.47821365
Cr       4.15495000       0.09054000       2.94147000       0.96606115      -0.61478473       2.00759662
O        2.11045000      -0.04060000       3.05644000       1.09512459       1.32553245       0.76793049
O        0.10703000       1.82581000       1.46721000      -1.14809346      -1.69655568      -0.64039755
O        4.07238000       1.35003000       4.74231000      -0.13883403       1.90133266      -3.21879723
O        1.97278000       3.24915000       3.14307000       0.54598003      -2.74753949      -0.66258741
O        2.31324000      -0.05201000       5.79372000      -2.00975801       1.01968358       0.76480398
O        0.16590000       1.70177000       4.55782000      -1.54840693      -0.63422025      -0.24908082
O        0.15354000       4.40860000       4.46652000      -1.63936033       0.23526616       0.57694203
O        2.04716000       3.12240000       5.84171000      -0.33434161      -0.55163844       0.61154659
Zn       1.18130000      -0.22626000       1.35439000      -0.91181261       0.68966767       0.74625214
Zn       3.19438000       2.90835000       7.62934000      -0.45699783       1.00870952      -0.73393824
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.03318856 magmom=11.9982374 free_energy=-97.03318856 stress="-0.027788729452168023 -0.0045265772611129095 0.013029105355174085 -0.0045265772611129095 0.025981841832902624 0.015026265323968458 0.013029105355174085 0.015026265323968458 0.027745961614271487" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.08810000      -1.45956000       4.49319000      -0.35622400       1.32292782      -0.86511296
Cr       2.10325000       1.50638000       4.57504000      -0.82208011       1.49103572      -1.78537374
Cr       0.06497000       2.98230000       2.95159000      -2.52086272       0.85038813      -0.12967903
Cr       0.03140000       3.00123000       6.01203000      -1.87183646       0.62372778       0.09955019
O        2.27413000       0.15366000       3.07031000      -0.99172973      -0.99123013       0.62219528
O        4.03816000      -1.42855000       4.49463000       1.16228810       0.60302780      -0.08493095
O        4.01685000       1.43588000       4.45236000       1.07926526      -1.00253802       0.68948819
O        1.91986000       3.22055000       2.94741000       0.68785562      -0.39994558       1.82905420
O        2.20680000       0.11963000       5.86214000       0.46408631      -1.19676838      -0.02903752
O        0.06616000       1.77865000       4.46203000       0.45165669      -1.52424886       0.36299024
O        0.02856000       4.44080000       4.65374000       1.30138070      -0.72190065      -1.49935717
O        1.94847000       3.15661000       5.81999000       1.31221285      -1.40716274       0.86215696
Zn       1.09758000      -0.21891000       1.38691000       0.13078479       1.36920648       1.13003549
Zn       3.21654000       2.97164000       7.61833000      -0.02679730       0.98348063      -1.20197920
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.69790285 magmom=11.9978514 free_energy=-97.69790285 stress="-0.0034604246173756178 -0.00956924195557454 0.004093893054515354 -0.00956924195557454 0.023104363850669916 -0.017222109424004896 0.004093893054515354 -0.017222109424004896 0.03302257767535139" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.09028000      -1.42387000       4.47179000      -0.90807341      -0.93339045       0.85283374
Cr       2.11400000       1.51674000       4.52095000      -0.45659636       1.24917223      -0.50288713
Cr       0.03109000       3.01013000       2.92283000      -1.23820404      -0.19699488       1.34297019
Cr       0.03841000       2.95626000       0.06528000      -0.29160585      -0.54306150      -2.34261516
O        2.27645000       0.12311000       3.19856000      -1.07730500      -1.40327914      -1.50805949
O        3.98903000      -1.48219000       4.49882000       2.13512963       0.82958017       0.07740709
O        4.10665000       1.35305000       4.32670000       0.40640352       0.28254365       2.23114428
O        1.95408000       3.08796000       3.11894000       0.84919147      -0.41371610      -0.19737198
O        2.18802000       0.08884000       5.84673000       0.43875834      -0.73674344       0.32198617
O        0.08242000       1.65403000       4.43624000       0.42324488       0.33365728       0.36442813
O        0.13233000       4.32333000       4.56238000      -0.71290242       0.56131250      -0.75324274
O        2.02845000       2.95829000       5.89082000       0.12692329       0.51406008       0.08915711
Zn       1.03312000      -0.14575000       1.46625000       0.58816077       1.28046211       0.35338523
Zn       3.22884000       3.06411000       7.55479000      -0.28312482      -0.82360251      -0.32913543
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.24383286 magmom=11.9988088 free_energy=-97.24383286 stress="0.029451227097820852 -0.0067284606765871 -0.0038128368812108434 -0.0067284606765871 -0.014368800968088624 0.004135647383677015 -0.0038128368812108434 0.004135647383677015 -0.008094539235957874" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.05442000      -1.44903000       4.49279000       1.37798171      -1.95128327       0.58391384
Cr       2.10884000       1.56677000       4.44642000       1.82980041      -3.23596844       1.61217150
Cr       4.17549000       0.01603000       5.97297000       1.78153052      -1.49688236       0.44437998
Cr       0.01720000       2.91285000       5.98851000       0.30090942       0.74586328       0.20227243
O        2.12464000      -0.12749000       3.12959000       1.33061660       1.40130267      -0.20600298
O        0.01870000       1.67136000       1.50880000      -1.16087066      -0.70556562      -0.20286010
O        4.22716000       1.24124000       4.54416000      -0.75448051       1.42725350      -1.65252794
O        2.09659000       2.95537000       3.26498000       0.00355507       1.71248126      -2.60509241
O        2.25747000      -0.06725000       5.83698000      -1.27319863       0.75209946       0.53684766
O        0.19534000       1.61801000       4.48355000      -1.30106148       0.10354414       0.04823656
O        0.14636000       4.28487000       4.37502000      -1.14417089       1.17848513       1.96657204
O        2.08918000       2.84958000       5.92087000      -0.82634548       1.32026379      -0.44026766
Zn       1.00296000      -0.01622000       1.55763000       0.13080820      -0.18942522      -0.73755475
Zn       3.22825000       3.11249000       7.47721000      -0.29507429      -1.06216834       0.44991183
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.75453669 magmom=11.9985011 free_energy=-97.75453669 stress="0.04064434096378496 0.0028740505511188645 -0.004423536261851812 0.0028740505511188645 0.012703602521572882 0.00326305009830287 -0.004423536261851812 0.00326305009830287 0.019004086319020643" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.08223000       4.42860000       4.52898000       0.47264813       1.09539840      -1.23244613
Cr       2.19176000       1.47205000       4.44581000      -0.24350090      -0.34197646      -0.00450489
Cr       4.17467000      -0.03519000       6.04217000       1.08852179       1.17635130      -0.99494331
Cr       0.01133000       2.92008000       5.93535000      -0.52865894       1.75131882       1.54906751
O        2.24850000      -0.14504000       3.11186000      -0.17551587       0.95364838       0.43395410
O        0.04348000       1.74281000       1.48448000      -1.25347377      -1.17669591       0.62265848
O        4.15203000       1.31848000       4.53651000      -0.05879498       0.23856464      -0.23042686
O        2.18789000       3.02763000       3.07491000      -1.47668759      -0.59629265       1.28554583
O        2.18259000      -0.09770000       5.87442000       0.08307492       0.62253065       0.01549700
O        0.15641000       1.65414000       4.51514000       0.04834922      -0.91407552      -1.05603337
O        0.01977000       4.38047000       4.50077000       0.72849759      -0.68131468      -0.25198115
O        1.97326000       2.97655000       5.80575000       1.06690556      -0.41566039       0.43310954
Zn       0.98662000       0.09684000       1.60590000       0.50854562      -1.13379502      -0.52811529
Zn       3.20870000       3.09765000       7.42609000      -0.25991077      -0.57800156      -0.04138146
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.02039824 magmom=11.999003 free_energy=-97.02039824 stress="-0.02758385032976759 0.0006636333324281648 -0.0029717362544103357 0.0006636333324281648 0.0058351034265697365 0.010772477507119047 -0.0029717362544103357 0.010772477507119047 0.010237624489745644" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.14329000       4.37299000       4.48864000      -1.42714409       2.35070024      -0.27715278
Cr       2.25301000       1.33955000       4.46974000      -3.84731426       3.76850719       1.39097800
Cr       0.00371000       2.96169000       3.05734000      -0.84820624       1.18482502      -0.93504550
Cr       4.23639000       0.01935000       8.97055000       1.42074529      -0.90232671       0.52852215
O        2.37470000       0.02136000       3.20745000      -2.48762027      -1.84510750      -2.15452909
O        4.01781000      -1.34722000       4.54879000       1.94304035       0.06487015      -0.20302693
O        4.08511000       1.45199000       4.44881000       2.48554702      -0.63423268       0.75730479
O        1.98117000       3.02409000       3.08167000       0.55132405      -0.70144579      -0.39848944
O        2.15347000      -0.00293000       5.88380000       0.61816985      -0.47133530       0.46492671
O        0.10614000       1.61617000       4.39578000       0.20206109      -0.52083345       1.13834678
O        0.05359000       4.34367000       4.61358000       0.26672302       0.47329590      -1.77840420
O        1.98246000       3.00652000       5.74947000       0.63080014      -1.52400217       1.52335762
Zn       0.99715000       0.16466000       1.62449000       0.71787958      -0.96363288      -0.55504137
Zn       3.16781000       3.04082000       7.37383000      -0.22600551      -0.27928203       0.49825326
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.87884889 magmom=11.9971783 free_energy=-96.87884889 stress="-0.01872188635796127 0.010458637170496903 -0.022982922514256675 0.010458637170496903 0.02644143426512294 -0.014690964862692373 -0.022982922514256675 -0.014690964862692373 0.006974709145624802" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.13036000       4.44818000       4.40437000      -0.24854837      -0.11647820       0.88348434
Cr       2.10705000       1.38155000       4.56037000      -0.32534006       0.96026744      -1.69164298
Cr       0.02213000       3.01999000       3.01425000      -1.40639380      -1.21179440      -0.26971617
Cr       0.04332000       3.10226000       0.05275000      -0.19272941      -2.08737572      -1.05119252
O        2.15647000      -0.01838000       3.06830000       2.07584266      -0.15295596       2.04846302
O        4.02429000      -1.40185000       4.60889000       0.94434891       1.06818505      -1.25268447
O        0.09829000       4.40048000       1.47944000      -1.38416373      -0.32342956       0.31148990
O        1.87193000       2.89718000       3.14491000       3.14137494       0.14686964      -0.41054047
O        2.28299000       0.05102000       5.90950000      -0.78221668      -1.11134747      -0.00579576
O        0.11307000       1.54290000       4.43367000      -0.38998705       0.31320289       0.98737443
O        0.19106000       4.29029000       4.45105000      -0.96881401       1.17335539       1.12513499
O        2.06325000       2.76543000       5.88523000      -1.59639707       1.73368385      -1.16402748
Zn       1.05386000       0.18787000       1.60950000      -0.22219670      -0.75577507      -1.61079444
Zn       3.11558000       2.95320000       7.34559000       1.35522038       0.36359212       2.10044762
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.52993804 magmom=11.9990687 free_energy=-96.52993804 stress="-0.007682179885919355 0.00664336463397232 0.002349068580292194 0.00664336463397232 -0.005013896960991032 0.005632336680517864 0.002349068580292194 0.005632336680517864 -0.012920756832454212" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.09045000       4.51595000       4.36617000       1.73412589      -2.27923799       2.19368690
Cr       1.92608000       1.48376000       4.57873000       3.18788655      -2.07017332      -1.41658520
Cr       4.21671000       0.02087000       5.96681000       1.44154462      -1.20205528       1.38500735
Cr       0.08245000       3.08057000       0.07428000      -2.45397569      -0.70462162      -1.30790005
O        2.23524000      -0.10349000       3.20614000      -0.13043623       2.67367328      -1.71199042
O        0.00234000       1.75041000       1.47111000      -0.83225739      -1.42647108       0.57686433
O        0.12816000       4.25333000       1.56112000      -0.61003578       2.47930280      -0.13196108
O        2.22466000       2.83912000       3.16676000      -1.60940058       0.88805014       0.25880583
O        2.29736000      -0.04720000       5.88897000      -1.33661135       0.13931475      -0.14835893
O        0.07021000       1.55267000       4.62640000      -1.39616197       0.55411814      -0.97269941
O        0.17746000       4.36603000       4.42279000      -0.80297625      -0.19291563       0.42328667
O        1.90674000       2.84692000       5.86276000       2.36012215       1.70384160       0.38623616
Zn       1.11532000       0.16511000       1.52676000       0.06441757      -1.11095065       0.03051643
Zn       3.11694000       2.87561000       7.40869000       0.38375847       0.54812488       0.43509143
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.18541745 magmom=11.9976429 free_energy=-97.18541745 stress="0.05926900073762455 0.012544364946459217 0.005929578410185724 0.012544364946459217 0.0029845968028245993 -0.0019130014320578458 0.005929578410185724 -0.0019130014320578458 -0.002855497708932741" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.13881000      -1.50757000       4.42722000       0.38879078       0.62886509       0.50766617
Cr       1.92126000       1.48079000       4.51698000       2.63585949       0.59655414       1.30282744
Cr       4.22978000      -0.03036000       5.98397000      -0.07719055       0.93347351       0.24966167
Cr       0.01351000       3.03297000       0.03063000       0.49349697       1.92902159       0.41281279
O        2.31100000       0.14409000       3.20859000      -1.42649864      -1.16835340      -1.31020037
O        0.01558000       1.71552000       1.44880000      -0.51316276      -0.79196744       0.76252870
O        4.23966000       1.41160000       4.61324000      -0.56380988      -0.41359575      -0.31728060
O        2.24236000       2.94850000       3.26615000      -1.83913106      -0.15157483      -1.28586110
O        2.15990000      -0.09241000       5.79180000       0.65436473       1.13278352       0.28206247
O        4.17052000      -1.31574000       7.61032000       0.77467069      -0.66509072      -1.18187931
O        0.09752000       4.34224000       4.47919000       0.35569814      -0.32126731      -0.36073296
O        2.02473000       3.18564000       5.85329000      -0.19752414      -1.95458554       0.41975827
Zn       1.16718000       0.08895000       1.44836000      -0.51409211      -0.75635780       0.67092100
Zn       3.13861000       2.84061000       7.49287000      -0.17147165       1.00209495      -0.15228417
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.42897721 magmom=11.9983656 free_energy=-97.42897721 stress="0.022420034903557623 0.0009153226435595734 0.0019522299909970077 0.0009153226435595734 0.012481555760072668 0.01045250018168284 0.0019522299909970077 0.01045250018168284 0.002746313104857909" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.19943000      -1.51851000       4.52003000      -1.34591959       0.58274591      -0.95389713
Cr       2.06779000       1.50431000       4.50589000      -0.47538278       1.74643060      -0.35662405
Cr       4.23272000      -0.02276000       6.00752000      -0.92977787       0.82339720      -1.02901465
Cr       4.19004000       0.07678000       3.00204000       0.62231685      -0.57007424       0.53533602
O        2.19142000       0.22523000       3.02033000       0.65857902      -1.40445482       0.89289748
O        4.13196000      -1.40048000       4.55274000       0.48481871       0.77441605      -1.04301860
O        4.02926000       1.45869000       4.58519000       1.19847849      -0.55527740      -0.90329348
O        1.90814000       3.02870000       3.19432000       1.79677636      -0.24287514      -0.85044309
O        2.17471000       0.04370000       5.72457000       0.14340952      -0.74603270       1.35689348
O        4.23419000      -1.27289000       7.44635000       0.33012121      -1.42586252       1.57553614
O        0.11200000       4.25995000       4.48312000      -0.20548944       1.92817133       0.33519204
O        2.11068000       3.15617000       5.89193000      -1.24349345      -1.54307815       0.42890934
Zn       1.18489000      -0.01706000       1.40906000      -1.16890859      -0.04759803       0.10806579
Zn       3.15303000       2.85912000       7.56061000       0.13447155       0.68009191      -0.09653931
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.59290532 magmom=11.9999689 free_energy=-97.59290532 stress="-0.02979835847071674 0.003966589287032992 0.012218310363451288 0.003966589287032992 0.04355169809253529 -0.015255140146656172 0.012218310363451288 -0.015255140146656172 0.03659049236452321" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.17576000      -1.49862000       4.56519000      -1.84313323       0.18593857      -1.24997745
Cr       2.16584000       1.60059000       4.48807000      -2.33863526      -1.22239316      -0.81656313
Cr       4.19043000       0.02563000       5.99405000       0.69691718      -0.30843760       0.32301567
Cr       4.17073000       0.08298000       2.99306000       0.91720018      -2.29343520      -0.89559375
O        2.22044000       0.04057000       3.04473000      -0.43919597      -0.10722980       0.80625487
O        4.06075000      -1.32503000       4.48837000       1.17345426      -0.41422365       0.06563425
O        4.06958000       1.36081000       4.41508000       1.29079962       1.14948225       1.00267494
O        1.88130000       3.04941000       3.01879000       1.16046732       0.14541071       1.72234564
O        2.25014000       0.07414000       5.82054000      -0.47272075      -0.43313645      -0.05538743
O        0.15159000       1.60538000       4.51037000      -0.77327696       0.69997584      -0.24572224
O        0.12093000       4.41745000       4.53789000       0.29933622      -0.62146483      -0.39575218
O        1.95421000       2.88294000       5.92775000       0.77371559       1.68525012      -0.16641944
Zn       1.14255000      -0.11517000       1.38685000      -0.63067258       0.65241446       0.80561193
Zn       3.17143000       2.91714000       7.61240000       0.18574439       0.88184874      -0.90012167
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.23412343 magmom=11.9993909 free_energy=-97.23412343 stress="-0.00432212508914423 -0.012236175828237376 0.007875032905985093 -0.012236175828237376 -0.003113369072574099 0.0014486240966623898 0.007875032905985093 0.0014486240966623898 0.008989488794817396" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.06324000       4.53066000       4.54107000       2.00173077      -0.57944550       0.98202499
Cr       2.12741000       1.62638000       4.43578000       0.87965643      -2.84635940       0.89975051
Cr       4.18910000       0.05580000       5.98442000       1.66796794      -0.39455085      -0.31738312
Cr       4.20366000      -0.03548000       8.94527000       0.22315455       0.19840572       1.03590662
O        2.23833000      -0.14012000       3.24863000      -0.75422494       2.43888225      -2.30765883
O        4.15173000      -1.28332000       4.45351000       0.12624624      -1.24294285       1.00816477
O        0.03729000       4.34038000       1.39968000      -2.27130141      -0.90982490       0.80626736
O        2.06771000       3.08275000       3.20144000      -0.71660239      -0.11537386      -1.00617421
O        2.27598000       0.00634000       5.87376000      -0.63286543       0.66945612      -0.04185456
O        0.17689000       1.63258000       4.53083000      -1.12940979      -0.07035064      -1.21808627
O        0.16271000       4.43368000       4.53244000      -1.81733514      -0.47696583      -0.44246649
O        1.91631000       2.91462000       5.85529000       1.60779478       1.08889378       0.67635531
Zn       1.06928000      -0.16719000       1.40480000       0.89956052       2.23055210       0.78869123
Zn       3.20312000       3.02029000       7.61529000      -0.08437212       0.00962386      -0.86353730
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.20618682 magmom=11.9987963 free_energy=-97.20618682 stress="0.06676425230608383 -0.006857262031769126 0.001638222837560457 -0.006857262031769126 -0.010463273469581265 0.012111676907575059 0.001638222837560457 0.012111676907575059 -0.00722115822300732" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.02996000      -1.42970000       4.54617000       0.95071076      -0.11340467       0.10155084
Cr       2.10999000       1.48817000       4.43241000       0.48719919       0.62834438       1.23718852
Cr       0.03958000       3.04802000       2.95751000      -0.39645706      -1.18116397       0.64784829
Cr       0.02750000       2.82027000       5.96408000      -0.36206577       2.26947917       0.83516198
O        2.13874000       0.03820000       3.13968000       0.64773612      -0.99236266      -0.33588492
O        0.01880000       1.58322000       1.57139000      -0.91969642       0.41159298      -1.04443059
O        4.08662000       1.21025000       4.52647000       0.70739493       1.89575302      -2.05175270
O        2.10988000       3.07676000       3.30713000      -0.23286011      -0.21809148      -2.32521321
O        2.23219000       0.03119000       5.85747000      -0.58944453       0.14570776       0.04801083
O        0.05277000       1.72328000       4.34891000       1.03756144      -1.18204203       1.47718157
O        4.23348000       1.29988000       7.45360000       0.57179884       1.08013886       1.05651368
O        2.12706000       3.15655000       5.86025000      -1.29575168      -1.67735035       0.51749818
Zn       1.01986000      -0.11950000       1.47383000       0.08246372       0.16792189       0.06415616
Zn       3.23594000       3.14006000       7.56215000      -0.68858943      -1.23452290      -0.22782865
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.04627997 magmom=11.997125 free_energy=-97.04627997 stress="0.023976476963456637 -0.0088022699226245 -0.0029367664269439827 -0.0088022699226245 0.010205047663119665 0.005283288895935437 -0.0029367664269439827 0.005283288895935437 0.014006671760566988" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.06003000      -1.43253000       4.56906000      -0.38593072      -1.32667020      -1.57553351
Cr       2.11869000       1.37551000       4.48297000      -0.25055630       3.31130240      -1.27103538
Cr       0.10436000       2.99530000       2.95531000      -1.51025638       0.82045654       0.24471671
Cr       0.06858000       2.81611000       6.02849000      -0.95975138       3.05221214      -1.39155091
O        2.19298000       0.11001000       3.01255000       0.44424367      -1.82931893       1.24935302
O        4.15009000      -1.40510000       4.51334000      -0.57494033      -0.06475952       0.25425839
O        4.01081000       1.28937000       4.39705000       2.15684584       0.04125805       0.75624455
O        2.04575000       3.03125000       3.04558000      -0.04987217       0.25020957       1.23377352
O        2.12384000       0.05087000       5.81836000       0.41112652      -0.93499820       1.13986686
O        0.15018000       1.68344000       4.41431000       0.38647811      -0.47578597       0.51219918
O        4.20310000       1.28877000       7.51270000       1.53026356       0.46827878      -0.24933967
O        2.07871000       3.13417000       5.89020000      -0.63571582      -1.24840084      -0.30025813
Zn       0.97678000      -0.05290000       1.54660000      -0.08973137      -0.37359251      -0.63018551
Zn       3.23345000       3.19558000       7.49383000      -0.47220322      -1.69019131       0.02749089
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.75747403 magmom=12.0008595 free_energy=-96.75747403 stress="-0.07330690680117057 -0.008710467415903015 -0.0031178942977620563 -0.008710467415903015 0.023115826918949384 -0.014232087913387684 -0.0031178942977620563 -0.014232087913387684 0.04027317707818097" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.07517000       4.47148000       4.52168000       0.51892847      -0.29899695      -0.32961668
Cr       2.14760000       1.42118000       4.48177000       1.53246144       0.00171831      -0.09343435
Cr       0.07948000       2.97604000       2.98182000      -2.32083803       0.45396657       0.17204073
Cr       0.04523000       2.99633000       6.01968000      -0.80412037      -0.43914033      -0.88649608
O        2.33177000      -0.12653000       3.15924000      -1.82657620       1.40459081      -0.93035568
O        3.94486000      -1.31933000       4.47517000       3.36076426      -1.18926258       0.98159390
O        0.01688000       4.37468000       1.38183000      -1.50574044      -0.78157080       1.53881542
O        1.93841000       3.01166000       2.97747000       1.92797044      -0.52452286       0.87447016
O        2.11037000      -0.06688000       5.86357000       1.15361008       0.69477920       0.45025742
O        0.30285000       1.58507000       4.60289000      -2.90737306       0.03062403      -1.50441991
O        0.23050000       4.35272000       4.52167000      -2.86840555      -0.05782866      -0.71580755
O        1.91902000       2.88385000       5.81921000       2.87569023       0.70976631       0.69824411
Zn       0.93332000       0.00738000       1.59612000       1.04564172       0.90505458      -0.35069920
Zn       3.20227000       3.16169000       7.42055000      -0.18201300      -0.90917763       0.09540772
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.36795765 magmom=11.998936 free_energy=-97.36795765 stress="0.029541669479839664 0.005217324252195205 -0.00880051504743565 0.005217324252195205 0.008084409647378624 -0.011131265896948982 -0.00880051504743565 -0.011131265896948982 0.015314093235082114" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.12275000       4.38081000       4.46315000       1.22410623       1.07311169       0.78997700
Cr       2.21930000       1.46762000       4.47751000      -1.65982169      -1.57692769       0.43712179
Cr       4.19818000      -0.02094000       6.01733000       1.43691065      -1.30578443       0.71989334
Cr       4.22817000       0.14188000       8.95794000       0.58244652      -3.06739203       0.49628048
O        2.22657000      -0.12274000       3.19946000       0.38045525       1.06209692      -0.75819021
O        4.19131000      -1.38632000       4.59668000      -1.35472526       1.17039859      -1.06365135
O        4.22980000       1.28690000       4.59974000      -0.29122923       1.18270293      -1.41758136
O        2.05685000       2.91964000       3.13024000       0.11560252       0.07363815      -0.38052950
O        2.29454000      -0.08238000       5.91270000      -1.49825971       0.10876190      -0.30145331
O        0.09448000       1.58299000       4.52898000       0.75871844       1.22681002       0.08847294
O        0.12516000       4.36590000       4.42581000      -0.15313156       0.13878121       0.78083181
O        2.12456000       2.80712000       5.82233000      -1.38736099       1.79813952      -0.17871595
Zn       0.94313000       0.08956000       1.62062000       1.58599341      -1.49739480      -0.42571436
Zn       3.16342000       3.08018000       7.36214000       0.26029541      -0.38694199       1.21325868
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.44337631 magmom=11.9989145 free_energy=-97.44337631 stress="0.0392122814453691 0.006126322842670706 -0.010089825909410748 0.006126322842670706 -0.012427989761863838 0.012303542277478227 -0.010089825909410748 0.012303542277478227 -0.020496129879615334" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.22634000       4.38083000       4.44642000      -0.84654644       2.30682091      -0.16923389
Cr       2.18750000       1.43560000       4.50954000      -1.59341435       0.47240888       0.79921912
Cr       4.16281000      -0.06160000       6.06460000       1.29241433       1.83411103      -1.46855344
Cr       4.20882000       0.09988000       8.93456000       0.58651522      -0.81345492       1.45400639
O        2.21844000       0.05089000       3.14519000       0.21008744      -1.09876441      -0.04027361
O        4.20427000      -1.26040000       4.53696000      -0.28858316      -1.07532992      -0.93812479
O        4.10289000       1.32548000       4.56864000       1.22161392       0.67361849      -0.35575397
O        2.17203000       2.87671000       3.22770000      -0.63268221       0.80142751      -1.74702285
O        2.23872000      -0.06029000       5.87309000      -1.04333528      -0.16346444       0.13710110
O        0.03137000       1.75465000       4.48368000       0.33790435      -2.44520314       1.28758253
O        4.23822000       1.33268000       7.46937000       1.00107517       0.82687221      -0.29640037
O        2.07381000       3.02860000       5.75636000      -0.57689510      -0.76525311       1.22833022
Zn       1.02185000       0.09913000       1.61549000       0.09329697      -0.76701842      -0.86620307
Zn       3.14534000       2.99667000       7.37359000       0.23854913       0.21322934       0.97532665
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.33657646 magmom=11.9984595 free_energy=-97.33657646 stress="0.011963996266796607 0.0024647759920677034 -0.0007217950848780729 0.0024647759920677034 0.024505700901062608 0.00793221293146459 -0.0007217950848780729 0.00793221293146459 0.015900474603904546" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.26440000      -1.49635000       4.42683000      -3.80752293      -0.71706539       0.07715829
Cr       2.06931000       1.43645000       4.57339000       0.54182535       1.99466125      -1.15179632
Cr       4.21276000      -0.02408000       6.04655000       0.53179854       0.86299772      -0.84821106
Cr       4.22501000       0.01354000       8.98023000       0.15664520       2.32287885      -0.65482505
O        2.28042000       0.05971000       3.13850000      -1.12764240      -0.28114952      -0.11858098
O        4.10940000      -1.25158000       4.37408000       1.99336982      -1.43704331       2.23022864
O        4.11040000       1.46996000       4.43687000      -0.20466492      -0.93642213       1.23493974
O        2.11350000       2.98871000       3.10420000      -1.42824491      -0.26345614       0.62558578
O        2.03953000      -0.04599000       5.81698000       1.80243531       0.08761828       0.55010480
O        0.06837000       1.61134000       4.58376000      -0.14712579      -0.09706053      -1.26386389
O        0.08997000       4.34465000       4.47889000       0.09580374      -0.07640953      -0.74499966
O        1.89241000       3.13249000       5.81536000       2.20763699      -1.38826096       0.53170886
Zn       1.11685000       0.05221000       1.56531000      -0.66136041      -0.31413822      -0.33266227
Zn       3.14369000       2.92340000       7.44445000       0.04704639       0.24284964      -0.13478689
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.14436132 magmom=11.9987709 free_energy=-97.14436132 stress="-0.0320270393187852 0.0019651504142083162 -0.002240733770167869 0.0019651504142083162 0.03683877512863032 -0.012060844690363367 -0.002240733770167869 -0.012060844690363367 0.022041683395908406" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.11236000      -1.40250000       4.41537000       1.24958362      -1.86456844       1.39007585
Cr       1.97596000       1.54421000       4.57874000       2.47805001      -0.56960812      -1.14064582
Cr       0.04702000       3.06957000       2.95956000      -3.81391601      -1.94634344      -0.90494459
Cr       0.02164000       3.02773000       0.02818000      -0.30689374      -0.65952562       0.07079360
O        2.21144000       0.01199000       3.15609000       0.46716149       0.84593474      -0.66273710
O        4.23036000      -1.42426000       4.52436000      -1.03345626       1.32569772      -0.55513934
O        4.08244000       1.40544000       4.50523000       0.33548773       0.15716201      -0.46797996
O        1.82027000       3.08809000       3.09129000       4.57456588      -0.75329326       0.31697108
O        2.19997000       0.01160000       5.79431000       0.23827199      -0.02657642       0.60477376
O        0.10633000       1.47654000       4.50547000      -1.30717275       1.58309600       0.32816309
O        0.20727000       4.33096000       4.37975000      -1.79013646       0.92615934       1.89660324
O        2.00572000       2.95829000       5.95499000      -0.49920719       0.60729148      -1.00504340
Zn       1.18414000      -0.02013000       1.48573000      -0.78075115      -0.10450131      -0.08906237
Zn       3.14467000       2.85618000       7.52660000       0.18841284       0.47907533       0.21817196
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.19478659 magmom=11.9993538 free_energy=-97.19478659 stress="0.01304711389407387 0.00815491787258515 0.009196610578827891 0.00815491787258515 0.009303138983864019 -0.013928304570352148 0.009196610578827891 -0.013928304570352148 -0.0017892681073879268" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.00976000      -1.40476000       4.47225000       2.43419494      -0.54494074       0.52144451
Cr       2.01432000       1.61589000       4.51014000       1.02018943      -2.17719648      -0.94577445
Cr       4.23084000       0.06837000       5.85673000       1.79438374      -1.30784150       3.67824810
Cr       0.03474000       3.02341000       0.06191000      -0.96022175      -1.40156493      -1.26505664
O        2.22679000       0.05655000       3.13879000      -0.32911878      -0.11423061      -0.11122541
O        4.17782000      -1.35627000       4.59040000      -0.29182730      -0.46765873      -1.54590384
O        4.10862000       1.33742000       4.48012000       0.68372049       2.16542611      -0.72133431
O        2.06454000       3.06190000       3.19354000      -0.96715777       0.39641506      -0.35111242
O        2.37485000       0.06464000       5.82020000      -3.11207139      -0.14609732       0.09661086
O        0.01959000       1.67954000       4.47458000       0.32107191      -0.01294800       0.30500583
O        0.07738000       4.37336000       4.55322000       0.52724923      -0.58782879      -0.38765970
O        2.03043000       2.87907000       5.89519000      -0.31714159       1.98970701       0.77464887
Zn       1.20849000      -0.09293000       1.40478000      -0.58123869       0.49030388       0.65374925
Zn       3.15254000       2.82191000       7.61304000      -0.22203247       1.71845505      -0.70164063
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.59974829 magmom=12.0020725 free_energy=-96.59974829 stress="0.030793914865244302 -0.0049050503283938575 0.01743966513257962 -0.0049050503283938575 -0.028215216389456385 0.013925414370894808 0.01743966513257962 0.013925414370894808 -0.03191738371794871" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.04845000      -1.44152000       4.55961000       0.26402268       0.42570004      -0.50762659
Cr       2.12735000       1.57775000       4.40446000       0.02204376       0.02904542       1.83748071
Cr       4.20412000      -0.01366000       5.93414000       0.20822704       1.98409429       0.41795333
Cr       4.22883000      -0.03714000       3.02895000      -0.22501327       1.94246926      -0.25516451
O        2.21338000       0.07065000       3.14209000      -0.74212565      -0.30526166      -0.54458071
O        4.04021000      -1.27058000       4.42945000       0.88703993      -1.40120924       1.71853494
O        4.20433000       1.50368000       4.36048000      -1.60344189      -2.11572265       1.48856015
O        2.20786000       3.09428000       3.28743000      -1.99835056       0.21866482      -1.62635335
O        2.15050000       0.09969000       5.79202000       1.33112660       0.35287836      -0.54623743
O        0.02652000       1.87430000       4.48118000       0.38349263      -3.37511590      -0.77963142
O        0.04683000       4.31833000       4.66378000       0.22751349       1.08453116      -2.27863988
O        1.95793000       3.09918000       5.87188000       1.15521154      -1.01186032       0.84373833
Zn       1.20022000      -0.13862000       1.36221000      -0.15228505       1.30791477       1.64945803
Zn       3.15458000       2.87278000       7.66227000       0.24253875       0.86387164      -1.41749159
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.11726309 magmom=11.999259 free_energy=-97.11726309 stress="0.002986891587277367 0.0009686167491478603 0.005121417609940449 0.0009686167491478603 0.02118194991077478 0.0058608347532317214 0.005121417609940449 0.0058608347532317214 0.016826967769969347" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.12218000      -1.46546000       4.61143000      -0.94495563       0.27566868      -1.98832671
Cr       2.23663000       1.53476000       4.37764000      -3.79145974       1.60419246       0.46849541
Cr       4.19576000      -0.00794000       6.06406000      -0.00653751       0.00569073      -2.08437945
Cr       4.16547000      -0.02876000       2.95685000       1.17598797      -0.28623918       0.32526331
O        2.11732000       0.03334000       3.09267000       1.10077067      -0.27897014      -0.29785725
O        4.05484000      -1.34612000       4.49068000       0.99018656      -0.17128784      -0.02448362
O        4.05890000       1.32523000       4.48661000       2.50850063       0.39282463      -0.42675379
O        1.92141000       3.14570000       3.16792000       1.11602413      -0.98243832      -0.19382384
O        2.12810000       0.16125000       5.68128000       0.55695076      -1.17349473       2.51792927
O        0.14928000       1.56360000       4.41436000      -0.31756960       1.01036625       0.90301282
O        0.11177000       4.36878000       4.40893000      -0.94537293       0.25440179       1.62475502
O        2.01740000       3.18432000       5.98069000      -0.54686675      -1.32512430      -0.30779529
Zn       1.16950000      -0.12566000       1.39686000      -0.97377794       0.56996431       0.19004287
Zn       3.16741000       2.98830000       7.63644000       0.07811936       0.10444565      -0.70607874
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.29058658 magmom=12.0018774 free_energy=-97.29058658 stress="-0.01917293507544858 -0.008326412904052283 0.00476872631943975 -0.008326412904052283 0.049387630822181075 -0.002788399819346559 0.00476872631943975 -0.002788399819346559 0.04815500214419307" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.14931000      -1.47665000       4.55924000      -0.66691884      -0.35115303      -0.67419145
Cr       2.16664000       1.54796000       4.40298000       0.33892831      -0.84635192       1.18520340
Cr       4.18387000       0.01056000       6.07752000       0.32194326      -1.15390866      -1.48510382
Cr       4.17781000      -0.02138000       8.91118000       1.86554179      -0.63700959       1.37490751
O        2.25419000      -0.02841000       3.06280000      -0.45945680      -0.01885613       0.64631634
O        4.17320000      -1.43830000       4.57494000      -0.84352820       0.19472268      -0.69009743
O        4.16423000       1.16974000       4.52356000      -0.20768091       2.18293562      -1.03988698
O        1.84238000       3.01520000       3.05822000       2.54222877       0.17755960       1.10771185
O        2.26054000       0.03330000       5.88174000      -0.86138783      -0.24600410      -0.55009093
O        0.25889000       1.45782000       4.49535000      -1.31861110       2.03205752       0.18960192
O        0.05305000       4.42510000       4.41036000       0.36354764      -0.37914910       1.40634683
O        1.96346000       3.03919000       5.94168000       0.27990508      -0.08773807      -1.34844649
Zn       1.09132000      -0.07734000       1.45012000      -0.61127239       0.04592261       0.31673176
Zn       3.17877000       3.10437000       7.57120000      -0.74323878      -0.91302742      -0.43900251
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.25941303 magmom=11.9994318 free_energy=-97.25941303 stress="0.007736548879243264 -0.0062359292604152825 0.0024507787837019976 -0.0062359292604152825 -0.0033226748916994307 -0.010867071173031064 0.0024507787837019976 -0.010867071173031064 0.00460986457055659" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.13604000      -1.50856000       4.47218000      -0.49155196      -0.66796763       0.52770150
Cr       2.09624000       1.50826000       4.47958000       1.89573214      -2.38039371      -0.63385334
Cr       4.20233000      -0.01365000       5.99044000       1.35961324       0.46759226       0.36058713
Cr       0.04327000       2.96475000       5.96895000      -0.57472965       0.83956190       1.82299137
O        2.34455000      -0.07357000       3.18673000      -1.70062322       0.71495875      -0.72000085
O        4.11516000      -1.43880000       4.53611000       0.66445099       0.50871419       0.01600183
O        0.00989000       4.31334000       1.42946000      -1.08348291      -0.41943683       1.25189288
O        2.14546000       2.91866000       3.16926000      -1.19709070       0.94141779      -0.96902683
O        2.28547000      -0.15952000       5.96655000      -0.78720172       1.05230020      -0.72332380
O        0.14788000       1.72412000       4.56229000      -0.85410717      -2.01199904      -1.79686143
O        0.07159000       4.35937000       4.63555000       0.19408890       0.73394154      -2.06404286
O        1.96468000       2.91886000       5.67971000       1.71186827       1.25124522       2.92589043
Zn       0.99179000      -0.02817000       1.51278000       0.85521002       0.02147594       0.22107292
Zn       3.15979000       3.16718000       7.48886000       0.00782379      -1.05141058      -0.21902894
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.59999945 magmom=11.9989597 free_energy=-97.59999945 stress="0.050698068175181306 -0.006602543828606091 -0.008421740122048847 -0.006602543828606091 -0.0029044742006511244 -0.0009205584458369848 -0.008421740122048847 -0.0009205584458369848 0.002064057818013069" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.10563000       4.43466000       4.43466000       0.65944753       0.64026321       1.18556637
Cr       2.13438000       1.39152000       4.51918000      -0.79410497       1.35733562       0.17567260
Cr       0.03410000       2.98302000       2.94541000      -0.30058893       0.38894778       1.87655421
Cr       0.10391000       2.99852000       0.07530000      -0.98006657       0.34559808      -2.27085951
O        2.17035000      -0.01157000       3.20029000       0.45058801      -0.29416387      -1.11285241
O        4.13148000      -1.32161000       4.49581000       0.61265916      -0.89659130      -0.22367315
O        4.11103000       1.34039000       4.52938000       0.66075625       0.16987349      -0.28665995
O        2.17114000       2.96253000       3.17718000      -1.05921260      -0.57849847      -0.89821837
O        2.21488000      -0.12386000       5.85653000      -0.19440400       0.82592156       0.30424192
O        4.21351000      -1.26875000       7.40911000       1.89201387      -0.37905742       1.36542181
O        0.15866000       4.32884000       4.52204000      -0.50775688       0.06167601      -0.22384929
O        2.17521000       2.96791000       5.84415000      -1.83815889      -0.50379767      -0.84503107
Zn       0.95145000       0.01048000       1.57134000       0.77225837      -0.03588830      -0.36641609
Zn       3.14220000       3.16161000       7.41529000       0.62656965      -1.10161873       1.32010293
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.45006365 magmom=11.9974709 free_energy=-97.45006365 stress="-0.00457280466765378 0.0015369006313239546 -0.009036556002652664 0.0015369006313239546 0.006307533519590352 0.01141440842575051 -0.009036556002652664 0.01141440842575051 0.006729271548486698" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.11216000       4.42127000       4.46139000       1.07653284       1.29769535      -0.56435209
Cr       2.13132000       1.35766000       4.53537000      -1.13254751       2.54343770      -1.59019234
Cr       0.07582000       2.98960000       3.01110000      -1.97323062      -0.92535071      -0.89860110
Cr       0.09372000       3.05439000       6.04170000      -1.88509438      -0.50536777      -1.44001606
O        2.12051000       0.00100000       3.09838000       1.58472434      -0.68492761       0.79156424
O        4.22982000      -1.29260000       4.43300000      -1.09161812      -0.55026092       0.51425253
O        4.06677000       1.32040000       4.57485000       1.38649804       0.82545630      -0.84457330
O        1.96438000       2.94997000       3.06859000       2.04433007       0.06696210       0.16642791
O        2.14921000       0.02353000       5.79362000       0.33902368      -2.18186878       1.80245428
O        0.17415000       1.65766000       4.47328000      -0.94145777      -0.46919384       0.59691044
O        0.18775000       4.31593000       4.35948000      -1.07272273       1.20684240       1.86717959
O        1.99782000       2.96407000       5.84136000       1.08322437       0.19011883       0.03707362
Zn       0.95602000       0.04646000       1.60468000       0.20908490      -0.44943217      -1.01579848
Zn       3.16268000       3.09679000       7.41487000       0.37325290      -0.36411088       0.57767076
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.15777059 magmom=11.9999248 free_energy=-97.15777059 stress="-0.029260346706714346 0.0010530738172658772 0.0022576823385388398 0.0010530738172658772 0.01922725047917514 -0.004391283925043778 0.0022576823385388398 -0.004391283925043778 0.03707416806540385" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.18233000      -1.50376000       4.47633000      -1.12411314      -0.58884528      -0.08306065
Cr       2.08606000       1.45704000       4.48337000       2.26689979      -0.30616917       0.20927401
Cr       0.01490000       2.95872000       3.06423000      -0.65472740       0.50373469      -1.71434726
Cr       4.19950000       0.09377000       8.91050000       1.86988931      -0.79074103       1.53974594
O        2.36769000      -0.10269000       3.15266000      -2.93878610       1.30826984      -0.61656446
O        4.11897000      -1.32253000       4.45230000       0.76135088      -0.13446947       0.84372799
O        4.23775000       1.38076000       4.45274000      -1.34110177      -0.45805175       0.79523661
O        1.98738000       2.94811000       3.00996000       0.12386867      -0.03470356       1.11762808
O        2.18628000      -0.11596000       5.93875000       0.81835231       0.84257585      -0.56367448
O        0.22503000       1.52785000       4.65722000      -2.31039670       0.50714987      -1.71255196
O        0.06808000       4.43367000       4.47065000       0.74305775      -1.12152925      -0.67733656
O        1.88413000       2.99347000       5.68544000       2.13821001       0.05460512       1.57105014
Zn       0.98579000       0.06764000       1.59314000       0.60513900      -0.35826273      -0.36775990
Zn       3.22282000       2.98414000       7.47422000      -0.95764262       0.57643687      -0.34136750
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.99598182 magmom=11.9974358 free_energy=-96.99598182 stress="0.0073993610417810935 0.003785700640776695 -0.001864011758272188 0.003785700640776695 -0.006835083940078924 -0.002064470656392691 -0.001864011758272188 -0.002064470656392691 0.0008395775050870097" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.19885000      -1.45637000       4.49053000      -1.53550674      -1.55902055       0.42448368
Cr       2.14371000       1.57042000       4.44072000      -0.05696603      -1.28946563       1.82467716
Cr       4.15103000      -0.04748000       6.01154000       3.33849619       0.61151328       0.19529864
Cr       4.13267000       0.07783000       8.85915000       1.68336476      -2.07475945       3.01631158
O        2.19658000       0.01972000       3.16881000      -0.29419922       0.35181671      -0.48251395
O        4.09152000      -1.35306000       4.61259000       1.33091983      -0.32683276      -1.66481735
O        4.17315000       1.32883000       4.43178000      -0.41749848       0.48561791       0.32435584
O        2.06015000       2.95569000       3.18727000      -0.45868090       0.89818094      -1.28345368
O        2.34409000      -0.14433000       5.96786000      -3.29113942       1.43988572      -0.49263000
O        4.17307000      -1.42086000       7.54627000       1.69273198       0.96622346      -0.31047241
O        0.09401000       4.31311000       4.51525000       0.44710213       0.94660532      -1.42328893
O        2.18330000       3.02870000       5.76831000      -1.24446844      -0.52896414       0.60573374
Zn       1.04872000       0.06623000       1.55350000      -0.21779051      -0.59525036      -0.42125312
Zn       3.23625000       2.88140000       7.52481000      -0.97636514       0.67444956      -0.31243120
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.97175289 magmom=12.0008583 free_energy=-96.97175289 stress="0.04243708733313705 0.003615409402933163 -0.0015298357360726755 0.003615409402933163 -0.00902130786478644 -0.017240356226274053 -0.0015298357360726755 -0.017240356226274053 -0.014046662707362857" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.13570000      -1.49336000       4.53301000       0.33367064       0.89990313      -0.03991871
Cr       2.18792000       1.61483000       4.48955000      -2.59389475      -1.03865234       0.53165352
Cr       4.18919000      -0.02190000       5.95066000       0.56052892       0.70421815      -0.20539540
Cr       4.18652000      -0.02246000       8.95415000       0.21001073       0.25030017       0.34357741
O        1.97682000       0.18767000       3.17730000       2.02671512      -1.63824233       0.01893270
O        4.21542000      -1.36286000       4.52049000      -1.31997349       0.53252045      -1.01706227
O        4.02664000       1.30989000       4.46537000       2.38559262       0.63303679      -0.43893826
O        2.03543000       3.07093000       3.20821000       0.48588926      -0.27362182      -1.54799151
O        2.13379000       0.06095000       5.83988000       0.62181527      -0.34929305      -0.18917962
O        4.20171000      -1.20096000       7.41041000       0.55905887      -2.29398436       1.48535867
O        0.21012000       4.24351000       4.40624000      -1.48716051       1.69748365       1.43805524
O        2.22876000       2.98216000       5.89199000      -1.70052144       0.61764790      -0.33658559
Zn       1.09590000       0.03346000       1.49129000      -0.50004853      -0.56592337      -0.20667610
Zn       3.20121000       2.82979000       7.55536000       0.41831730       0.82460702       0.16416992
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.31450525 magmom=11.9986425 free_energy=-97.31450525 stress="0.022782241393445254 0.007469404418112453 0.011183065666663859 0.007469404418112453 7.246334049115593e-05 0.015667741492486523 0.011183065666663859 0.015667741492486523 0.003682064894352502" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.08078000       4.50996000       4.55383000      -0.04793381       1.10533444      -1.38476686
Cr       2.11768000       1.58783000       4.54586000      -0.00326846       0.28882812      -2.31581672
Cr       0.03536000       3.03154000       2.91744000      -0.35556695       0.24539794       0.98595107
Cr       0.00190000       2.91723000       0.04453000      -1.04307078       3.08915099      -2.76754867
O        2.18797000       0.05968000       3.21523000      -0.05805379      -0.11104317      -1.10143287
O        4.09193000      -1.30429000       4.35349000       0.37178808      -2.20921879       3.20628471
O        4.18783000       1.39369000       4.44811000      -0.51437144      -0.05570154       0.46305310
O        2.02691000       3.14032000       3.04381000      -0.69003666      -0.65407172       1.39027569
O        2.05397000       0.14194000       5.71306000       1.44957718      -1.56103116       2.23386848
O        0.12123000       1.69555000       4.49536000      -0.47214290      -0.38955464      -0.76049323
O        0.11479000       4.40449000       4.49705000       0.18512473      -1.54923796      -0.35984078
O        1.94698000       3.02986000       5.88823000       1.26589192      -0.00636631       0.43073987
Zn       1.11134000      -0.02013000       1.43139000      -0.00616643       0.28597013       0.77883387
Zn       3.18721000       2.83354000       7.57942000      -0.08177070       1.52154367      -0.79910765
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.43258678 magmom=11.9984604 free_energy=-97.43258678 stress="-0.047235816100107214 -0.0022033720278837312 0.0039193608298094575 -0.0022033720278837312 0.03984265229018626 0.005358410800997253 0.0039193608298094575 0.005358410800997253 0.033563720667169034" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.03898000      -1.41829000       4.50844000       1.36307248      -0.95800101       0.52669080
Cr       2.04957000       1.54842000       4.49590000       2.37694238      -0.54273960       0.21288430
Cr       0.08222000       3.08674000       2.93974000      -2.80422893      -1.87395712       0.57778436
Cr       4.23275000      -0.00752000       3.00447000       0.42216451      -0.95819307       0.59046231
O        2.36652000      -0.08385000       3.08962000      -2.63819622       1.12441150       0.11703134
O        4.03236000      -1.44305000       4.62180000       1.23810750       0.58285769      -0.95886335
O        4.22892000       1.38907000       4.50463000      -1.12543660      -0.10424339      -0.50488229
O        1.92545000       3.06547000       3.14710000       2.19839593      -0.37572522      -0.08721983
O        2.28259000       0.00905000       5.86121000      -0.42856429       0.87824189      -0.41071533
O        0.18475000       1.55054000       4.49808000      -1.68007682       0.41767425       0.05551503
O        0.05585000       4.30388000       4.53569000      -0.22138660       0.99190644      -0.44875707
O        1.89958000       3.07090000       5.87141000       1.67529310      -0.64840348       0.19694830
Zn       1.12353000      -0.05180000       1.41735000      -0.12742774       0.74682902       0.66767652
Zn       3.17240000       2.91249000       7.56674000      -0.24865869       0.71934212      -0.53455508
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.2782448 magmom=11.9992393 free_energy=-97.2782448 stress="0.02179792824124575 -0.005308449929667081 0.0012112039551738292 -0.005308449929667081 0.022390789407529473 -0.00401910008946749 0.0012112039551738292 -0.00401910008946749 0.012122662119674341" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.08987000      -1.40926000       4.48752000       1.12719131      -2.28843578       0.98606845
Cr       2.09240000       1.47676000       4.45362000      -0.13240293      -0.14383341       1.51192798
Cr       0.00723000       3.03253000       2.99959000       1.60646445      -1.46728779       0.59086319
Cr       4.22001000       0.02902000       8.97224000       0.58431144      -1.70171749       0.40890016
O        2.17089000      -0.02539000       3.04990000       0.82972014       0.00266059       1.18287997
O        4.16825000      -1.45646000       4.74218000      -0.40146415       0.59202528      -2.29377156
O        4.04161000       1.28742000       4.48351000       1.53704801       1.01146368      -0.43453053
O        2.07615000       2.94382000       3.27651000      -0.42144661       1.44337842      -1.89769241
O        2.39447000      -0.00719000       5.91515000      -3.18664154       0.10168130      -0.64562618
O        0.05686000       1.55955000       4.52041000       0.84945264       1.29663799       0.41211751
O        0.04625000       4.29140000       4.49826000       0.44135003       1.44970985       0.32962897
O        2.12648000       2.98461000       5.83904000      -1.67057538       0.20747096      -0.01426751
Zn       1.12614000      -0.04432000       1.43819000      -0.93912459       0.15401207      -0.16974629
Zn       3.13936000       3.03841000       7.52260000      -0.22388283      -0.65776564       0.03324825
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.06125185 magmom=11.9990083 free_energy=-97.06125185 stress="0.0630112259406151 -0.004548078398723318 0.0034785115683545497 -0.004548078398723318 -0.007900099511925171 -0.021524132110216847 0.0034785115683545497 -0.021524132110216847 -0.02809871315405978" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.21565000      -1.54301000       4.51990000      -1.68349598       0.23765975      -0.72936040
Cr       2.15145000       1.42230000       4.48751000      -0.63137804       1.95939850       0.25928677
Cr       4.20460000      -0.10488000       6.08593000       0.71708509       3.38066278      -2.12779980
Cr       0.00677000       2.99331000       5.97446000      -0.03421560       2.27046803       1.12758558
O        2.08877000       0.02099000       3.24862000       0.90691086      -1.30361735      -2.14880234
O        4.23152000      -1.29826000       4.45459000      -0.35708197      -1.06006584       0.96170170
O        4.08060000       1.30317000       4.39672000       1.05091095       0.43479634       1.49895758
O        2.16308000       3.01384000       3.15383000      -1.42660663      -0.43644917       0.18228375
O        2.06898000      -0.01111000       5.80731000       1.79317310      -0.61480131       0.89428701
O        0.06231000       1.79348000       4.58701000      -0.07360296      -3.27766288      -1.25435575
O        0.15181000       4.46314000       4.50399000      -0.33046193      -1.26650971      -0.26533820
O        2.06261000       2.91676000       5.78234000       0.05433661       0.78302287       1.08590745
Zn       1.07874000      -0.02469000       1.46656000      -0.63849125      -0.15286761       0.62642419
Zn       3.09432000       3.15336000       7.46668000       0.65291773      -0.95403440      -0.11077754
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.45847982 magmom=11.9988337 free_energy=-97.45847982 stress="0.023927405138927868 -0.009797347780647381 -0.002109620584971652 -0.009797347780647381 0.016028050938090434 0.00972975713639873 -0.002109620584971652 0.00972975713639873 0.01874444936976077" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.23723000       4.33837000       4.50421000      -1.74099316       2.78517678      -1.14154094
Cr       2.17359000       1.45018000       4.53537000      -0.81275613      -0.76901829      -0.84456136
Cr       4.21479000      -0.06675000       6.06255000       0.23463449       1.41583856      -1.18055742
Cr       0.03068000       3.06171000       6.00688000      -0.97567126      -0.11250291      -0.77912511
O        2.24400000      -0.09453000       3.18042000       0.14517479       0.91345919      -0.44535134
O        4.18272000      -1.31001000       4.36435000       0.41770335      -1.21463147       1.79209638
O        0.00736000       4.35121000       1.54633000      -1.49707422      -0.52963101       0.11682657
O        1.96473000       3.01959000       3.08904000       0.88127435      -1.30793052       0.13261182
O        2.09057000      -0.09116000       5.79177000       1.52724759       0.28819948       0.89864433
O        0.11074000       1.61676000       4.48941000       0.49695596       0.35574617       0.36621583
O        0.21357000       4.36955000       4.47669000      -1.11472817      -0.32207685       0.06320266
O        1.96071000       2.97117000       5.85919000       1.36752524      -0.66797360       0.14676722
Zn       1.00421000      -0.00853000       1.51946000       0.82890257       0.48450947       0.05794132
Zn       3.08141000       3.21069000       7.41403000       0.24180461      -1.31916499       0.81683005
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.48595911 magmom=12.0002784 free_energy=-96.48595911 stress="-0.06553796914572979 0.0008011125323743084 -0.008861862472384918 0.0008011125323743084 0.0163899807293955 0.014342702877867385 -0.008861862472384918 0.014342702877867385 0.018645631313159158" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.15277000       4.38222000       4.42531000       0.49159737       0.77945952       0.64801610
Cr       2.14440000       1.43534000       4.54601000       0.18839601      -0.80105351      -0.25768833
Cr       0.00922000       3.04209000       2.97204000       0.83519654      -4.11154123       1.68958715
Cr       0.02210000       3.12967000       0.01688000       1.43266716      -2.82177855       0.32052961
O        2.42073000      -0.08149000       3.03683000      -2.52725839      -0.05375539       0.87113226
O        4.12532000      -1.48932000       4.60493000      -0.31757809       1.44735429      -1.11747155
O        4.13703000       1.32468000       4.65900000       0.52173337       1.81478891      -2.48843561
O        1.92587000       2.83318000       3.12022000       2.20359360       1.10486203      -0.44000902
O        2.39397000      -0.11250000       5.88627000      -3.13520814       0.12441640      -0.24172820
O        0.26782000       1.46837000       4.44057000      -1.66781420       0.99851449       0.68921570
O        0.11132000       4.19930000       4.46973000       0.25692702       2.69749845       0.23705633
O        2.02271000       2.94505000       5.88000000      -0.32243335       0.20406996      -0.76927388
Zn       0.97180000       0.02001000       1.57910000       1.52806900      -0.60776961      -0.26446558
Zn       3.08826000       3.19957000       7.40390000       0.51211212      -0.77506576       1.12353502
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.44766115 magmom=11.998652 free_energy=-97.44766115 stress="0.013654223620537306 -0.004454626741736064 -0.0045067154808404505 -0.004454626741736064 0.03190476673194507 -0.011637039648406783 -0.0045067154808404505 -0.011637039648406783 0.030490902710593345" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.08565000       4.48955000       4.38387000       0.22829630      -1.09910005       1.68508332
Cr       2.11128000       1.37437000       4.53284000       0.53004210       1.12012758      -0.46800076
Cr       0.06838000       2.96633000       2.96289000      -0.74202114       0.50047008       1.31691029
Cr       0.06094000       3.04617000       6.01064000      -0.74444516      -0.64090654      -1.00458514
O        2.24284000      -0.04882000       3.10879000       0.28540479       0.19782102       0.05937202
O        4.01738000      -1.40077000       4.65519000       1.71542131      -0.06051258      -1.73269501
O        4.07646000       1.41619000       4.40949000       1.25467474      -0.99344044       1.14206788
O        2.23214000       2.85465000       3.12324000      -2.22323431       0.97359991       0.11033320
O        2.25693000      -0.07143000       5.90982000      -0.29706451       0.17694363      -0.12963779
O        0.18130000       1.59581000       4.51318000      -0.86351108       0.65031475      -0.18377877
O        0.07546000       4.38962000       4.49392000       0.42927755      -0.57364750      -0.61734077
O        2.02333000       2.95073000       5.72573000       0.11811099       0.51351779       1.43252180
Zn       1.01608000       0.02915000       1.62339000      -0.11495895      -0.02098665      -1.00389205
Zn       3.11891000       3.13370000       7.45021000       0.42400735      -0.74420102      -0.60635822
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.76310509 magmom=11.9990424 free_energy=-96.76310509 stress="0.053534540272577674 -0.0051421883973604915 -0.003907477864003544 -0.0051421883973604915 -0.020155790161184208 -0.011493982992215187 -0.003907477864003544 -0.011493982992215187 -0.03140860265759784" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.05033000       4.53775000       4.44676000       1.23108492      -0.38328644       1.48256315
Cr       2.12118000       1.39436000       4.50304000       0.60791495       2.92842444       0.53863965
Cr       0.08890000       2.89525000       3.01833000      -1.06972121       3.18481104      -2.00026341
Cr       0.07235000       2.94097000       5.96788000      -1.04237738       3.00719889       0.55778803
O        2.08323000       0.01101000       3.23273000       0.85757552      -0.00253224      -1.78677369
O        4.14820000      -1.26168000       4.42187000       0.11251104      -1.83115929       1.32058999
O        4.18836000       1.32285000       4.31982000      -0.50740352       0.33491658       1.91845226
O        2.13919000       3.07596000       3.17791000      -1.09874829      -1.40451499      -0.85013083
O        2.03094000       0.01709000       5.84667000       1.39181455      -0.31594800       0.36714517
O        4.17420000      -1.19298000       7.51898000       0.81788177      -3.24846062      -0.87937537
O        0.14674000       4.46714000       4.41648000      -1.18866288      -1.28556165      -0.07846277
O        2.00458000       3.02509000       5.76834000       0.75377586      -0.59945068       0.74719688
Zn       1.06246000       0.03094000       1.61797000      -0.70523584      -0.33364706      -1.15232017
Zn       3.17260000       3.02795000       7.47670000      -0.16040950      -0.05078997      -0.18504889
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.42605943 magmom=11.9959477 free_energy=-97.42605943 stress="0.03504361617258222 0.0037388955201511326 -0.003946610665709697 0.0037388955201511326 0.0069713299301689576 0.002327012784731804 -0.003946610665709697 0.002327012784731804 0.010678444734424626" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.07294000      -1.44891000       4.57497000       0.54019796      -0.17813053      -1.66771381
Cr       2.16490000       1.55800000       4.49792000      -1.01055319      -0.54596953      -0.23916206
Cr       0.02655000       2.97933000       2.97620000      -2.36735066      -1.25482084      -0.71612083
Cr       0.02581000       2.97814000       5.95166000      -1.06245745      -0.39622925       0.21331418
O        2.15149000       0.07051000       3.16077000       0.98380367      -0.43102559       0.24180510
O        0.03824000       1.63718000       1.38710000      -1.68739415       0.23227260       0.80186244
O        4.17772000       1.25274000       4.54774000      -0.14818559       1.81622182      -1.35873806
O        1.85047000       3.07411000       3.16756000       3.57030324      -0.57556761      -0.11451624
O        2.10510000       0.06213000       5.78438000       0.68675059      -0.23825575       0.91447295
O        4.15947000      -1.39952000       7.41048000       1.55441193       0.80672073       0.81222224
O        0.08544000       4.29475000       4.36881000      -0.28315803       1.06967567       1.92616281
O        2.03330000       3.00615000       5.90167000      -0.27711947       0.12174435      -0.78255801
Zn       1.07068000       0.01455000       1.55085000       0.05556977      -0.50806255      -0.44020538
Zn       3.21646000       2.92451000       7.48746000      -0.55481861       0.08142646       0.40917468
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.3534052 magmom=11.9988754 free_energy=-97.3534052 stress="-0.026878044561964437 0.004474155849572113 0.0023438422651086534 0.004474155849572113 0.017573062685149875 0.017270402645236254 0.0023438422651086534 0.017270402645236254 0.023013307747300267" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.12126000      -1.45020000       4.60328000      -0.63743424      -0.70350127      -2.01704449
Cr       2.15913000       1.66897000       4.48576000      -0.64214679      -2.79295381      -0.15051580
Cr       4.14530000       0.02450000       5.90980000       3.46196955      -0.84803090       2.13405278
Cr       4.18094000       0.00100000       2.96664000       1.96148030      -1.68550681       0.99668107
O        2.35471000       0.04230000       3.14889000      -2.91830480      -0.15686629      -0.02694641
O        4.08503000      -1.39454000       4.52151000       0.48128635       0.25636934      -0.34996355
O        4.10932000       1.44890000       4.55942000       0.72638056      -0.22706508      -0.76813093
O        2.02452000       2.96101000       3.11935000      -0.36213899       1.59814328      -0.43246007
O        2.29053000       0.04735000       5.83775000      -2.19311318       0.28279123       0.66026611
O        0.18006000       1.53638000       4.44925000      -1.01513130       0.77765023       0.18746687
O        0.02481000       4.24244000       4.56980000       0.88340941       1.22290873      -1.52754403
O        1.98738000       3.01160000       5.86147000       0.30637441       0.57823974       0.85566568
Zn       1.07860000      -0.01984000       1.46989000       0.36190247       0.47599930       0.51602360
Zn       3.22679000       2.84646000       7.51455000      -0.41453374       1.22182229      -0.07755083
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.61567739 magmom=11.9999579 free_energy=-97.61567739 stress="-0.017107427585801405 0.0026170387681143225 0.009418061026546218 0.0026170387681143225 0.028209297578835325 -0.005546642214491113 0.009418061026546218 -0.005546642214491113 0.02687926492679477" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.11513000      -1.48261000       4.51624000      -1.10715122       0.68010503       0.28026860
Cr       2.12421000       1.62213000       4.46307000       0.91483357      -1.05474270       0.47447452
Cr       4.19665000       0.01357000       5.97478000       0.87358456       1.09114716       0.94090901
Cr       4.18344000      -0.05600000       3.01868000       0.57631011       1.46248550       0.09031231
O        2.16416000      -0.00949000       3.15825000       0.20377249       0.57957059      -0.25026674
O        3.99493000      -1.30826000       4.58728000       2.20711558      -0.57923499      -0.76086851
O        4.09370000       1.51830000       4.40557000      -0.06318979      -1.81316143       0.72046977
O        2.13148000       3.08471000       3.10424000      -1.39783061      -0.22655378       0.29488655
O        2.20754000       0.05779000       5.93090000       0.75694946       0.35247288      -1.51013494
O        0.23386000       1.69676000       4.53280000      -2.12965602      -0.78827380      -0.70758262
O        0.15226000       4.33154000       4.55596000      -0.73965114      -0.29761953      -0.71353711
O        1.98288000       3.09006000       5.87867000       0.50127274      -0.85543119       0.59423577
Zn       1.10524000      -0.02972000       1.42514000      -0.60072397       0.41599941       1.27312070
Zn       3.21337000       2.83490000       7.53240000       0.00436422       1.03323684      -0.72628731
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.71157674 magmom=11.9979433 free_energy=-96.71157674 stress="0.027909270681825693 0.0012441085733760821 0.0017975239949275888 0.0012441085733760821 -0.02295609720708265 -0.02028501042773424 0.0017975239949275888 -0.02028501042773424 -0.022801168245582728" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.06202000       4.52514000       4.43540000       2.07507876       1.33095527       2.42523060
Cr       2.11694000       1.48851000       4.46561000      -1.01688244       1.69709474       0.23513403
Cr       0.08084000       3.04243000       3.09737000      -2.90566576      -0.73944395      -3.41106569
Cr       0.01434000       2.94252000       0.08185000       0.20402780       0.31577919      -1.98515783
O        1.94388000       0.03473000       3.17432000       1.56801469      -0.20848495      -0.57115154
O        0.03007000       1.72164000       1.52153000      -1.01867107      -1.34019465       0.49366564
O        4.05453000       1.24361000       4.38395000       1.04677811       2.59113830       1.52159290
O        1.97057000       3.15506000       3.16680000       1.67057788      -2.03192601      -1.04690017
O        2.21212000       0.11998000       5.74952000      -0.11947661      -1.47978669       1.59117054
O        4.16482000      -1.22910000       7.51369000       1.06627839      -1.61665236       0.41429727
O        0.17162000       4.38929000       4.40077000      -1.40628499       0.61139658       1.97302424
O        2.03815000       3.03361000       5.94063000      -0.44901535      -0.21742156      -1.20430473
Zn       1.10911000      -0.01507000       1.43139000      -0.54810139       0.01009066      -0.39061329
Zn       3.19458000       2.88923000       7.51648000      -0.16665801       1.07745542      -0.04492196
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.21043943 magmom=11.9988963 free_energy=-97.21043943 stress="0.052230675053924744 0.0004847759665923594 0.0009449200296307308 0.0004847759665923594 -0.01091669278089119 0.00017608609833485845 0.0009449200296307308 0.00017608609833485845 0.004053374625300237" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.10431000      -1.39983000       4.47168000       0.08282205      -3.09480720      -0.76244186
Cr       2.06956000       1.42813000       4.48729000       0.14920776       1.12494086      -0.22557053
Cr       0.05247000       3.03773000       3.05966000      -1.03965293      -1.10261758      -0.39588490
Cr       0.11128000       2.97848000       6.05972000      -2.34993174       0.40121216      -0.64666254
O        2.06758000       0.03845000       3.15872000       1.21459421      -0.65160345      -0.31570000
O        0.10874000       1.62232000       1.47151000      -1.91252483       0.91687135       0.41810987
O        4.16945000       1.31313000       4.59116000      -0.03691315       0.59829384      -1.00477658
O        2.00355000       2.89053000       3.14980000       0.10022400       1.09406375       0.23261197
O        2.25397000      -0.05853000       5.76531000      -0.30133254       0.78973625       1.65575467
O        4.06360000      -1.35423000       7.52380000       2.29781683       1.22715607       0.11934825
O        0.01621000       4.42721000       4.53233000       1.33631896      -1.02985957       0.09707843
O        1.97676000       2.91077000       5.76052000       1.17048822       1.00409280       0.81039106
Zn       1.07941000      -0.00412000       1.43196000       0.22032213      -0.69317369       0.14399611
Zn       3.15566000       3.01171000       7.48967000      -0.93143897      -0.58430558      -0.12625394
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.83089705 magmom=12.0047165 free_energy=-96.83089705 stress="-0.014886113634644794 -0.0033484909343647817 0.007580362634386533 -0.0033484909343647817 0.003121836079159944 0.026670243140025227 0.007580362634386533 0.026670243140025227 0.0005722489007124577" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.15841000      -1.47368000       4.49211000      -1.03650737      -1.71934211      -0.51176933
Cr       2.04293000       1.44196000       4.48774000       2.55285174      -0.81971199       0.15980537
Cr       4.18997000      -0.02226000       5.97704000       1.79561898       0.45514297       1.88396263
Cr       0.10269000       3.02621000       6.00257000      -0.76640269      -0.25600146       1.58696385
O        2.41781000      -0.06788000       3.15375000      -2.21235130       0.83037169      -0.21336115
O        4.08045000      -1.31961000       4.48951000       1.80553258      -0.92157051       0.26117447
O        4.23369000       1.44661000       4.68644000      -1.26502852      -1.45656869      -0.98751956
O        2.06518000       2.79294000       3.15957000      -0.56934320       1.91239227      -1.12564728
O        2.25923000      -0.20238000       6.01240000      -0.18295487       1.25231480      -1.57807032
O        0.14600000       1.68342000       4.55356000      -1.34763274      -1.30775852      -0.57769300
O        0.11413000       4.30272000       4.65995000       0.04888703       1.80583980      -2.41513874
O        2.04410000       2.95999000       5.70229000       0.86178826       0.21922643       2.14887722
Zn       1.05393000      -0.00993000       1.44319000      -0.13127893       0.80370053       1.21209884
Zn       3.07597000       3.12431000       7.45799000       0.44682103      -0.79803523       0.15631700
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.59639974 magmom=11.9984351 free_energy=-97.59639974 stress="-0.0240646450206896 5.455433493740318e-05 -0.009623165891848721 5.455433493740318e-05 0.03666775231726063 -0.0059492534507466464 -0.009623165891848721 -0.0059492534507466464 0.014173300187504522" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.15730000       4.37051000       4.47621000       0.39070985       2.14996052      -0.00855249
Cr       2.15537000       1.43351000       4.48124000      -0.20226918       0.14547466       0.60677694
Cr       4.19633000      -0.05471000       6.00620000       1.18518311       0.39965815       0.97824021
Cr       0.04545000       3.05937000       6.00524000       0.74731141      -0.93790435      -0.24366481
O        2.35304000      -0.03744000       3.15504000      -1.34285933      -0.05121387      -0.65019709
O        4.11521000      -1.36943000       4.54635000       0.97896126      -0.51279173      -0.70996123
O        4.07666000       1.29298000       4.57064000       1.40271870       0.98390967      -0.62098238
O        1.99574000       2.99554000       3.08395000       0.40386986      -0.79900918       0.32363422
O        2.25313000      -0.08898000       5.92866000      -0.79679369       0.24593140      -0.49018435
O        0.23846000       1.61127000       4.51598000      -1.44018762       0.20862761       0.31292532
O        0.23034000       4.36642000       4.44905000      -1.47114116      -0.21360527       0.61633655
O        2.16681000       3.04076000       5.90602000      -2.17828962      -1.13094022      -2.28162519
Zn       1.02863000       0.01134000       1.50538000       0.20431143      -0.18735059       0.26672659
Zn       3.03635000       3.17664000       7.45137000       2.11847497      -0.30074679       1.90052772
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.23340709 magmom=11.9971659 free_energy=-97.23340709 stress="0.021948869383976475 -0.00238426352026819 -0.0005401436700330112 -0.00238426352026819 -0.004722574503815903 -0.019432224934385962 -0.0005401436700330112 -0.019432224934385962 -0.0026498418806536615" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.15510000       4.36391000       4.45859000      -0.11313271       3.22569527       0.08514185
Cr       2.23886000       1.42797000       4.49403000      -2.49198224       0.81588912      -1.07124407
Cr       0.02182000       2.94034000       3.07398000      -1.03903732       0.16601821      -2.20733370
Cr       0.02373000       3.02573000       5.98998000      -0.93659948      -1.47046118      -1.19502817
O        2.10110000       0.00256000       3.11624000       1.97810468      -0.66450088       0.64151451
O        0.02903000       1.59077000       1.50239000      -1.77690711       1.10300308      -0.18469629
O        4.15731000       1.27068000       4.39758000       0.82084344       1.30547139       1.39576271
O        1.97792000       3.04389000       3.10007000       0.80828218      -1.36648423      -0.21816545
O        2.19705000       0.03497000       5.73569000       0.49604302      -1.76076595       1.79182653
O        0.07686000       1.62694000       4.51955000       0.65067606       0.36795130       0.02963503
O        0.12933000       4.36959000       4.36455000      -0.40395434       0.20805519       1.39755651
O        1.94937000       2.93801000       5.77425000       1.52873033       0.24486794       1.18623253
Zn       1.01978000       0.01417000       1.57052000       0.43000758      -0.88566510      -1.07948867
Zn       3.08586000       3.19547000       7.50803000       0.04892591      -1.28907415      -0.57171332
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.2572167 magmom=11.9988584 free_energy=-97.2572167 stress="0.03991904563434759 -0.009414295886098102 0.0005680680507905212 -0.009414295886098102 -0.014310236245085022 0.0060263319690552816 0.0005680680507905212 0.0060263319690552816 -0.016335343488492377" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.13657000      -1.45727000       4.45305000      -1.51267702      -2.83985723       1.26687888
Cr       2.17460000       1.44961000       4.47298000       0.21557944       0.22761727       0.74311418
Cr       0.03716000       2.96661000       3.01721000      -0.48103692       1.46322419      -1.30757278
Cr       4.20721000      -0.06706000       8.92491000       0.87443092       2.53537474       0.94433841
O        2.22419000      -0.06145000       3.19511000      -0.53809847       1.06003243      -1.66604369
O        4.08035000      -1.25013000       4.42688000       1.30304615      -2.28699199       0.99628063
O        0.09588000       4.38671000       1.43765000      -2.03820100      -1.58588195       0.47973441
O        2.05998000       2.86354000       3.15315000      -0.30869154       1.27765455      -0.48294321
O        2.25691000      -0.08662000       5.80260000      -0.27003309       1.07113768       0.96212965
O        0.04184000       1.72048000       4.48539000       0.38810432      -2.27262959      -0.71252237
O        4.21043000       1.33127000       7.52365000       0.95620646       0.55207398      -0.87007370
O        1.93754000       2.89161000       5.75352000       1.25188799       1.01017764       1.02807274
Zn       1.03856000      -0.01551000       1.58422000       0.49933851       1.10787704      -0.66478546
Zn       3.15335000       3.14492000       7.54605000      -0.33985575      -1.31980876      -0.71660769
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.28712087 magmom=11.9972844 free_energy=-97.28712087 stress="0.01216677257484046 -0.0015686910402830914 2.5534937577339042e-05 -0.0015686910402830914 0.02434922627975973 0.03246904469497549 2.5534937577339042e-05 0.03246904469497549 0.024369512226750878" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.03710000      -1.38972000       4.52588000       1.06712279      -2.38662051       0.54460074
Cr       2.09992000       1.50511000       4.48609000       0.98088963      -0.01129651       0.92024691
Cr       0.01758000       3.05617000       2.87792000       0.56659676      -3.12156402       3.39102837
Cr       4.20398000      -0.06201000       8.90083000       1.53627528      -0.37253852       1.17219638
O        2.30626000       0.01888000       3.10126000      -1.67485663      -0.15763241       0.39101129
O        4.03939000      -1.40821000       4.48506000       0.81755637       0.36649160      -0.51871068
O        4.12312000       1.27406000       4.56110000       0.23292737       2.33833685      -2.56901218
O        2.06382000       2.89779000       3.16971000      -0.50230136       1.60133020      -0.56561372
O        2.29846000      -0.08630000       6.01550000      -0.99322226       0.89661568      -1.48530583
O        0.14333000       1.55737000       4.35606000      -0.06456815       0.90298966       0.96571107
O        0.02840000       4.33120000       4.56486000       0.81144567       0.26438522      -1.03842765
O        2.14670000       3.02801000       5.88383000      -1.76474962      -0.30851650      -0.89096799
Zn       1.07733000      -0.00663000       1.55488000      -0.65059753       0.09162967      -0.15628766
Zn       3.21191000       3.00766000       7.54901000      -0.36251832      -0.10361040      -0.16046904
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.1547008 magmom=11.9989621 free_energy=-97.1547008 stress="-0.04215182933219844 0.004527594396164591 -0.002344662012434229 0.004527594396164591 0.04008302618217808 -0.005973150510223698 -0.002344662012434229 -0.005973150510223698 0.04238568598391572" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.01430000       4.53157000       4.63294000       3.42702548       1.61334709      -2.57534742
Cr       2.08100000       1.57394000       4.53373000       0.82865298      -0.53821149      -1.42090665
Cr       0.01405000       3.01617000       2.87922000      -0.10460520      -0.50375493       0.70950846
Cr       0.02442000       2.94826000       5.94220000      -1.83373690      -0.21987632       0.61210444
O        2.18012000       0.10642000       3.10032000       0.63669334      -0.79503583       0.75346907
O        4.13375000      -1.45935000       4.48933000      -0.64692164       1.71657165      -0.29934784
O        3.94951000       1.36732000       4.37976000       3.00732937       0.12990424       0.42123729
O        1.94992000       3.18782000       3.12052000       1.07738702      -1.20675238      -0.39051271
O        2.22192000       0.08298000       5.91015000       0.00365131      -0.32000558      -0.37099929
O        0.22239000       1.56235000       4.41148000      -2.37724689       0.75596294       0.47857372
O        0.19654000       4.31507000       4.42866000      -2.84759511       0.13430297       0.52533711
O        2.04091000       3.10300000       5.86793000      -0.25075320      -1.36449964       1.24692879
Zn       1.08876000       0.00934000       1.51357000      -0.43178617      -0.47643736       0.13985957
Zn       3.25086000       2.85780000       7.53881000      -0.48809440       1.07448464       0.17009545
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.8322038 magmom=11.9981361 free_energy=-96.8322038 stress="0.027919576012577402 0.007539578741305274 0.0002213200438681623 0.007539578741305274 -0.014187453371183283 -0.02850983249723875 0.0002213200438681623 -0.02850983249723875 0.0005263454846688025" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.14589000      -1.47708000       4.59967000      -1.68499377       0.44833823      -1.63131717
Cr       2.11325000       1.60746000       4.49542000      -0.04663021       0.18192617      -1.16587169
Cr       0.01445000       2.94675000       2.95254000      -0.26901189       2.28715051       0.59529166
Cr       4.21161000      -0.03354000       3.01393000      -1.21521593       2.04834286      -1.35785488
O        2.17524000       0.05479000       3.25430000      -0.33780588       0.04489558      -1.46821044
O        4.10777000      -1.21873000       4.45764000       0.54015607      -2.82238388       0.96618350
O        4.20095000       1.50164000       4.25918000      -1.31608191      -0.62209113       1.44302761
O        1.97370000       3.23634000       3.05712000       0.58849763      -1.68036054       0.58253076
O        2.18407000       0.15559000       5.70588000       0.28961755      -1.09174312       2.52024070
O        4.23900000      -1.27738000       7.54145000       0.57491270      -1.66909966      -1.28272669
O        0.03691000       4.27054000       4.40168000       1.12406376      -0.16378797       0.70629022
O        1.88001000       2.98048000       5.92428000       2.22720536       0.41661857      -0.25703753
Zn       1.07657000       0.00766000       1.48372000       0.71246692       0.60231173       0.24391966
Zn       3.25672000       2.77956000       7.53928000      -1.18718040       2.01988263       0.10553428
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.52451098 magmom=11.9973655 free_energy=-97.52451098 stress="0.04524005188879112 0.006225256304776059 0.00323036616738029 0.006225256304776059 0.0029487204023992213 0.003081899758051943 0.00323036616738029 0.003081899758051943 0.0024510686518688218" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.19348000      -1.45542000       4.46375000      -1.43996688      -1.17533110       1.77147413
Cr       2.14547000       1.61179000       4.41472000      -0.56649045      -2.20297813       2.84031339
Cr       4.23811000      -0.00588000       6.05055000      -0.56107989      -0.12195223      -1.54284888
Cr       4.11161000       0.06074000       3.01881000       2.55494119      -1.92614127      -0.10032762
O        2.15253000       0.01738000       3.17449000      -0.09371782       0.39059755      -0.56722877
O        4.13134000      -1.33516000       4.55355000       0.24612430       0.17333552      -0.53067135
O        4.19367000       1.43713000       4.41806000      -0.79480590      -0.34963592       0.72992286
O        2.07003000       2.96502000       3.14355000      -0.51663354       1.44594405      -0.75599869
O        2.23800000       0.04398000       5.86131000       0.06753760       0.05358152      -0.71665547
O        4.15173000      -1.32760000       7.47589000       1.13172818      -0.55712131       0.53563480
O        0.06789000       4.21708000       4.52528000       0.68000864       2.03525520      -0.30395274
O        2.03694000       2.91619000       5.88069000      -0.38246704       0.95095391      -0.42511255
Zn       1.09759000       0.03540000       1.46642000      -0.12402709       0.09694275      -0.10722209
Zn       3.20472000       2.80863000       7.54009000      -0.20115129       1.18654946      -0.82732702
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.17391793 magmom=11.9990076 free_energy=-97.17391793 stress="-0.015281504636969924 0.0049189910573434826 0.0012872250557308844 0.0049189910573434826 0.025715861169804934 0.017890170632803182 0.0012872250557308844 0.017890170632803182 0.02064082254769599" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.16305000      -1.49050000       4.40845000       0.80081110      -0.61893217       1.22335594
Cr       2.13607000       1.49716000       4.48807000      -1.92507060      -0.55740678       0.62032971
Cr       4.19336000       0.03313000       6.09302000       1.56858729      -2.12407876      -0.00820919
Cr       4.15143000       0.07349000       3.00308000       2.21377449      -1.74775168       0.37455812
O        2.19401000       0.02439000       3.04981000       0.39421601      -0.18017763       0.83354363
O        4.14612000      -1.42609000       4.57247000      -0.05123218       1.24503986      -0.95159430
O        3.99300000       1.23867000       4.66264000       2.39821051       1.86395553      -2.07199145
O        2.04621000       2.91627000       3.16446000      -0.27620435       0.83387713      -0.87071293
O        2.31585000      -0.09064000       5.91205000      -1.86918776       0.47023533      -0.49879209
O        0.08001000       1.56792000       4.46600000       0.09148025       0.89498798       0.94472433
O        0.24079000       4.41909000       4.60156000      -1.85728681      -0.15055904      -0.65926160
O        2.13914000       3.01026000       5.72007000      -1.01261644      -0.14064470       1.61468080
Zn       1.11981000       0.07620000       1.44230000      -0.69993557      -0.48188385      -0.06770186
Zn       3.13177000       2.91221000       7.50059000       0.22445407       0.69333880      -0.48292910
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.34107749 magmom=11.9983289 free_energy=-97.34107749 stress="-0.011031391508618375 0.0038538445261527563 -0.0018708284411885483 0.0038538445261527563 0.026273319922107807 0.003900983012022241 -0.0018708284411885483 0.003900983012022241 0.01500031688641153" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.15661000       4.43522000       4.43156000      -0.44262959       1.03320801      -0.59844741
Cr       2.06504000       1.34671000       4.61716000       2.77109520       1.79538386      -2.16541944
Cr       4.21292000      -0.02859000       6.09507000       0.42712696       1.03537178      -1.28552868
Cr       0.07376000       2.99576000       6.01104000      -0.84364016       2.18072301       0.56484949
O        2.33967000      -0.00154000       3.11893000      -1.26868517       0.01563484      -0.29115436
O        4.13500000      -1.28435000       4.43959000       0.86745807      -1.58626496       1.17010162
O        4.12699000       1.31210000       4.58118000      -0.02436937       0.49012475      -0.06132494
O        1.92923000       3.07019000       3.05063000       0.54904299      -0.95950464       0.49875403
O        2.17659000      -0.12654000       5.82425000       0.58317089       0.09599757       1.13444341
O        0.23301000       1.64885000       4.61017000      -2.67831939      -0.65487629      -0.87114937
O        0.14749000       4.53186000       4.53300000      -0.42026016      -1.69167816      -0.29262890
O        2.03559000       3.04794000       5.79295000       0.46077260      -0.98300747       0.60204701
Zn       1.10254000       0.08911000       1.42294000      -0.65605736      -0.70807994       1.06818277
Zn       3.07396000       3.05146000       7.43613000       0.67529448      -0.06303234       0.52727479
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.31537891 magmom=11.9988235 free_energy=-97.31537891 stress="0.01985017291921278 -0.0017899913422578886 -0.0026419681919253235 -0.0017899913422578886 0.010134647572058742 -0.022712522107475257 -0.0026419681919253235 -0.022712522107475257 0.006292586135082867" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.13298000       4.42096000       4.43473000      -0.28161495       0.52246918       0.28706567
Cr       2.11240000       1.31587000       4.61387000       0.08965330       2.41514000      -1.75096459
Cr       0.02239000       2.95403000       3.02978000      -1.13334806       0.38470292      -0.29631018
Cr       0.14860000       3.02630000       6.05707000      -3.32073845       0.38842773      -0.60194513
O        2.29495000      -0.02091000       3.20171000      -0.37264147      -0.10827289      -0.46810297
O        4.21646000      -1.34337000       4.49475000      -0.59940050      -0.16931788       0.28753645
O        0.00535000       4.43469000       1.45901000      -1.20656614      -1.21730698       0.83404883
O        1.90820000       3.05953000       3.08213000       1.65527954      -1.09552770       0.21585331
O        2.16438000      -0.11706000       5.85218000       0.81728797      -0.37315577       0.32364478
O        0.03876000       1.65706000       4.59521000       1.08228210      -0.46293949      -0.50346691
O        0.00185000       4.29930000       4.42099000       0.98863272       0.80721578       0.97728262
O        2.01072000       2.91454000       5.88459000       1.09697223       0.10841005      -1.33148692
Zn       1.05694000       0.06653000       1.45792000       0.47487131      -0.29975857       0.77668683
Zn       3.06155000       3.17398000       7.40861000       0.70933040      -0.90008638       1.25015822
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.10840735 magmom=12.0000818 free_energy=-97.10840735 stress="0.03499467111310379 -0.000600021132202006 -0.003405310144443221 -0.000600021132202006 -0.023974241130057566 -0.019683453659592936 -0.003405310144443221 -0.019683453659592936 -0.01085825027287778" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.09222000       4.43637000       4.45004000       0.76597069      -0.81576597       1.23057648
Cr       2.18163000       1.42325000       4.49363000      -1.76532719      -0.71710233       0.32539411
Cr       0.03239000       2.96301000       2.95114000       0.39974483      -0.90275519       1.81398917
Cr       0.03330000       3.08107000       0.06569000      -0.02483931      -3.35250215      -2.01419045
O        2.16228000      -0.06450000       3.22810000       0.64591856       0.03161658      -1.37723343
O        4.15577000      -1.42050000       4.62009000      -0.19259278       0.17255655      -1.78342580
O        4.12745000       1.30896000       4.49069000       1.14677316       1.13539041       0.48384399
O        2.12519000       2.86668000       3.19798000      -0.40752317       1.06438695      -1.66374706
O        2.32885000      -0.13026000       5.89069000      -1.63993830       0.45156577       0.00278770
O        0.06894000       1.64530000       4.44433000       1.06278005       0.14364376       0.90928106
O        0.08518000       4.15212000       4.48301000       0.27390601       2.52994851       0.11654848
O        2.11252000       2.82811000       5.73922000      -0.73621128       1.97317894       2.12764366
Zn       1.03047000       0.01641000       1.54089000       0.62156563      -0.21426840      -0.26453948
Zn       3.07919000       3.24712000       7.44274000      -0.15022690      -1.49989343       0.09307158
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.9620148 magmom=11.9985066 free_energy=-96.9620148 stress="-0.021198927951551847 -0.0024842215260965565 -0.002825290864461477 -0.0024842215260965565 0.02278334655250014 0.038204924809997584 -0.002825290864461477 0.038204924809997584 0.0074401662184084725" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.09762000       4.42813000       4.53247000       1.17010601       1.03454609      -0.23990048
Cr       2.17502000       1.51740000       4.39821000       1.28641993      -1.73227748       2.31993829
Cr       0.04100000       2.92451000       2.96741000      -0.14034447       0.93014934      -0.09174716
Cr       4.13599000      -0.02378000       2.94985000       2.35736162       0.10784110       0.47540120
O        2.18155000      -0.11441000       3.09517000       0.40283706       0.64769958       0.73051104
O        4.04131000      -1.40974000       4.45949000       1.62281697      -0.24611097       0.11333857
O        4.12389000       1.24653000       4.56339000       0.58976285       0.79841273      -1.10845551
O        2.26467000       2.87522000       3.07441000      -2.12613787       1.08776076       0.87687240
O        2.28464000      -0.06349000       5.89020000      -0.46744915       0.26087805       0.12199425
O        0.30823000       1.69383000       4.42805000      -2.68331305      -0.92385214       0.48870869
O        0.23645000       4.40056000       4.60094000      -2.38574177      -0.53163218      -1.08563634
O        2.05916000       3.02723000       5.85236000      -0.36211775      -0.94830150       0.19611807
Zn       1.03089000      -0.05061000       1.61622000      -0.67462342       0.15542607      -1.57864242
Zn       3.10020000       3.24673000       7.48738000       1.41042304      -0.64053945      -1.21850059
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.19179114 magmom=12.00502 free_energy=-97.19179114 stress="-0.0003839333079850169 -0.013521115805062184 -0.001832715782941476 -0.013521115805062184 0.025597890705409052 0.005279561404270368 -0.001832715782941476 0.005279561404270368 0.03402615874695455" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.14551000      -1.51640000       4.61558000      -1.25812199       1.04586504      -1.49915056
Cr       2.20693000       1.50847000       4.43749000      -0.20192389      -0.00300819       0.92446597
Cr       0.03142000       2.94108000       2.98507000      -0.57147854       1.73191606      -1.00421353
Cr       4.14363000      -0.13121000       8.85176000       2.25423762       3.00465178       1.98745683
O        2.28972000      -0.03051000       3.12040000      -1.79344767       0.17046337       0.21096264
O        4.16580000      -1.41219000       4.32825000      -0.18638896      -0.49387852       1.83004348
O        4.19812000       1.29199000       4.46439000      -0.96032669      -0.34511011       0.13208409
O        1.97360000       3.09673000       3.12977000       0.82919713      -0.81161102       0.33764828
O        2.19123000       0.03353000       5.85770000       0.88851778      -0.09418477       0.14726639
O        0.17275000       1.61940000       4.47226000       0.44945915       0.00318827      -1.24751360
O        0.08618000       4.52833000       4.50848000       0.14488292      -1.75887279      -0.34791621
O        1.91485000       3.11535000       5.95846000       0.84109077      -1.31182647      -0.90730777
Zn       1.00777000      -0.10808000       1.61646000       0.38776517       0.61197328      -0.80630487
Zn       3.18561000       3.19960000       7.48141000      -0.82346282      -1.74956594       0.24247887
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.97361038 magmom=12.0054434 free_energy=-96.97361038 stress="-0.005922646920950503 -0.008383122344709726 -0.0017495189691386116 -0.008383122344709726 -0.010078243135227755 -0.017928061935929107 -0.0017495189691386116 -0.017928061935929107 -0.0012529029658401066" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.12099000      -1.41536000       4.61224000      -0.63420318      -1.05265566      -1.52628125
Cr       2.22246000       1.49611000       4.52665000      -2.72389101       1.88361649      -1.19331537
Cr       4.22267000       0.04898000       5.94160000       0.43548067      -1.26050426       0.06993914
Cr       0.02398000       2.90659000       5.88050000      -1.81344671       0.46640920       1.07193121
O        2.19166000       0.07355000       3.21851000       0.18201526      -1.28195338      -1.12261763
O        4.22130000      -1.41013000       4.49712000      -0.92427634       0.27290862      -0.36177963
O        4.11171000       1.27513000       4.38998000       1.43126965       0.85572019       0.00777716
O        1.83171000       3.14910000       3.33370000       3.14237782      -0.89904499      -2.07895368
O        2.26340000       0.08387000       5.82567000      -0.95657406      -0.64552622       1.45644487
O        0.07911000       1.64294000       4.36436000       0.23477023      -0.27290187       0.82029237
O        4.19694000       1.31927000       7.37389000       0.41902894       1.41846761       1.77200093
O        1.92986000       2.98998000       5.84200000       1.57850498       0.36168601       0.86924707
Zn       1.00017000      -0.13351000       1.56978000       0.60946828       0.84250395      -0.02460604
Zn       3.24285000       3.06834000       7.46980000      -0.98052453      -0.68872570       0.23992084
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.58403392 magmom=11.9983773 free_energy=-97.58403392 stress="0.058081836479135826 3.303455393923571e-05 -0.0030406572014310598 3.303455393923571e-05 0.0004103540967110834 -0.011921102219344032 -0.0030406572014310598 -0.011921102219344032 0.008790476166708524" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.06306000      -1.38944000       4.51785000       0.76164963      -1.96433758       0.31156675
Cr       2.10474000       1.56083000       4.53506000       0.28271047      -0.86740013      -1.78754016
Cr       4.20630000       0.08809000       5.92104000       1.05283840      -1.24356690       1.49907800
Cr       0.05909000       2.98150000       5.97842000      -1.25607608      -1.08795178       0.17467652
O        2.13010000      -0.01857000       3.18200000       0.56445755       0.74185779      -0.38922610
O        4.06814000      -1.31874000       4.59885000       0.64704208      -0.28508543      -1.25490694
O        4.15536000       1.34487000       4.37090000      -0.40600612       0.09347323       0.91511722
O        2.21605000       3.04415000       3.17984000      -1.61164271       0.31799522      -0.10150315
O        2.21406000       0.03433000       5.94614000      -0.33728505       0.38208868      -0.81624381
O        0.09980000       1.70209000       4.40437000       0.16166380      -0.44004874       0.67145286
O        4.22811000       1.26781000       7.52292000       1.35647396       0.93017871      -0.43373091
O        2.13373000       2.94950000       5.83488000      -1.14600557       1.17160168       0.64144430
Zn       1.02519000      -0.10843000       1.52263000       0.18209740       1.18846525       0.27062618
Zn       3.23991000       2.90946000       7.47616000      -0.25191777       1.06273001       0.29918922
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.47681333 magmom=11.9989971 free_energy=-97.47681333 stress="0.0018705701550579012 0.0019234187978983647 0.006673114531318968 0.0019234187978983647 0.01512122868070751 0.017367847838215066 0.006673114531318968 0.017367847838215066 0.01779735551612413" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.07069000       4.52794000       4.43849000       2.58892259       0.35827001       1.17428252
Cr       2.01760000       1.59220000       4.44987000       2.88667750      -1.57225907       1.10318491
Cr       4.23858000       0.03859000       5.98389000      -0.60663689      -0.08186213       0.53381314
Cr       0.01582000       3.00716000       0.07616000       0.14309723       0.56963478      -0.88076206
O        2.19636000      -0.00808000       3.12721000      -0.22151306       0.83014602      -0.32323138
O        4.02689000      -1.24738000       4.49539000       1.48083298      -1.36445743       0.73044384
O        4.12168000       1.37373000       4.51450000      -0.10454473       0.29137537       0.26002443
O        2.23841000       2.99046000       3.09984000      -2.19793751       0.50343873       0.50013724
O        2.16429000       0.04771000       5.86560000       0.45249418       0.26195362      -0.26967160
O        0.15036000       1.71120000       4.55663000      -1.49377392      -0.38792874      -0.78342230
O        0.24409000       4.34818000       4.61439000      -2.50408384      -0.17841168      -1.22912209
O        2.08236000       3.07269000       5.87785000      -0.39188569      -0.56827151      -0.11451393
Zn       1.05496000      -0.02911000       1.49439000      -0.21627600       0.30697609      -0.06879620
Zn       3.22856000       2.81623000       7.48347000       0.18462717       1.03139593      -0.63236652
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.30343005 magmom=11.9979861 free_energy=-97.30343005 stress="-0.01531505922096651 0.014058728767838978 -0.003276666443540205 0.014058728767838978 0.011186536289020851 0.008833426799682834 -0.003276666443540205 0.008833426799682834 0.02645013554051232" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.20376000      -1.52417000       4.43900000      -1.16544284       1.12525313       0.63968786
Cr       2.07439000       1.53301000       4.42794000      -0.41850386       0.43212075       1.64114991
Cr       4.21842000      -0.02230000       6.07957000      -1.96822728       0.41894416      -0.88523627
Cr       4.21719000       0.05653000       3.11069000       1.05401680       0.29829790      -1.42672420
O        2.26716000       0.14032000       3.07941000      -0.56370969      -1.09405397      -0.15675516
O        4.22782000      -1.35753000       4.49005000      -1.05787196       0.41783969       0.34059546
O        4.06092000       1.40233000       4.68602000       0.98127779       0.67748178      -1.56625621
O        1.83057000       3.02238000       3.16777000       3.27278207      -0.27832185      -1.20811447
O        2.23097000       0.08151000       5.69351000      -0.70282796      -1.31109864       1.76613326
O        0.03199000       1.67770000       4.57757000      -0.12506267      -0.79733761      -0.01254932
O        0.17712000       4.36502000       4.46843000      -0.23680516      -0.15075947       0.93038983
O        1.91981000       3.09011000       5.86031000       1.52273897      -0.57762106       0.40949920
Zn       1.07577000       0.06804000       1.46316000       0.41869560      -1.00411301      -0.33168379
Zn       3.22030000       2.78977000       7.45919000      -1.01105980       1.84336820      -0.14013609
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.51850885 magmom=11.9990313 free_energy=-97.51850885 stress="0.015401002136505526 0.01054413509140128 -0.00020324676803572543 0.01054413509140128 0.027854013346990916 -0.021277661867876885 -0.00020324676803572543 -0.021277661867876885 0.025998414849669492" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.28786000      -1.52836000       4.48201000      -2.89388965      -0.87503929      -1.31975549
Cr       2.13080000       1.47381000       4.50983000      -1.24279205       1.08985673      -0.55631375
Cr       4.11217000      -0.05515000       6.12703000       2.11782167       0.19950504      -1.29603912
Cr       0.00635000       3.11670000       0.05439000       0.16712956      -0.99315732      -0.15307379
O        2.27654000       0.11823000       3.08547000      -0.28840606      -0.89147925       0.63598674
O        4.19082000      -1.32556000       4.55866000       0.08537636       0.30432242      -0.41993173
O        4.12854000       1.48646000       4.56182000      -0.17318625      -0.71653260      -0.16050131
O        1.90447000       3.00606000       3.08527000       0.77323659      -0.38247475       0.98968511
O        2.19538000      -0.09301000       5.80067000      -0.40491762       0.73846605       0.29068170
O        4.15984000      -1.43126000       7.56210000       1.35783194       0.67697185       0.18429638
O        0.00763000       4.28702000       4.47134000       0.93046572       0.73242280       0.82362414
O        1.99038000       2.98906000       5.85414000       0.26271159       0.08439935      -0.41919883
Zn       1.12057000       0.11525000       1.41309000      -0.25015010      -0.66785633       0.75241077
Zn       3.15770000       2.86411000       7.42861000      -0.44123171       0.70059530       0.64812918
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.54904231 magmom=11.9986347 free_energy=-96.54904231 stress="0.03329491974696527 0.006097922216042362 0.0023376791056468273 0.006097922216042362 -0.010851539920310889 -0.01609719436370395 0.0023376791056468273 -0.01609719436370395 -0.04182610205392906" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.20167000       4.41815000       4.46408000      -1.22491825       0.10860746      -0.34953222
Cr       2.13002000       1.46024000       4.56950000       0.34374118      -1.55086507      -2.15760241
Cr       4.08909000      -0.06898000       6.11266000       2.21114219       1.07962156      -0.53158217
Cr       0.05230000       3.11313000       5.98203000      -1.03432518      -2.54627640       1.73777421
O        2.25015000      -0.07642000       3.23765000      -0.55090804       0.97851707      -1.45994883
O        4.07654000      -1.16747000       4.55352000       2.03655821      -2.30397581      -0.46788126
O        4.14768000       1.41983000       4.34583000       0.16518104       0.54896970       2.31901026
O        2.22971000       2.90578000       3.21761000      -1.65258886       0.28311329      -0.69723069
O        2.16188000      -0.19985000       5.91624000       0.68848856       1.16777308      -1.04138706
O        0.08901000       1.60856000       4.55050000      -0.09628651      -0.21789985      -0.04044599
O        0.01970000       4.27761000       4.57220000       0.49885462       1.57421670      -2.21119889
O        2.11678000       2.90837000       5.75227000      -0.59320611       1.17822877       1.80849982
Zn       1.15762000       0.12314000       1.40713000      -1.71102391      -0.14628404       2.21620058
Zn       3.05476000       3.00726000       7.42531000       0.91929107      -0.15374646       0.87532464
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.1451189 magmom=11.9989929 free_energy=-97.1451189 stress="0.014539804062530984 0.0074046544282217 -0.004311549775673771 0.0074046544282217 0.0070171989679803475 0.0059221063500866184 -0.004311549775673771 0.0059221063500866184 2.546086334703306e-06" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.03607000       4.37653000       4.41854000       2.64819553       1.61088766       1.42790151
Cr       2.15474000       1.38546000       4.51820000       1.05087714       0.48050978       0.15163065
Cr       4.20327000      -0.03425000       6.04930000       1.48179384       0.28180053      -1.57367678
Cr       0.04036000       2.98951000       6.00831000      -0.14513591       0.22749766       0.14776978
O        2.17390000      -0.11938000       3.18181000       0.92067166       0.59089009      -0.99234600
O        0.04230000       1.62824000       1.48261000      -1.27846341       0.97816303       0.15793235
O        4.16130000       1.33116000       4.47443000       0.46880146      -0.25958174       0.42777338
O        2.25700000       2.86582000       3.28224000      -1.21545405       0.50673096      -2.17203612
O        2.29568000      -0.07326000       5.82065000      -1.06223366      -0.43562499       0.88508306
O        0.25883000       1.69087000       4.50628000      -2.32885766      -1.03080650       0.28469823
O        0.14709000       4.43860000       4.37288000      -1.39086654      -0.85365814       0.92749761
O        2.07128000       2.99243000       5.85097000      -0.77353885      -0.27034786      -0.24215791
Zn       1.11538000       0.11800000       1.50716000       0.21656204      -1.46841732      -0.16567580
Zn       2.99176000       3.15595000       7.47475000       1.40764841      -0.35804317       0.73560605
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.06335425 magmom=12.0044088 free_energy=-97.06335425 stress="-0.01647005131483192 -0.00473133667760982 -0.0021202178872787606 -0.00473133667760982 0.00683126430501463 0.024824169073282734 -0.0021202178872787606 0.024824169073282734 -0.006996889889956382" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.01470000       4.42302000       4.44475000       1.75482630       0.98394578       0.88562638
Cr       2.21172000       1.34793000       4.46391000      -1.22399916       1.96612157       0.60649788
Cr       0.11441000       2.99531000       2.94448000      -2.05603269      -1.84076069       1.83371005
Cr       0.01853000       2.88319000       0.04456000      -0.05560142       1.65614391      -2.12584852
O        2.28454000      -0.04779000       3.05905000      -0.21895629      -0.38075524       0.99120837
O        0.00102000       1.62106000       1.42996000      -0.93053882      -1.01427332       1.07586642
O        4.21583000       1.24904000       4.60492000      -0.11113283       1.98387749      -2.50975880
O        2.03237000       2.92095000       3.09872000       0.56880877      -0.19608091       1.09803693
O        2.30964000      -0.01540000       5.82208000      -0.73469124      -0.82661311       0.21940079
O        0.10134000       1.63329000       4.49428000       0.88160579      -0.13411981      -0.25436284
O        0.11536000       4.40232000       4.32452000      -0.54806220      -0.10947684       1.09678278
O        1.89691000       3.04455000       5.88399000       1.81246573      -0.58189701      -0.54912783
Zn       1.07930000       0.04657000       1.58782000      -0.00471814      -0.56942890      -1.12501999
Zn       3.00711000       3.26632000       7.53833000       0.86602619      -0.93668293      -1.24301161
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.59838467 magmom=11.9997785 free_energy=-97.59838467 stress="-0.008458463357949407 -0.011403342560870304 -0.001495188682009259 -0.011403342560870304 0.016116157004654755 -0.011884626571627477 -0.001495188682009259 -0.011884626571627477 0.02334002921683377" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.08593000       4.51101000       4.52524000      -1.22511210      -1.32216969      -0.41374347
Cr       2.20109000       1.42328000       4.45695000      -0.41234974       1.05646328       0.75383663
Cr       0.09900000       2.95908000       2.93242000      -2.55008429       0.69411991       0.69530016
Cr       0.02038000       2.87442000       5.95933000       0.61070118       1.69491566      -0.34193142
O        2.33919000      -0.03875000       3.16112000      -1.68813246      -0.14964810      -0.90997970
O        4.01938000      -1.40837000       4.51374000       2.12960717      -0.66545004      -0.24823642
O        4.20602000       1.37112000       4.38139000      -0.28951396      -1.06547211       0.74741978
O        1.97374000       2.95487000       3.13670000       1.54844014       0.22037622      -0.35075826
O        2.20959000      -0.08437000       5.83051000       0.30987839       1.14025874       0.73308714
O        0.13743000       1.61886000       4.45694000       0.57779540      -0.19120832      -0.35770184
O        0.04424000       4.28634000       4.46042000       0.34253067       0.34622549      -0.06430331
O        1.99077000       2.98540000       5.78085000       0.69164499      -0.47237568       0.95469906
Zn       1.05964000      -0.05065000       1.60096000       0.21881152       0.65286280      -0.57026868
Zn       3.05699000       3.30010000       7.53888000      -0.26421691      -1.93889816      -0.62741969
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.01990541 magmom=11.9984785 free_energy=-97.01990541 stress="0.024852433010861222 -0.0061585665349886 -0.0055033748311701745 -0.0061585665349886 0.002193508365042297 -0.0037179206416241826 -0.0055033748311701745 -0.0037179206416241826 -0.0010569258644870622" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.11064000      -1.46714000       4.59289000       0.15880951      -1.11319636      -1.45195535
Cr       2.17494000       1.55058000       4.48095000       1.13684949      -1.87489802      -1.30811569
Cr       4.17059000      -0.04679000       5.96913000       1.76133632       0.64603273      -0.72743380
Cr       0.04637000       2.96172000       5.85395000      -0.88295922      -1.80125556       3.19646654
O        2.14471000      -0.05651000       3.18090000       1.02062503       0.01678248      -0.21793097
O        4.10742000      -1.51624000       4.59826000       0.10392960       1.42336002      -0.64720820
O        4.11215000       1.29017000       4.27869000       0.87369790      -0.13634507       1.70586336
O        2.15653000       3.03497000       3.17543000      -1.20714973       0.39306827      -0.37857209
O        2.18149000       0.01346000       5.89403000       0.31617224       0.02263577       0.15364442
O        0.27968000       1.64104000       4.37898000      -2.27599735      -0.48632017       0.70335006
O        0.08410000       4.22743000       4.55252000       0.03858082       2.10120707      -1.91303849
O        2.19373000       2.89485000       5.82191000      -1.34462694       1.40644148       0.92514164
Zn       1.04625000      -0.12063000       1.57967000      -0.33412809       0.35257276      -0.26356613
Zn       3.10151000       3.23052000       7.50258000       0.63486042      -0.95008540       0.22335469
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.26443729 magmom=11.9978297 free_energy=-97.26443729 stress="0.026044838295770496 -0.00568854520886041 -0.004146687945479226 -0.00568854520886041 0.01253598764284253 -0.0020589676863171464 -0.004146687945479226 -0.0020589676863171464 0.011777360757254161" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.13865000       4.48237000       4.56185000       0.50252735       1.68481822      -0.37074724
Cr       2.19192000       1.59561000       4.44162000      -1.19298315      -1.41308346       0.37193631
Cr       4.09287000      -0.01808000       5.98793000       3.46948819      -0.03231118       1.04567340
Cr       0.01826000       2.99912000       5.90720000      -0.51309518      -0.97773819       1.11380782
O        2.15902000      -0.07074000       3.19109000       0.89221430       0.90263536      -0.49971871
O        0.00049000       1.65524000       1.56346000      -0.85421220      -0.92255312      -0.85493319
O        4.12572000       1.14322000       4.49435000       0.43521537       2.98962862      -1.00582970
O        2.11626000       3.15553000       3.19468000      -0.17973262      -1.58131749      -0.78336817
O        2.24112000       0.13507000       5.93711000      -1.85209034      -0.81242382      -0.48405326
O        0.10085000       1.65194000       4.43000000       0.65764835       0.52475753       0.54223827
O        0.16505000       4.42489000       4.39931000      -0.92736205      -0.41761908       1.13373000
O        2.07701000       3.01652000       5.91715000      -0.78844266      -0.11147585      -1.03548591
Zn       1.01477000      -0.17162000       1.54019000       0.10480899       0.78368831       0.13799942
Zn       3.18982000       3.08641000       7.47987000       0.24601564      -0.61700586       0.68875096
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.75723102 magmom=11.9992808 free_energy=-96.75723102 stress="-0.01688732808776734 -0.004365806702701326 0.0015540937732300233 -0.004365806702701326 -0.020075220904134668 0.0179386141558158 0.0015540937732300233 0.0179386141558158 0.010689529373764285" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.18206000      -1.47760000       4.47518000      -1.21149065       0.87648691       0.24031194
Cr       2.14872000       1.55546000       4.41691000      -1.35303514       0.31696883       2.06554139
Cr       4.18785000       0.02561000       6.04582000       0.12783221       0.56518439      -0.24322338
Cr       4.19546000      -0.00742000       3.05266000       1.45939195       2.20283065      -1.47941334
O        2.34223000       0.05937000       3.17164000      -2.66465470      -0.06726194      -0.81064346
O        4.17841000      -1.24382000       4.43033000      -0.00873974      -2.13748499       2.09002970
O        4.16180000       1.41594000       4.61963000      -1.86080275      -1.70327243      -0.67123749
O        1.99941000       3.02920000       3.14985000       0.46343181       0.00870521      -0.94263268
O        2.13375000       0.09572000       5.84558000       0.68005133      -0.40478771       0.00201665
O        4.22321000      -1.22393000       7.57057000       0.48132818      -1.66534148      -1.19428823
O        0.17002000       4.51064000       4.38483000       0.47176568      -1.99802912       0.44034488
O        1.81118000       3.14128000       5.79742000       3.28925447      -1.03716752       0.76919244
Zn       0.99096000      -0.17872000       1.49739000       2.09297598       2.78046492      -0.25425518
Zn       3.29654000       2.90626000       7.49055000      -1.96730862       2.26270427      -0.01174325
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.39532805 magmom=11.9986341 free_energy=-97.39532805 stress="-0.00011543410233239625 0.0018310140105122674 -0.001815706971524422 0.0018310140105122674 0.021410105992479105 -0.010891581910168391 -0.001815706971524422 -0.010891581910168391 0.033256594527883404" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.15575000      -1.40952000       4.41642000      -0.18258158      -1.79201911       0.31728574
Cr       2.03290000       1.53197000       4.49402000      -0.69164812       0.58439662       0.08854176
Cr       0.04326000       3.06674000       3.08241000      -2.10052282      -2.12976002      -2.37312600
Cr       4.21718000       0.05143000       3.11013000       0.73387681      -0.40730936      -1.19780579
O        2.17599000       0.15896000       3.05501000       0.37802843      -1.24468539       0.39337902
O        4.08055000      -1.39335000       4.54609000       0.86530287       1.01006327      -0.46827535
O        3.93936000       1.44439000       4.57146000       2.37618398      -0.40036036      -0.23522329
O        1.96699000       2.89546000       3.01455000       0.78940380       1.16307647       0.56919375
O        2.14807000      -0.01601000       5.75104000       0.04951445       0.54235484       1.37117260
O        0.01227000       1.70000000       4.54618000       0.17718817      -0.40626698       0.24334797
O        0.21698000       4.28008000       4.48702000      -1.03349331       1.78228933       1.07230859
O        2.03937000       3.07623000       5.80039000      -0.21474966      -0.33983158       0.82710141
Zn       1.05023000      -0.07406000       1.45247000      -0.25826820       0.48280951      -0.19346659
Zn       3.30647000       2.84046000       7.49637000      -0.88823483       1.15524276      -0.41443381
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.47750758 magmom=12.0000417 free_energy=-97.47750758 stress="0.020753464666958647 0.006473742392284446 0.0020623868224653604 0.006473742392284446 0.016743498695296902 -0.003469885927572761 0.0020623868224653604 -0.003469885927572761 0.014199271169392413" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.11977000      -1.44231000       4.41010000       0.29106216      -1.27813247       0.87193860
Cr       1.93865000       1.53621000       4.57008000       3.58728164      -1.22949135      -1.43937683
Cr       0.01934000       3.00544000       3.00292000      -0.96779845      -0.28390023       0.29623003
Cr       0.04347000       3.07684000       0.09038000      -0.66899959      -2.10168142      -0.12880698
O        2.09491000       0.02858000       3.09847000       0.79349840       0.13220702       0.45125713
O        4.09678000      -1.33781000       4.57090000       0.56289057      -0.06723162      -0.95733737
O        4.03537000       1.31377000       4.49333000       0.68820521       1.42991825       0.80123483
O        2.00159000       2.98144000       3.06660000      -0.13535082       0.26948821       0.83968980
O        2.20507000      -0.03368000       5.82408000      -0.13950222       0.37056401       0.18272935
O        0.08040000       1.60293000       4.53384000      -1.32804754       0.65343126       0.23784394
O        0.14038000       4.28189000       4.64742000       0.12965147       0.88155623      -1.78010144
O        2.18586000       2.94977000       5.88245000      -1.75195439       0.78267077      -0.29509644
Zn       1.09809000       0.05122000       1.40379000      -0.77216665      -0.37401391       0.57906365
Zn       3.26488000       2.85235000       7.48538000      -0.28876978       0.81461526       0.34073174
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.23743639 magmom=12.0007877 free_energy=-97.23743639 stress="0.019422451542491014 0.011548068614783273 0.00670144597706016 0.011548068614783273 -0.007603360242466472 -0.0031085100764441267 0.00670144597706016 -0.0031085100764441267 -0.01071856496159902" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.10045000       4.44800000       4.47317000      -0.00297068       1.49589994       1.94258131
Cr       2.03526000       1.47556000       4.56687000       1.15573271      -0.04116445      -1.09139713
Cr       4.17670000      -0.07575000       5.92862000       2.00419680       2.01738210       2.28994638
Cr       0.06370000       3.01761000       6.03700000      -2.09860485       1.09764197      -0.82288864
O        2.21873000      -0.08406000       3.27772000      -0.20960837       1.71479571      -1.70339615
O        4.18954000      -1.26848000       4.42566000      -0.30842092      -2.04875579       0.94004996
O        0.07310000       4.35212000       1.52308000      -1.23182737       0.38126646       0.03849974
O        1.97349000       3.07817000       3.28839000       0.24108186      -2.72436503      -2.58178239
O        2.26182000       0.03170000       5.88370000      -0.58514329      -0.53534358      -0.40295393
O        0.02467000       1.64839000       4.54753000       0.16924883      -0.53059833      -0.47685687
O        0.10032000       4.38760000       4.54796000      -0.01698636      -0.76171424      -0.29548354
O        1.96039000       2.93399000       5.88260000       1.52575363       0.39672532       0.40602046
Zn       1.10353000       0.15927000       1.38642000      -0.16031049      -1.20808962       1.38796408
Zn       3.19811000       2.91735000       7.48746000      -0.48214148       0.74631954       0.36969672
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.46186175 magmom=11.9986997 free_energy=-97.46186175 stress="0.011655884580736981 0.014986783222445585 0.00404284743386514 0.014986783222445585 0.012210949077656146 0.01099511537074103 0.00404284743386514 0.01099511537074103 0.013166003589209283" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.07760000       4.39693000       4.60152000       0.72679695       0.99950926      -2.19157615
Cr       2.22262000       1.41077000       4.49563000      -0.89585293       2.08136314       0.82057115
Cr       4.20445000      -0.05437000       5.97637000       1.79838836       0.31746498      -0.15953564
Cr       4.20701000      -0.00783000       8.94938000       0.70615421       0.18481687       0.54215202
O        2.31864000       0.04874000       3.21529000      -1.42475655      -1.30826518      -1.25711262
O        4.15206000      -1.40663000       4.42393000      -1.28370426       1.18972509       0.56722956
O        0.10169000       4.41871000       1.56787000      -1.41724677      -0.81824223      -0.69882851
O        1.98518000       2.81598000       3.18911000       0.49136886       1.35207963      -0.51758549
O        2.26298000       0.00688000       5.82965000      -0.57232505      -0.74655726       0.62607243
O        0.02144000       1.65295000       4.47802000       0.28804250      -0.90212623       0.20613557
O        0.10781000       4.33302000       4.37737000      -0.47258344       0.36589086       1.17913707
O        1.92394000       2.98775000       5.89348000       1.03682255      -0.74790359       0.09532787
Zn       1.10680000       0.20069000       1.44425000       0.82233005      -1.75776131       0.62364229
Zn       3.10110000       3.02748000       7.51289000       0.19656553      -0.20999404       0.16437043
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.57013218 magmom=12.0005216 free_energy=-96.57013218 stress="-0.034656429109716294 0.0011567732208416458 0.0012349614170577717 0.0011567732208416458 0.018549610451287397 0.0038994233712388473 0.0012349614170577717 0.0038994233712388473 -0.006251806754612706" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.08048000       4.41113000       4.62408000      -0.68864985       0.51222006      -1.82019753
Cr       2.33561000       1.44073000       4.44946000      -5.06232349      -0.11122392       0.96410171
Cr       0.09122000       2.98556000       3.02781000      -1.73765876      -1.40263016      -1.49583018
Cr       4.12894000      -0.03445000       8.88863000       1.80976671      -0.92104132       0.88076483
O        2.21750000       0.03556000       2.99930000       0.36427984      -0.82032802       1.92354837
O        3.93374000      -1.35181000       4.52940000       2.84843849      -0.55846797      -0.80296504
O        4.11936000       1.30960000       4.48891000       3.26805014       0.16298863      -0.32042230
O        2.04612000       2.73140000       3.03065000      -0.49512763       1.51114982       1.51075154
O        2.20510000      -0.12040000       5.83065000       0.16737126       1.38919081       0.86561079
O        0.11207000       1.57599000       4.44505000       0.18815542       0.29520321       0.40571939
O        0.08633000       4.28245000       4.43496000       0.10573741       0.70701634       0.69569504
O        2.08008000       2.93962000       5.84820000      -0.86102151      -0.57105740      -0.07427777
Zn       1.13457000       0.15920000       1.53284000      -1.51412409      -0.08371444      -1.48118131
Zn       3.01931000       3.13332000       7.54137000       1.60710607      -0.10930564      -1.25131754
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.47223537 magmom=11.9996894 free_energy=-97.47223537 stress="0.023073106803631623 0.0005143527556834014 -0.0004963686460503369 0.0005143527556834014 0.00497811433924027 -0.003552377544467038 -0.0004963686460503369 -0.003552377544467038 0.004727710329600136" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.07321000       4.47465000       4.55438000       0.56271037      -0.37566500       0.49540180
Cr       2.20254000       1.46812000       4.46577000       0.68680215      -1.98775482       0.05686887
Cr       0.11893000       2.95852000       2.98756000      -2.45931447       0.45309890      -0.48568190
Cr       4.16747000      -0.11699000       8.88978000       1.51718677       0.28624182       1.80104461
O        2.21164000      -0.14666000       3.16121000      -0.38143745       0.82317787      -0.49079372
O        4.13903000      -1.37218000       4.50519000      -0.08604374      -0.55225724       0.03489329
O        0.01556000       4.18597000       1.36244000      -0.42072105       1.26140002       1.25283283
O        2.01460000       2.96473000       3.17520000       1.16122338       0.32916955      -0.70251570
O        2.21376000      -0.05113000       5.90596000       0.79888455       0.28395142      -0.35046215
O        0.22424000       1.58382000       4.48427000      -1.20345051      -0.70688679      -0.86723751
O        0.11082000       4.29929000       4.61566000      -0.48123540       0.51797076      -1.68004693
O        2.06985000       2.83995000       5.74040000      -0.03922206       1.56803100       2.02109437
Zn       1.08971000       0.10004000       1.55438000      -0.22599407      -0.85737811      -0.50606663
Zn       3.01569000       3.23088000       7.50983000       0.57061152      -1.04309937      -0.57933122
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.82703963 magmom=11.997699 free_energy=-96.82703963 stress="0.013230952383648714 -0.000509955824715527 -0.002103894050280727 -0.000509955824715527 -0.011815245669074739 0.0048770505876551615 -0.002103894050280727 0.0048770505876551615 -0.003227609954399355" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.07557000       4.51223000       4.53863000      -0.01783976      -0.73391813       1.91480730
Cr       2.06895000       1.41792000       4.50854000       2.62202745       1.29379159      -0.46813238
Cr       0.02579000       2.95249000       2.91353000       1.96333683       1.43658817       1.81406548
Cr       0.05592000       2.82716000       5.98860000      -0.41827734       2.35753652      -0.48691755
O        2.26594000      -0.12044000       3.28598000      -0.22891250       1.40784122      -2.17481630
O        0.11986000       1.58981000       1.48522000      -1.55275433       0.21393089       0.44027517
O        0.12017000       4.22778000       1.43567000      -1.24355262       0.56026595       0.04469103
O        2.07733000       3.19069000       3.23811000      -0.10855133      -2.63932625      -1.69748439
O        2.35820000       0.07697000       5.88678000      -1.56780860      -0.98995567       0.31394287
O        0.15918000       1.56961000       4.40520000      -0.20355674       0.56850115       0.27428263
O        0.10351000       4.33127000       4.54573000      -0.30242538      -0.18372295      -0.26826399
O        2.01204000       2.94514000       5.87050000       0.29200102      -0.18227604      -0.60608363
Zn       1.02353000      -0.01606000       1.53245000       1.06396343      -1.23577273       0.06895103
Zn       3.04666000       3.27970000       7.44273000      -0.29765012      -1.87348374       0.83068272
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.21532193 magmom=11.9989868 free_energy=-97.21532193 stress="0.012310328720282872 -0.015240340798262133 -0.002084474187578908 -0.015240340798262133 0.004875494304803677 0.004487140279459507 -0.002084474187578908 0.004487140279459507 0.00955232515024351" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.07054000       4.48895000       4.59349000       1.15455214       0.59101279      -2.70487224
Cr       2.08486000       1.42585000       4.51382000       1.03099200       1.47615076      -1.53311072
Cr       0.02701000       3.02623000       2.94870000       0.99229299      -0.57124990       1.34458953
Cr       0.13825000       2.91860000       6.06197000      -3.61302117       1.09047848      -1.41088089
O        2.28688000       0.14530000       3.07220000      -0.05535096      -1.69588531       0.65728160
O        4.23705000      -1.35590000       4.53093000      -0.66506838      -0.90569162      -0.23791214
O        4.18643000       1.31136000       4.53100000      -0.73874236      -0.02101112      -0.90372257
O        2.09443000       3.00887000       3.09385000      -0.54672426       0.22845494       1.07081834
O        2.27122000       0.01962000       5.85627000      -0.96018101      -0.51571532       0.53146460
O        0.11784000       1.69019000       4.38979000       0.19630858      -0.63338305       1.22318071
O        0.11740000       4.31628000       4.41356000       0.06315294       0.92829252       1.08739027
O        1.99656000       3.03704000       5.87328000       1.23047644      -0.78858515      -0.36861172
Zn       1.01819000      -0.17274000       1.51512000       0.96494330       1.86848506       0.25620986
Zn       3.07182000       3.22984000       7.42107000       0.94636975      -1.05135308       0.98817539
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.99688403 magmom=12.0050943 free_energy=-96.99688403 stress="-0.03732516243442616 -0.0015352704240383832 -0.002337982074741307 -0.0015352704240383832 0.014177779294181547 -0.01606520510650557 -0.002337982074741307 -0.01606520510650557 0.013517408966550813" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.12148000       4.49297000       4.51313000       0.10476204       0.52907882      -1.02311747
Cr       2.14124000       1.50048000       4.43847000      -2.84245990      -0.89731659       1.24656132
Cr       0.07856000       3.06769000       3.06444000      -2.67589622      -1.62427318      -0.96895597
Cr       0.03117000       3.06653000       0.05494000      -0.11456004      -1.23536733      -1.01060929
O        2.29469000       0.11145000       3.01773000      -0.75703254      -1.09588807       0.52858850
O        4.00115000      -1.37785000       4.52683000       2.35648913       0.39613859       0.00509404
O        3.95607000       1.33168000       4.50214000       3.55039270       0.36540429       0.76601173
O        1.99862000       2.87722000       3.11837000       0.82866437       1.80572533      -1.04364820
O        2.04084000      -0.11908000       5.84613000       1.32903219       1.22515966       0.07207057
O        0.15903000       1.76435000       4.57792000      -0.88394870      -0.95543973      -0.65246707
O        0.16853000       4.42420000       4.45756000      -1.00127177       0.31683728       0.42766252
O        2.09557000       3.00262000       5.76338000      -0.40594557      -0.00212322       1.48051569
Zn       1.05719000      -0.23866000       1.51243000      -0.19088719       1.47019118       0.05745708
Zn       3.13681000       3.12133000       7.45287000       0.70266150      -0.29812704       0.11483655
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.53460828 magmom=11.9974681 free_energy=-97.53460828 stress="0.025654949932720925 -0.006265734657261078 -1.9017260397162828e-05 -0.006265734657261078 0.009063200674311076 0.0026918249860908225 -1.9017260397162828e-05 0.0026918249860908225 0.02666768319129876" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.18515000      -1.46982000       4.40486000      -0.66328371      -1.35388567       2.32351407
Cr       2.08221000       1.53462000       4.43158000       0.18354988      -0.41044555       1.79521614
Cr       4.23131000       0.01902000       6.11068000      -1.29328080      -0.02965225      -1.97332293
Cr       4.15440000       0.13003000       2.98926000       2.42164601      -1.49270681       1.24277712
O        2.21084000      -0.08487000       3.12391000      -0.33603722       1.93543975      -0.90235302
O        4.13012000      -1.30502000       4.51032000       0.58277261      -0.15749493       0.13016802
O        4.15936000       1.34330000       4.57408000      -1.39604512      -0.38958843      -0.24172475
O        1.97545000       3.03628000       3.07816000       0.24219849      -0.39832611       0.31313265
O        2.10667000      -0.04931000       5.78700000       1.06422619       0.79249211       0.53984408
O        0.07430000       1.69756000       4.63475000       0.03583399       0.02328954      -1.20262856
O        0.09995000       4.49284000       4.57046000       0.43789080      -1.46345867      -0.70450876
O        2.08589000       2.98095000       5.82211000      -0.62210724       0.52300836      -0.31234851
Zn       1.09191000      -0.21192000       1.50984000       0.20162217       1.70368021      -0.61209709
Zn       3.22888000       3.00980000       7.48957000      -0.85898602       0.71764846      -0.39566846
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.09847554 magmom=11.9993402 free_energy=-97.09847554 stress="0.023903750118933205 0.0025783692299400206 -0.006441486117084153 0.0025783692299400206 -0.0029231350583941813 0.01442935540306194 -0.006441486117084153 0.01442935540306194 -0.0035490470876804845" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.20934000      -1.49575000       4.42165000      -0.82000467       0.22614531       1.09214024
Cr       2.01599000       1.55115000       4.53262000       1.05964412       0.67032687      -1.30157700
Cr       4.09531000      -0.03722000       6.03373000       4.86226832       1.02784655      -0.33925472
Cr       4.17389000       0.08486000       2.99484000       0.88689583      -1.15803043       1.22633464
O        2.12787000       0.02965000       3.16582000       0.69715813       0.23952628      -0.16958208
O        0.09968000       1.74693000       1.51063000      -1.65267696      -1.41255008      -0.56440909
O        4.15542000       1.29829000       4.58396000      -0.55145122       1.61149520      -1.03682086
O        1.98344000       3.13577000       3.12643000       0.44704997      -1.58377692      -0.37108604
O        2.32446000       0.13340000       5.79103000      -4.08059629      -1.52658247       1.01313814
O        0.01452000       1.66344000       4.47049000      -0.00314604      -0.57110169       0.86332000
O        0.09978000       4.28611000       4.54169000      -0.20015960       1.72029885      -0.84371485
O        1.95136000       3.04946000       5.81384000       0.87546167       0.04722952       0.59523762
Zn       1.12792000      -0.09985000       1.47836000      -0.47404356       0.41292045      -0.10539086
Zn       3.28133000       2.92867000       7.50826000      -1.04639970       0.29625255      -0.05833514
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.32376967 magmom=12.0022553 free_energy=-97.32376967 stress="0.028489559445205457 0.004003079645986556 0.011667240114055722 0.004003079645986556 0.020440050238436237 -0.0024685825262043422 0.011667240114055722 -0.0024685825262043422 0.011534653764185047" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.16902000      -1.52964000       4.50594000      -1.49899094       1.37243107      -0.95295212
Cr       2.00931000       1.58906000       4.58323000       0.91621835      -1.26440622      -1.29591016
Cr       4.17631000      -0.02986000       5.91148000       0.64563126       0.72742659       1.17257821
Cr       0.01507000       2.98190000       0.06642000      -1.78828918       1.51459851      -2.01398800
O        2.21065000       0.21033000       3.18436000      -0.12715407      -2.04278211      -0.37333280
O        4.17351000      -1.38101000       4.44181000      -0.63973090       0.25019527       0.61303257
O        4.00455000       1.44348000       4.41775000       1.31457511      -0.43147232       1.14190265
O        2.05524000       2.97715000       3.18670000      -0.50575505       0.55873747      -0.92404712
O        2.07425000       0.06713000       5.90944000       2.17123273      -0.63419626      -2.36076326
O        0.01630000       1.61407000       4.41178000      -0.05544010       0.29750462       0.72758223
O        0.10811000       4.26127000       4.38253000       0.15953205       0.49074500       0.79706516
O        1.94725000       3.10593000       5.86701000       0.95855756      -0.73995075       1.06381732
Zn       1.14111000       0.04559000       1.44782000      -1.07193436      -0.64319406       2.35079854
Zn       3.27620000       2.86569000       7.52230000      -0.47845246       0.54436318       0.05421678
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.12025709 magmom=11.9973557 free_energy=-97.12025709 stress="-0.010116180581830647 0.011483824705176974 -0.0013769723146368359 0.011483824705176974 0.024731375539742244 -0.015316176763175498 -0.0013769723146368359 -0.015316176763175498 0.030636257540377163" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.03287000       4.48916000       4.54050000       0.48055147      -1.14491459      -1.67883926
Cr       2.07097000       1.55162000       4.53948000       0.52418377      -1.26260442      -0.21682977
Cr       0.08614000       3.01935000       2.86625000      -2.02671112      -0.64858046       0.93056128
Cr       0.00622000       2.95991000       0.03969000      -0.67814618       0.70651088      -1.03438295
O        2.28179000       0.04140000       3.16220000      -1.29470380       0.02890495      -0.80460079
O        3.90693000      -1.41141000       4.45385000       3.43103375       0.30001169       0.24906942
O        4.06718000       1.47677000       4.43048000       0.95391113      -0.77769793       0.49978583
O        2.01413000       2.90021000       3.13423000       0.19220540       0.84135887      -0.39272740
O        2.10552000      -0.10342000       5.70758000       0.49796578       2.59152965       2.80438478
O        0.06621000       1.65320000       4.50057000       0.12238669      -0.16457472      -0.14841937
O        0.14532000       4.30756000       4.35007000      -1.01212932      -0.30605194       0.93703439
O        2.04765000       3.02403000       6.00773000      -1.02183155      -0.44749255      -1.22143652
Zn       1.11039000       0.16440000       1.50759000      -0.16993985      -0.88927370      -0.11050993
Zn       3.24330000       2.83474000       7.54084000       0.00122383       1.17287426       0.18691028
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.16832513 magmom=11.9984084 free_energy=-97.16832513 stress="0.0033779213538253122 0.014089414267403596 -0.00429860423662974 0.014089414267403596 0.0067667455692785 0.00999063095303906 -0.00429860423662974 0.00999063095303906 0.010520419765945446" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.95019000       4.49289000       4.50890000       3.21143604      -0.29144240       0.53873817
Cr       2.17048000       1.44026000       4.46987000      -0.40258273       1.05904707       0.24043110
Cr       0.11483000       3.03403000       2.89387000      -2.43683050      -1.47441142       1.58134758
Cr       4.18171000      -0.02122000       8.94360000       0.85800185      -0.85584307       1.30762382
O        2.17297000      -0.15698000       3.06041000       0.36194915       1.09280362       1.04012265
O        4.13228000      -1.31149000       4.50885000      -0.95191230      -0.19126877      -0.63936384
O        0.03272000       4.32369000       1.54165000      -0.94383255       1.41777611      -1.76825677
O        1.98909000       2.97681000       3.07158000       1.43680432      -0.08011473       0.98533961
O        2.29347000       0.06001000       5.80354000      -0.83192229      -0.91389735       0.60006047
O        0.17314000       1.67337000       4.56306000      -0.67511247      -1.65736697      -1.46470030
O        0.05229000       4.27066000       4.49080000      -0.30740473       0.86007780      -0.28753101
O        1.96284000       2.86477000       5.87283000       0.68485818       1.12232342      -0.18784608
Zn       1.06347000       0.23532000       1.57572000       0.18198089      -1.40979028      -1.12394579
Zn       3.20384000       2.86990000       7.56229000      -0.18543287       1.32210698      -0.82201963
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.1170628 magmom=12.0044878 free_energy=-97.1170628 stress="0.04058955878879843 0.010429921641008633 -0.0022746322738003096 0.010429921641008633 -0.006924245864017541 0.01784071616007443 -0.0022746322738003096 0.01784071616007443 -0.0030676258760697055" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.04917000       4.47073000       4.49782000       0.46958091       0.07053236       1.19892525
Cr       2.23560000       1.39102000       4.43448000      -1.05592814       1.68969508       0.78616182
Cr       0.01026000       2.98211000       2.99394000       1.09069089       0.68279223       0.36528970
Cr       4.17411000      -0.06231000       8.90784000       1.35309578      -0.30339049       0.21732337
O        2.15868000      -0.13205000       3.17059000       0.42900190       0.75888975      -0.74851177
O        4.23062000      -1.20092000       4.46682000      -1.20762378      -1.66663225       0.31990119
O        0.02769000       4.31502000       1.41445000      -0.59819071       0.48080335       0.36740552
O        2.12159000       3.03788000       3.20781000      -0.74330637      -0.75905757      -1.11470112
O        2.33474000       0.13589000       5.98811000      -1.14280451      -1.22667832      -0.98607205
O        0.18000000       1.47099000       4.40035000      -0.43583986       0.95214192       0.06969292
O        4.20977000       1.31526000       7.57264000       1.08138775       0.17078887      -1.26655253
O        1.95343000       2.90686000       5.66041000       0.68507895       0.46201524       2.09308103
Zn       1.02766000       0.22609000       1.58827000       0.39642005      -1.48922771      -0.55999409
Zn       3.15726000       2.97421000       7.54285000      -0.32156285       0.17732754      -0.74194925
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.23533259 magmom=11.9986957 free_energy=-97.23533259 stress="-0.0005602422531617059 -0.0005822797236513014 -0.005705404979281047 -0.0005822797236513014 0.01077345192528227 0.012283252610547643 -0.005705404979281047 0.012283252610547643 0.014796475190208944" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.18826000      -1.54362000       4.53729000      -2.16428776       0.99613472      -0.47085979
Cr       2.22668000       1.45699000       4.46074000      -1.22742714       0.48797907       0.68935642
Cr       4.17915000      -0.04213000       6.10559000       1.07839386       1.33400967      -3.12403963
Cr       0.01808000       2.88564000       5.90543000       0.00820118       1.64917542       0.74284791
O        2.27504000       0.01065000       3.21490000      -0.49515853      -1.07273649      -1.74813776
O        4.06558000      -1.32470000       4.47673000       1.79924383      -0.34952798       0.22133347
O        4.10774000       1.37740000       4.31403000       1.62429336      -0.25968119       1.12747197
O        2.09353000       2.97924000       3.21446000      -0.44503623       0.10962776      -1.19734308
O        2.22040000      -0.02053000       5.93803000      -0.05592928       0.19674241      -0.26875343
O        0.13950000       1.48610000       4.23884000       0.36226209       0.28259621       2.45577647
O        0.13122000       4.32872000       4.44192000      -0.33430078       0.00558267       0.76981830
O        2.05740000       3.02364000       5.81901000      -0.46858633      -1.28363828       0.46384338
Zn       1.01300000       0.12956000       1.56634000       0.26022749      -0.98657455      -0.06936491
Zn       3.08903000       3.09129000       7.48127000       0.05810422      -1.10968945       0.40805069
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.41970249 magmom=11.9987416 free_energy=-97.41970249 stress="-0.01838891959694735 0.0016971324101847736 -0.008427245357792204 0.0016971324101847736 0.02638546647802889 -0.02568145406431835 -0.008427245357792204 -0.02568145406431835 0.02273335016698304" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.20683000      -1.52061000       4.54101000      -1.13271381      -0.80356841      -2.27927252
Cr       2.16354000       1.54409000       4.50414000       0.15458558      -1.96114496      -1.35315799
Cr       4.17552000      -0.00224000       6.05400000       1.13960364      -0.30170649      -1.72918195
Cr       0.09925000       2.94021000       5.95731000      -2.11431839       0.94342469       1.20395187
O        2.33985000       0.00244000       3.02620000      -0.39593121      -0.30134386       1.06855856
O        4.13959000      -1.48381000       4.53478000       0.23543491       1.44323479      -0.14085180
O        4.13066000       1.35071000       4.43351000       0.21007642      -0.48748294       0.72540637
O        1.96821000       2.91811000       3.06588000       0.49209501       0.58431715       0.79891577
O        2.15712000      -0.12232000       5.79581000       0.50861220       1.69042024       1.19557997
O        0.16976000       1.66120000       4.49287000      -0.70289880      -1.09498892      -0.07728670
O        0.25663000       4.29488000       4.42737000      -1.36811004       0.94698442       0.96580948
O        2.01177000       2.92952000       5.94532000       0.74399394       0.21386635      -1.64357638
Zn       1.01682000      -0.02278000       1.53858000       0.67978910      -0.48609358      -0.07344874
Zn       3.03865000       3.15676000       7.45572000       1.54978145      -0.38591849       1.33855407
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.3233827 magmom=12.000381 free_energy=-97.3233827 stress="0.01317593306252294 -0.00840969145665866 -0.0009142351230094795 -0.00840969145665866 0.004073267475805125 0.004799575171781211 -0.0009142351230094795 0.004799575171781211 0.005449185025331759" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.13841000       4.47810000       4.43984000       0.28196978       0.21087395       0.36415285
Cr       2.10620000       1.50932000       4.46965000      -0.30730945      -1.57719587      -0.28948952
Cr       4.23601000       0.02413000       5.93180000      -0.44677652      -2.06204143       4.17507210
Cr       0.06296000       3.04576000       0.07004000       0.05001697      -1.08192279      -1.14452939
O        2.33582000      -0.07430000       3.06574000      -0.97287225       0.57838048       0.55879253
O        0.01758000       1.63015000       1.55050000      -0.69340776      -0.65001366      -0.37520906
O        4.17373000       1.26248000       4.62425000      -0.33737672       2.59090541      -2.36172902
O        1.92906000       2.96175000       3.09714000       1.13422400       0.31065392       0.01396901
O        2.23484000       0.01086000       5.78642000      -0.33473106      -0.58496238       0.52950470
O        0.11617000       1.64490000       4.72846000      -0.05983233      -0.36502814      -2.05804926
O        0.15345000       4.36981000       4.56651000      -0.49658326       0.51796583      -0.63158154
O        2.04265000       2.91325000       5.74369000       0.81272542       1.59299952       1.71399241
Zn       1.05267000      -0.17637000       1.50878000       0.68521858       1.48684695      -0.26174147
Zn       3.06656000       3.18863000       7.49621000       0.68473460      -0.96746180      -0.23315431
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.3053825 magmom=12.0042543 free_energy=-97.3053825 stress="0.030234046353649055 -0.013829551356788842 0.0023984537722696497 -0.013829551356788842 -0.0038257860091226222 0.006669190101316451 0.0023984537722696497 0.006669190101316451 0.006022611786197399" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.08432000       4.48874000       4.38477000       0.78970544       0.44212859       3.15228277
Cr       2.04388000       1.41038000       4.44328000       1.07824038       2.43906772       1.92775734
Cr       0.03299000       2.96788000       3.00564000      -1.18598637       0.90157982       0.53726869
Cr       0.01301000       3.08623000       0.09174000       0.97050756      -0.69232533      -1.74679547
O        2.21278000      -0.03211000       3.21042000      -0.09083976       0.39099122      -2.35733919
O        4.20209000      -1.29058000       4.50380000       0.00529421      -0.80535582      -0.14287689
O        4.09534000       1.41188000       4.50995000      -0.25060718      -0.97489274       0.41743116
O        2.02301000       3.03651000       3.17088000      -0.37469701      -0.98420542      -1.10969078
O        2.28207000       0.04836000       5.85015000      -0.61132728      -0.76874695       0.20187100
O        0.10886000       1.63904000       4.56693000       0.00144578       1.06230447      -0.20249782
O        0.01305000       4.46188000       4.59547000       0.80825433      -0.83941847      -0.64639935
O        2.18297000       3.12696000       5.77394000      -1.65787719      -1.01083756       0.60489941
Zn       1.12657000      -0.23554000       1.46722000       0.50681027       1.96017060      -0.18491386
Zn       3.12582000       3.16213000       7.52291000       0.01107682      -1.12046013      -0.45099700
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.11440949 magmom=11.9982218 free_energy=-97.11440949 stress="0.003988389361722984 0.0003338129910627142 0.003974549595424979 0.0003338129910627142 0.011021459638565214 0.018997700381373585 0.003974549595424979 0.018997700381373585 -0.005697479011672269" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.08113000       4.51944000       4.49549000       0.96953650       0.05997741      -0.99428671
Cr       2.04156000       1.43485000       4.52300000       1.05420030       1.75963711      -0.57932430
Cr       4.23358000      -0.03268000       6.09714000      -0.11717971       2.46361972      -5.06592662
Cr       0.00720000       3.07594000       5.99900000      -1.23141774      -0.40577626       0.65081217
O        2.09061000       0.08950000       3.06804000       0.94627195      -0.83067125       1.14517820
O        4.08802000      -1.30996000       4.43155000       0.34150749      -0.26826376       0.38828839
O        3.96402000       1.39636000       4.40127000       1.62354411       0.14289107       1.12635835
O        2.02239000       2.99547000       3.14159000      -0.27992713       0.22691107       0.30242050
O        2.24688000      -0.05057000       5.88519000      -0.06975893       0.58265962      -0.99144248
O        0.14194000       1.78496000       4.41023000      -1.11609454      -3.31660964       3.26116024
O        0.06139000       4.37549000       4.49273000      -0.03149345       0.79646900      -0.02457557
O        1.97948000       3.19820000       5.92028000       0.31619314      -1.45773865       0.06466791
Zn       1.22341000      -0.19183000       1.41472000      -2.23040521       0.43019548       0.80056602
Zn       3.19768000       3.06609000       7.52520000      -0.17497680      -0.18330093      -0.08389610
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.13448308 magmom=11.9995696 free_energy=-97.13448308 stress="-0.019303177595087775 0.00014643112810050563 0.0031116507414211798 0.00014643112810050563 0.013424684532757851 -0.020489928665672365 0.0031116507414211798 -0.020489928665672365 0.022201677997422443" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.13715000      -1.45941000       4.58306000      -1.47626403      -1.95233670      -2.70052215
Cr       2.10306000       1.58413000       4.58434000      -1.35178213      -0.47732037      -1.24616575
Cr       4.18256000       0.06145000       5.95228000       1.54190970      -1.86520425      -0.07955424
Cr       4.15550000       0.03498000       2.93986000      -1.31681577      -0.47416281       1.13176121
O        2.15869000       0.08568000       3.11871000      -0.14934522      -0.21492304       0.23814518
O        4.01089000      -1.34078000       4.42582000       1.68657553      -0.19178927       0.70889722
O        4.08103000       1.34511000       4.47989000       0.47466280       1.24987385      -0.05637764
O        1.92120000       2.96824000       3.19133000       0.79680099       0.36340682      -0.11085195
O        2.21751000      -0.02134000       5.75446000      -0.25271732       1.37649483       1.90836152
O        0.01292000       1.54888000       4.66004000       0.80387471       1.24108831      -1.40886195
O        0.15110000       4.34766000       4.37491000      -1.02930373       0.53954908       1.14629045
O        1.79704000       3.01608000       6.03366000       2.81986399       0.11609611      -0.86314221
Zn       1.22971000      -0.10271000       1.39218000      -1.29361111       0.36160928       1.04673376
Zn       3.27100000       2.93447000       7.52447000      -1.25384843      -0.07238184       0.28528654
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.77063601 magmom=12.0007186 free_energy=-96.77063601 stress="0.015290007625855879 0.011313683806563756 0.007634362592241865 0.011313683806563756 -0.011280399398772704 -0.009606090183936855 0.007634362592241865 -0.009606090183936855 -0.0011922843993605228" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.12791000       4.47443000       4.53392000      -0.64212131       0.78985471       0.87998547
Cr       2.09851000       1.68160000       4.56674000      -0.23366048      -3.61960906      -0.49041595
Cr       4.22207000       0.07014000       5.81389000       0.45901022      -0.48019559       3.31447751
Cr       4.03349000      -0.03698000       2.95031000       3.44612290       0.55849395       0.61135841
O        2.20822000       0.03253000       3.27116000      -1.71582527       0.18618641      -1.08397200
O        4.13595000      -1.36284000       4.52701000      -0.31982882      -0.16807281      -0.58349699
O        4.23951000       1.45843000       4.53931000      -1.17174691      -0.01892519      -1.30049543
O        1.93331000       3.01834000       3.22873000       0.91819113       0.41095308      -1.63300013
O        2.21309000       0.16244000       5.83046000       0.59456132      -1.26828388      -0.01755589
O        0.02707000       1.54650000       4.70163000       0.19665274       0.25592072      -1.55659321
O        0.11246000       4.32187000       4.45000000       0.21327351      -1.00658978       0.36007235
O        2.02930000       2.89960000       5.94434000      -0.49554060       2.32379737       0.63595317
Zn       1.16526000      -0.00074000       1.42273000      -0.19629492       0.46216749       0.78153940
Zn       3.27779000       2.82299000       7.53668000      -1.05279350       1.57430259       0.08214327
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.32679741 magmom=11.9972737 free_energy=-97.32679741 stress="0.03428343012680666 0.011076886580168976 0.0019539520358478574 0.011076886580168976 0.009705849335284471 0.007600804026162458 0.0019539520358478574 0.007600804026162458 0.01096443644972703" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.07586000       4.46173000       4.51601000       0.92608617       1.53674371       0.54010832
Cr       2.07351000       1.58530000       4.52640000       1.39761205      -0.37736768      -0.20938473
Cr       0.06025000       3.04975000       2.86892000      -0.20126173       0.18675539       1.65152622
Cr       4.09078000      -0.08398000       2.99449000       1.18768055       0.65214781       0.39977786
O        2.06860000      -0.00416000       3.22996000       0.68574501       0.24689249      -0.55809882
O        4.17158000      -1.33178000       4.53008000      -0.70691708      -0.05172348      -0.76626680
O        4.13002000       1.47558000       4.40555000      -0.15104882      -0.87918221       0.15909008
O        2.07896000       3.10700000       3.06708000      -0.57445614      -0.74077526       0.60054861
O        2.32601000       0.12750000       5.88475000      -0.97871457      -0.52883997      -0.15747124
O        0.13267000       1.68451000       4.48403000      -0.71000491      -1.00625738      -0.15772258
O        0.11121000       4.14325000       4.58199000      -0.40891577       2.46408200      -1.38255727
O        2.17578000       3.11581000       5.84504000      -0.91672192      -1.59010953       0.78709077
Zn       1.09392000       0.11079000       1.49226000       0.07698135      -0.79979316      -0.15167645
Zn       3.23048000       2.79092000       7.54954000       0.37393579       0.88742727      -0.75496397
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.18646243 magmom=11.9976975 free_energy=-97.18646243 stress="0.00470248719285269 0.013040615771541786 0.00048144638361708397 0.013040615771541786 -0.004192773576140302 0.014507659753762898 0.00048144638361708397 0.014507659753762898 0.00789205676568065" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.07199000      -1.46224000       4.53486000       0.70250107      -0.25248869      -0.40072364
Cr       2.11054000       1.44000000       4.47536000      -0.25828739       1.49607521      -0.08329510
Cr       0.10935000       3.04012000       3.01449000      -1.78892298       0.33333785      -2.21853418
Cr       4.22718000      -0.07382000       3.02147000       0.13116842       1.11191531      -2.60924720
O        2.10624000      -0.00574000       3.12130000       0.68888873      -0.32858404      -0.00472334
O        4.05959000      -1.28056000       4.43352000       0.86701536      -1.39471347       1.14875750
O        3.98782000       1.29184000       4.32846000       2.34644174       1.33608110       1.38696187
O        2.07761000       3.07605000       3.07461000      -0.18894992      -0.35730176       0.70891487
O        2.30018000      -0.00397000       5.85785000      -1.05095048       0.49785591       0.72113620
O        0.16771000       1.66873000       4.28399000      -0.61567258      -1.29436008       2.31655175
O        0.09010000       4.31418000       4.51084000       0.45955569      -0.22236852       0.15870733
O        2.11426000       3.08546000       5.83195000      -0.93325426      -1.42276058       0.40465654
Zn       1.02498000       0.18586000       1.55299000      -0.10056154      -1.03504965      -0.89062378
Zn       3.19683000       2.81629000       7.52156000      -0.25897185       1.53236142      -0.63853881
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.25799065 magmom=11.9986586 free_energy=-97.25799065 stress="-0.022559295486381872 0.016723719652469417 -0.004518907132963203 0.016723719652469417 0.01873768116464579 -0.009861325652168698 -0.004518907132963203 -0.009861325652168698 0.03977003340504618" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.11666000      -1.41061000       4.53247000       0.13660967      -2.03870974      -0.72209958
Cr       2.15301000       1.37319000       4.42577000      -0.39495091       1.21943546       1.05501750
Cr       0.05013000       3.02534000       3.06368000      -1.23066419      -0.88788575      -1.40622018
Cr       0.11326000       2.99243000       5.93688000      -3.46344008      -0.60336801       0.79726563
O        2.31304000      -0.04223000       3.06531000      -0.60915340       0.15280209      -0.09966728
O        4.05870000      -1.35672000       4.48705000       0.43901843       1.10028752       0.38484731
O        4.19883000       1.28417000       4.48588000      -0.06951531       0.73580242       0.12606587
O        1.98582000       2.96874000       3.25541000       1.04634067       0.12919882      -1.45100835
O        2.11220000      -0.03405000       5.88318000       1.05444161       0.50897316       0.22080949
O        0.11621000       1.50650000       4.44393000      -0.04678462       0.86851967       0.01168184
O        0.17876000       4.43620000       4.41955000      -0.71246010      -0.75966121       0.83963362
O        1.90078000       2.78842000       5.86048000       3.44209969       0.97078597       0.19035261
Zn       0.95641000       0.19588000       1.57109000       0.96236070      -1.93943203      -0.28280548
Zn       3.15275000       2.92112000       7.45843000      -0.55390217       0.54325163       0.33612701
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.18605799 magmom=11.9985106 free_energy=-97.18605799 stress="0.030251505134183523 0.0007738545637876781 -0.009542949092819518 0.0007738545637876781 0.008474227924522215 -0.01290817038615472 -0.009542949092819518 -0.01290817038615472 0.01071140918373336" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.16801000      -1.47660000       4.48401000      -0.36713613      -1.30554152      -0.08146134
Cr       2.16718000       1.39641000       4.43988000       0.05894550       0.54115132       0.93616698
Cr       4.17853000      -0.01845000       6.02600000       1.36842925       0.69739090       1.44195274
Cr       0.08797000       3.02320000       5.90601000       0.53394488      -0.74925795       2.42099970
O        2.39694000      -0.04749000       3.08565000      -1.47508250       0.27431799      -0.03089881
O        4.12402000      -1.24775000       4.60304000       0.33436825      -1.42956951      -1.31017058
O        0.12003000       4.36358000       1.65492000      -1.50762806      -0.42199531      -1.45018388
O        2.02928000       2.89017000       3.19756000       0.19678670       0.76120534      -0.76693811
O        2.14901000       0.00612000       5.87845000       0.52115373      -0.62583051      -0.15893186
O        0.09948000       1.54467000       4.62113000       0.20970836       0.25164938      -1.31086053
O        0.20024000       4.31906000       4.48792000      -0.56167487       0.71522385      -0.02508132
O        2.09681000       2.71124000       5.87738000      -0.71053738       1.97145198      -0.79831296
Zn       0.93763000       0.11421000       1.56816000       0.83286102      -0.23121230      -0.20063508
Zn       3.08340000       3.05125000       7.41859000       0.56586124      -0.44898366       1.33435508
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.59749756 magmom=12.0002351 free_energy=-97.59749756 stress="0.03159373928744823 0.0002633802693920823 -0.0020300340909830358 0.0002633802693920823 -0.007223634148537939 0.009759003899453231 -0.0020300340909830358 0.009759003899453231 -0.007133925530814987" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.19845000       4.37459000       4.41050000      -0.46750746       2.40024108      -0.20958410
Cr       2.17656000       1.46838000       4.50991000      -0.11589361      -0.47349808      -0.86980681
Cr       4.15783000      -0.02876000       6.04583000       2.67377547       0.29137951       0.18299493
Cr       0.04487000       3.00951000       6.01514000       0.19520531       0.01507821       0.39198592
O        2.25365000      -0.00640000       3.17518000      -0.00521398      -0.33884612      -0.77412325
O        4.21675000      -1.32047000       4.51830000      -0.15087189      -0.74212910      -0.33058113
O        4.18437000       1.31872000       4.56680000       0.05328865       0.31551005      -0.46963570
O        2.08754000       2.94270000       3.04770000      -0.77052644      -0.14194538       1.03087366
O        2.30628000      -0.06200000       5.79786000      -2.13102470      -0.08612620       0.85227861
O        0.16548000       1.70512000       4.55914000      -0.52235393      -1.35329211      -0.28546869
O        0.13871000       4.26028000       4.57346000       0.00803319       1.30651368      -1.01046148
O        2.23074000       3.00926000       5.70897000      -0.94610501      -0.70309722       1.65355654
Zn       0.97078000      -0.00145000       1.55401000       0.81930556      -0.03374348      -0.10658823
Zn       3.03800000       3.16863000       7.44379000       1.35988885      -0.45604484      -0.05544027
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.10949061 magmom=11.9972875 free_energy=-97.10949061 stress="0.018840755412426004 -0.006055082900383314 -0.0038067130807055653 -0.006055082900383314 0.002265140623627305 0.004759162030583539 -0.0038067130807055653 0.004759162030583539 0.007171137720298959" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.19383000       4.38741000       4.33228000      -0.86046156       2.64805499       2.48893703
Cr       2.15801000       1.50520000       4.54240000      -1.64825166      -1.11772731      -0.15681161
Cr       0.01616000       2.98959000       3.08316000      -1.43631539       0.09132574      -1.51963288
Cr       0.01189000       2.99052000       0.12133000       0.53577146      -0.16932344      -3.86278726
O        2.14871000      -0.01604000       3.17064000       0.92925108      -0.03648142      -0.59689993
O        4.22893000      -1.50362000       4.34423000      -0.65526183       0.75990103       0.99574886
O        4.02257000       1.29067000       4.43364000       2.10469546       1.02800539       1.79515604
O        1.99958000       2.97139000       3.09259000       0.31555169      -0.74876512      -0.69006520
O        2.22379000      -0.12095000       5.82726000       0.44644559       0.54213571       0.16272157
O        0.17057000       1.67851000       4.45259000      -0.38366247      -0.36308478       1.33284871
O        0.10209000       4.36460000       4.48791000       0.03465187      -0.05990536       0.11896708
O        2.12328000       3.12138000       5.78697000      -0.76781050      -1.56999867       0.68721065
Zn       1.04882000      -0.11692000       1.53074000       0.42875525       0.07639499      -0.57397582
Zn       3.06464000       3.25825000       7.48046000       0.95664099      -1.08053175      -0.18141723
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.22528974 magmom=11.9995581 free_energy=-97.22528974 stress="-0.03329974395292337 -0.01869443786730857 0.0014476857107313498 -0.01869443786730857 0.026754455865543987 0.006511758837668343 0.0014476857107313498 0.006511758837668343 0.03119300255738696" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.12977000      -1.42893000       4.37757000      -0.86939892      -2.26988568       1.59505668
Cr       2.06832000       1.46795000       4.55615000       1.36579567       0.29791632       0.03468109
Cr       0.03743000       3.01686000       3.04440000      -1.36044827      -0.71709154      -1.14415828
Cr       0.00511000       2.97872000       0.02451000      -0.86470011       0.87426032       0.02115624
O        2.25264000      -0.02194000       3.09825000      -0.46506441       0.86572300      -0.15500041
O        4.07348000      -1.48081000       4.34672000       0.69975123       0.25091197       1.10951207
O        4.15686000       1.34197000       4.57212000      -0.87385914      -0.70961706      -0.53753447
O        1.94626000       2.90835000       3.14155000       1.28688554       0.71952504       0.03940744
O        2.23551000      -0.06344000       5.84993000       0.13755229       0.08623183      -0.21707643
O        0.13408000       1.64802000       4.54625000      -0.22956868       0.54394395      -0.50765996
O        0.10610000       4.41068000       4.38851000      -0.01823704       0.23124471       1.08176021
O        1.85682000       2.86623000       6.02061000       2.44223230       0.76215696      -1.00837300
Zn       1.14859000      -0.22025000       1.47910000      -0.42027138       1.43696910      -0.21211410
Zn       3.13867000       3.27992000       7.50388000      -0.83066906      -2.37228893      -0.09965708
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.91521212 magmom=11.9990459 free_energy=-96.91521212 stress="-0.013711702707926569 -0.0053472819093578925 0.0020791326791029406 -0.0053472819093578925 0.0019145374487291983 -0.009026578188850826 0.0020791326791029406 -0.009026578188850826 0.0058333275549441845" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.02975000      -1.36774000       4.50921000       1.73423993      -2.69298386      -1.19340189
Cr       2.04794000       1.45942000       4.56115000       1.47590042       1.80749942      -1.12806168
Cr       4.23198000       0.01095000       5.95331000       1.52651069      -0.91859883       1.27534096
Cr       4.21381000       0.01618000       8.92215000       0.35096989       0.43906702       2.64197963
O        2.28783000       0.07654000       3.08142000      -1.59636795      -0.44369788       0.10255071
O        3.99893000      -1.34301000       4.53781000       0.97550541      -0.52141139      -0.56262828
O        4.15556000       1.28028000       4.60016000      -0.06090196       1.60503043      -1.97769176
O        2.05897000       2.98403000       3.23183000      -0.51808706       0.53686196      -0.34707069
O        2.28293000       0.01591000       5.82133000      -1.32782275      -0.25337624       1.25758433
O        0.08844000       1.72725000       4.54039000      -0.44219685      -1.18408684      -1.12122292
O        0.12556000       4.42085000       4.46029000      -1.00926740       0.23964536       0.34875280
O        1.92865000       2.74374000       6.01493000       0.48761742       1.87186628      -0.23809888
Zn       1.22418000      -0.25392000       1.41672000      -1.05274196       0.93702863       0.80804315
Zn       3.17903000       3.17782000       7.52557000      -0.54335786      -1.42284405       0.13392451
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.11802345 magmom=12.0008327 free_energy=-97.11802345 stress="0.047057298559477274 -0.0006813296772829804 0.010333301556811732 -0.0006813296772829804 -0.008197016389767556 -0.02120408496101805 0.010333301556811732 -0.02120408496101805 -0.01885530368987394" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.01785000       4.53629000       4.59273000       1.63068158       1.06569228      -0.24564079
Cr       2.11386000       1.56787000       4.50837000      -0.69941719      -0.01838347      -0.36861565
Cr       0.01171000       2.97196000       2.91805000      -0.09475559       2.19153952       1.62400558
Cr       4.16974000       0.07010000       2.96581000      -0.22515563      -2.35295869       0.39290751
O        2.09221000       0.08476000       3.15677000       0.69205161      -0.64034071      -0.03934853
O        4.08785000      -1.27475000       4.61049000      -0.05970316      -1.35411232      -2.43024812
O        4.08968000       1.39344000       4.32657000       0.45600478       0.27542375       1.75841278
O        2.05620000       3.16676000       3.27725000      -0.56062545      -1.32227824      -1.77440904
O        2.18654000       0.07107000       5.87291000       1.02491605       0.28057062      -1.25247005
O        0.01582000       1.69476000       4.36924000       0.58522327      -0.05667745       1.48003979
O        0.03495000       4.41698000       4.62997000       0.42661207      -0.28273772      -1.36658273
O        2.13583000       2.97324000       5.87397000      -1.51682223       0.61301926       0.35721037
Zn       1.24518000      -0.23288000       1.39836000      -1.36226690       0.78598902       1.83986254
Zn       3.19037000       2.97747000       7.55881000      -0.29674320       0.81525415       0.02487635
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.12140602 magmom=11.9988994 free_energy=-97.12140602 stress="0.025356798921279077 0.004696308179957684 0.0006376977336555079 0.004696308179957684 0.001321163573678331 0.02998895454235803 0.0006376977336555079 0.02998895454235803 0.006268182714453451" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.10396000      -1.47869000       4.60513000       0.05520901       2.45649222      -2.47070855
Cr       2.14383000       1.67757000       4.43749000      -1.57624544      -1.29817159       0.61442490
Cr       0.02432000       3.01338000       2.95806000      -1.38349442       0.37879668      -0.40605684
Cr       4.11665000       0.01218000       3.03247000       0.85406551      -0.40901257      -1.61261429
O        2.05913000      -0.00931000       3.24217000       0.84939959       0.67954136      -1.17828249
O        4.16030000      -1.34208000       4.36825000      -0.16879964      -0.34645833       1.61420239
O        4.07018000       1.50195000       4.31690000       0.56636940      -0.70588365       1.07473053
O        1.92640000       3.14150000       3.08675000       1.22845314      -0.36046803       0.12201445
O        2.26506000       0.15030000       5.73910000      -0.19515070      -0.43903983       1.50537146
O        0.06901000       1.70005000       4.42060000       0.03528388      -0.34547178       0.60957239
O        0.04967000       4.30762000       4.58157000       0.25789566       0.30517678      -1.05095076
O        2.04654000       3.18778000       5.83530000      -0.26771799      -2.72488576       1.98377703
Zn       1.20440000      -0.16559000       1.45939000      -0.03766433       1.20133618      -0.08257763
Zn       3.18395000       2.82445000       7.58927000      -0.21760368       1.60804832      -0.72290257
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.10939888 magmom=11.9989666 free_energy=-97.10939888 stress="-0.024658716371902263 0.001743970698189831 0.0036118153547332055 0.001743970698189831 0.02911859582416396 -0.004295819830752083 0.0036118153547332055 -0.004295819830752083 0.016169512932390932" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.18169000      -1.37866000       4.51002000      -1.57871883      -1.98180552       0.41225038
Cr       2.09289000       1.69195000       4.42250000       0.57096893      -1.70397457       1.60733370
Cr       4.21488000       0.06330000       5.97707000       0.77095101      -1.27484573      -1.27983729
Cr       4.13309000      -0.07027000       3.00762000       2.66087451       1.62209106      -0.49273345
O        2.21976000       0.02393000       3.14734000      -0.86039152       0.53636889      -0.21665607
O        4.14270000      -1.40135000       4.40733000      -0.18673795       0.00136901       1.11721813
O        4.10112000       1.43454000       4.51417000       0.18463428       0.01040956      -0.69124553
O        1.94768000       3.01450000       2.98411000       0.42891864       0.71352458       1.52295433
O        2.31429000       0.12642000       5.80029000      -1.67616681      -0.44793126       0.50424304
O        0.14188000       1.68846000       4.55103000      -1.03627876      -1.04764860      -1.20753157
O        0.15507000       4.26185000       4.38691000      -0.25246578       1.94084225       1.92678768
O        1.89458000       2.98236000       5.99473000       1.11944276       0.69774549      -1.34519170
Zn       1.15648000      -0.04832000       1.51571000      -0.53701410       0.10361405      -0.66079426
Zn       3.17033000       2.76802000       7.57599000       0.39198360       0.83024080      -1.19679739
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.42105309 magmom=12.0025345 free_energy=-97.42105309 stress="-0.018356324732359996 0.016155396860725434 -0.001710575915551395 0.016155396860725434 0.02356281084113545 -0.01669042226858089 -0.001710575915551395 -0.01669042226858089 0.021290742579284056" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.15935000      -1.37325000       4.43370000      -0.83521258      -1.17777569       0.69488970
Cr       2.06459000       1.58755000       4.50177000       1.14648459      -2.30282698      -0.30847511
Cr       4.19347000       0.05579000       5.95925000       0.59535651      -1.02079721       1.90257762
Cr       0.05240000       2.93076000       5.93995000      -1.28821343       1.14519536       1.14168665
O        2.31351000       0.13587000       3.06861000      -0.45291566      -0.64600088       0.55600426
O        4.06623000      -1.38990000       4.63825000       1.02068941       0.37263111      -1.34420673
O        4.13772000       1.32774000       4.57764000       0.09762727       1.14302182      -1.36823651
O        2.03757000       3.00881000       3.19972000      -0.12047185       0.61946646      -1.17777843
O        2.15085000      -0.00981000       5.91399000       0.65012823       0.57231784      -0.95153214
O        0.07166000       1.56870000       4.49540000      -0.18340079       0.56110887      -0.17891752
O        0.23332000       4.44224000       4.45444000      -0.74034232      -1.52065790       0.19496082
O        1.94174000       2.87493000       5.88607000       1.31990622       1.31716323       0.65781674
Zn       1.08265000       0.07362000       1.53917000      -0.51692966      -0.67755460       0.03249014
Zn       3.16631000       2.77020000       7.50610000      -0.69270595       1.61470856       0.14872051
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.39552948 magmom=12.0001858 free_energy=-97.39552948 stress="0.04397403300319086 0.010210227017188543 -0.0058011637851506466 0.010210227017188543 -6.478343189664899e-06 -0.01305489616965955 -0.0058011637851506466 -0.01305489616965955 0.005468664063781601" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.09413000      -1.43795000       4.40492000       1.57697441      -0.40754908       1.34016472
Cr       2.10568000       1.38368000       4.56559000       0.42323666       2.63899148      -1.56248875
Cr       4.21359000      -0.00067000       6.02101000       0.45427358       0.52252755       0.26188179
Cr       0.15775000       3.00615000       5.94382000      -1.80661250      -0.42854638       1.87045885
O        2.32004000       0.09432000       3.13798000      -0.65164088      -0.87068373      -0.98577475
O        4.11939000      -1.26392000       4.60174000       0.33836308      -0.64808848      -1.56139531
O        4.16759000       1.35605000       4.45070000       0.21845586       0.22033999       0.81765928
O        2.05916000       3.05252000       3.25837000      -0.40267126      -1.38748830      -1.99214163
O        2.12107000      -0.04777000       5.84050000       0.56129767       0.23711883       1.02224191
O        0.02176000       1.58996000       4.42193000       0.85267949       0.11655015       0.91241254
O        0.18129000       4.34620000       4.58359000      -1.07447589       0.38618028      -1.30409375
O        2.15347000       2.96755000       5.80048000      -0.92269454      -0.07747137       0.20932493
Zn       0.98493000       0.15668000       1.55776000       0.31619448      -1.14284316      -0.09109492
Zn       3.13667000       2.85228000       7.44144000       0.11661984       0.84096222       1.06284508
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.25329791 magmom=11.9989997 free_energy=-97.25329791 stress="0.04402863889299364 0.010002077269108034 -0.0027729597113841497 0.010002077269108034 -0.00798100038659608 0.03345438069320753 -0.0027729597113841497 0.03345438069320753 -0.004826582481361346" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.11119000       4.45390000       4.43664000       0.51511667       0.42904455      -0.73791461
Cr       2.17966000       1.32353000       4.52341000      -0.58525858       2.66504380      -1.17981349
Cr       0.02067000       2.95053000       3.08867000      -0.49144311       0.14376489      -2.15093013
Cr       0.14459000       3.07545000       6.04437000      -1.05846766      -0.15548896      -1.99978163
O        2.21562000      -0.10325000       3.12980000      -0.00845157       0.87860643      -0.32275182
O        4.20338000      -1.21633000       4.34584000      -0.74595883      -1.65266750       2.37815725
O        4.19446000       1.40022000       4.45669000      -0.19720481       0.06337099       0.87423608
O        1.97962000       2.91687000       3.02154000       0.59771781       0.18318839       1.15339045
O        2.25026000      -0.03448000       5.86611000      -0.37137989      -0.70621876       0.43302909
O        0.16522000       1.67198000       4.52078000      -0.16689359      -1.43031869       0.45756033
O        0.00701000       4.25233000       4.49155000       1.04750237       1.73414530       0.12519485
O        2.15844000       3.04683000       5.73776000      -0.40998556      -1.03073422       0.72834080
Zn       0.90448000       0.17492000       1.57279000       1.16121558      -1.36376712      -0.17909461
Zn       3.11056000       2.98526000       7.42988000       0.71349115       0.24203090       0.42037744
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.18553303 magmom=11.9997497 free_energy=-97.18553303 stress="-0.009083186629407594 0.0024540635151926943 0.001404706853652773 0.0024540635151926943 0.03553358114261656 0.004162557775103443 0.001404706853652773 0.004162557775103443 0.04445693877023025" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.16672000       4.37887000       4.43792000      -1.20044250       1.58204104      -0.08569829
Cr       2.21747000       1.42430000       4.41818000      -1.35741543      -0.83375808       1.69296680
Cr       0.03788000       2.91395000       3.05573000      -1.00832224       0.39011671      -0.06367011
Cr       0.05986000       3.10826000       0.06714000      -0.44304203      -1.38777846      -1.89055899
O        2.13740000      -0.14108000       3.11934000       1.24878003       0.97350540       0.00818438
O        4.11605000      -1.34481000       4.43971000       0.20763644       0.45319700       0.31723115
O        4.15632000       1.37552000       4.59215000       0.53120997      -0.33058643      -0.73238302
O        1.97659000       2.81341000       3.01057000       1.10970681       0.85607437       0.63649063
O        2.34301000      -0.12498000       5.90766000      -1.28461351       0.13988199      -0.46782895
O        0.28506000       1.57127000       4.65904000      -1.80372060       0.36387585      -1.01490428
O        0.06640000       4.39789000       4.37699000       0.73230977      -0.72047342       1.34140674
O        2.01289000       2.95607000       5.76704000       0.85442144       0.23149577       0.88150017
Zn       0.89095000       0.11163000       1.57767000       1.71265095      -1.25483716      -0.41323109
Zn       3.12320000       3.13651000       7.44550000       0.70084090      -0.46275458      -0.20950516
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.07073469 magmom=11.9995116 free_energy=-97.07073469 stress="-0.029397151193282473 -0.011569015624971975 -0.0044207353846315725 -0.011569015624971975 0.0021855852373201725 -0.019328564015955466 -0.0044207353846315725 -0.019328564015955466 0.026635770355138116" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.15960000       4.40493000       4.43892000       0.05323476       0.68870593       1.48278249
Cr       2.16975000       1.49513000       4.41827000      -0.41454664      -1.61958068       3.14709555
Cr       4.22736000      -0.09077000       6.00777000       0.21188042       0.63213891       1.04284029
Cr       4.19607000       0.06215000       8.95341000       2.01176910      -0.87756113       0.67265015
O        2.28761000       0.02123000       3.14974000      -1.22723927      -0.64724366      -1.02364431
O        4.05570000      -1.43140000       4.64275000       1.75034045      -0.60015640      -1.35265704
O        4.14192000       1.23419000       4.58510000       0.36399974       1.26005528      -0.76922248
O        2.12748000       2.90197000       3.18049000      -0.49967782       0.74553098      -1.73663526
O        2.24082000      -0.18803000       5.83629000      -0.40855684       1.22558950       0.88224288
O        0.15112000       1.58806000       4.59174000       0.82021152       1.70348040      -0.64148860
O        0.29195000       4.37788000       4.49569000      -2.76692010      -0.38249657      -0.42889769
O        1.95490000       2.88812000       5.93339000       0.75465647       0.44990020      -0.56462330
Zn       0.97126000      -0.03196000       1.55983000       0.62374484      -0.10407601      -0.50819336
Zn       3.17018000       3.27446000       7.45174000      -1.27289664      -2.47428675      -0.20224931
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.95594844 magmom=11.9986102 free_energy=-96.95594844 stress="0.03368147026328148 -0.007635488142307064 -0.003428656696573861 -0.007635488142307064 -0.0036849502441572515 -0.011611930206989574 -0.003428656696573861 -0.011611930206989574 -0.007844962276208994" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.13383000       4.48002000       4.51770000       0.35849423      -0.43156070      -0.10115998
Cr       2.10284000       1.48578000       4.56899000       1.27686334       0.48522015      -1.46501328
Cr       4.18069000      -0.04581000       5.98241000       1.42752439       1.81581326      -1.82906640
Cr       4.20179000      -0.02977000       8.89251000       0.76037602       0.56073699       3.42939114
O        2.27873000       0.08265000       3.09761000      -1.00962907      -1.08303305       0.62687523
O        4.22632000      -1.52344000       4.63826000      -1.25113875       1.02103303      -0.80379856
O        4.14568000       1.23510000       4.44844000      -0.46396015       0.38595668       0.60600325
O        2.16424000       3.09481000       3.16459000      -0.89390314      -0.88679055      -0.11875663
O        2.11358000      -0.05284000       5.85853000       0.91643506       0.24588196      -0.11367274
O        0.12465000       1.82527000       4.40625000       0.04148271      -3.61322839       1.20756207
O        0.13988000       4.26138000       4.54820000      -0.37863753       2.03618407      -1.39258081
O        2.01637000       2.92380000       5.95220000      -0.07685513       0.43111243      -0.94539243
Zn       1.08585000      -0.18476000       1.51884000      -0.50661440       0.57393689       0.33982759
Zn       3.17214000       3.30107000       7.45250000      -0.20043757      -1.54126277       0.55978154
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.36132484 magmom=11.9979227 free_energy=-97.36132484 stress="0.02999519168866904 -0.015533428191938826 -0.00032514941438845893 -0.015533428191938826 0.0041621037240390625 0.009640868390831534 -0.00032514941438845893 0.009640868390831534 0.013324227824108817" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.12699000      -1.47040000       4.57239000      -0.89357838       0.03131595      -1.91890878
Cr       2.10339000       1.49983000       4.61687000      -0.15401240       0.78960432      -3.62405709
Cr       4.22446000       0.06461000       5.90527000       1.13227076      -0.86346073       1.94391878
Cr       0.00913000       2.93144000       5.98968000      -1.34283316       0.61221333      -1.11364563
O        2.14196000      -0.06982000       3.19324000       0.83071799       0.54199169      -0.21952051
O        4.15805000      -1.39184000       4.48818000       0.01966546      -0.07267798       0.03290773
O        4.06831000       1.29554000       4.41373000       0.70346800       0.71707342       0.04558861
O        2.00014000       3.12875000       3.15062000       0.02722922      -0.59786130      -0.24405037
O        2.20625000       0.09335000       5.85640000      -0.05573359      -1.53817610       1.07982679
O        0.16067000       1.63299000       4.41162000      -0.32325717       1.10529013       0.53107461
O        4.15922000       1.39083000       7.41630000       1.10975702      -0.16316119       0.77563749
O        2.03330000       3.03730000       5.78291000      -0.35337602      -0.09306018       1.89931473
Zn       1.16478000      -0.28608000       1.49537000      -0.34566742       1.38731041       0.43796958
Zn       3.15353000       3.23114000       7.47857000      -0.35465031      -1.85640176       0.37394405
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.26561973 magmom=12.0006292 free_energy=-97.26561973 stress="-0.027878315155851763 -0.004491508312240129 0.00015202677834506072 -0.004491508312240129 0.010700519535380305 0.016554989035326213 0.00015202677834506072 0.016554989035326213 0.011964632551202935" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.07608000      -1.44787000       4.52706000      -0.22880116      -0.28607196       0.77966477
Cr       2.09996000       1.54924000       4.47916000      -0.20727975      -0.40937196       0.67828249
Cr       0.06745000       3.12940000       2.93204000      -3.17579787      -1.50552721       0.63698191
Cr       4.22060000      -0.04140000       3.02573000      -0.57560199       1.37059211      -1.98433314
O        2.17673000      -0.08774000       3.23618000      -0.14922976       1.74476937      -1.76967281
O        4.04201000      -1.25466000       4.40361000       1.20901077      -1.78073267       1.83420736
O        4.07911000       1.40538000       4.42270000       0.22513237      -0.02033155       0.10273182
O        1.88854000       3.06280000       3.13833000       2.83545454      -0.06843305      -0.14537757
O        2.32452000       0.01350000       5.91391000      -0.97142772       0.35533960      -0.47191884
O        0.16395000       1.61637000       4.55254000      -0.87647860       0.44833154      -0.55776686
O        4.20573000       1.44859000       7.40936000       0.98830611      -0.50556939       0.79824037
O        1.94663000       3.10340000       5.85884000       0.53625972      -0.71803187       0.30719821
Zn       1.22085000      -0.30774000       1.49719000       0.16775193       1.51883932       0.03296934
Zn       3.12200000       3.07586000       7.52167000       0.22270141      -0.14380228      -0.24120706
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.96781205 magmom=11.9989138 free_energy=-96.96781205 stress="-0.014240455723668992 -0.0028132522166934367 0.005151874938655952 -0.0028132522166934367 0.020887886856874552 -0.020810024760785726 0.005151874938655952 -0.020810024760785726 0.005776725368379561" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.04375000      -1.43174000       4.50630000       3.80312933      -0.34785801       0.71673042
Cr       2.07681000       1.58354000       4.36056000       0.10696723      -0.42161386       3.57990177
Cr       0.00433000       3.10168000       3.00522000      -0.25337125      -1.61756371      -1.03652229
Cr       4.16327000       0.04580000       2.97319000       1.56773379      -0.47467550       2.13555565
O        2.23009000       0.19110000       3.04840000      -0.53096316      -1.30862003       0.76336134
O        4.09503000      -1.32883000       4.58302000      -0.04889454       0.47775326      -0.70482303
O        4.10250000       1.44515000       4.47743000      -0.04652346      -0.39441991       0.17838354
O        2.12022000       3.00386000       3.15091000      -1.53334501       1.54380040      -0.01192771
O        2.28821000      -0.03081000       5.85052000      -0.79643695       1.10610162      -0.21635805
O        0.05944000       1.74950000       4.58263000      -0.03276762      -1.17979958      -1.62221042
O        0.20099000       4.37898000       4.53097000      -2.57303423       0.97903773      -0.56648384
O        1.90339000       3.03589000       5.97483000       0.86533104       0.06698644      -1.21777377
Zn       1.28051000      -0.24417000       1.49844000      -1.33924350       0.94201932      -0.83075322
Zn       3.10132000       2.89075000       7.55084000       0.81141833       0.62885182      -1.16708040
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.13961859 magmom=11.9990026 free_energy=-97.13961859 stress="0.027864269351096004 0.01064326971110425 0.0008494740045079554 0.01064326971110425 -0.007645440291023376 -0.013013280333343884 0.0008494740045079554 -0.013013280333343884 -0.011495363046056502" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.19533000      -1.43810000       4.53525000      -1.20622349      -0.30585175      -0.51461550
Cr       2.05681000       1.60421000       4.43121000      -0.05687021       0.37788145       0.58393849
Cr       4.13553000      -0.01209000       6.01662000       1.31686011       2.45060746      -0.23618438
Cr       4.19731000       0.09947000       3.01479000       0.99107468      -1.05912901       0.10782089
O        2.24727000       0.25997000       3.05204000      -0.14491757      -1.54852104       0.24379825
O        4.14099000      -1.30345000       4.63266000       0.25108947      -0.57890760      -1.76368281
O        4.09189000       1.36855000       4.56081000       0.65292564       0.94605015      -0.56000476
O        2.09112000       3.16227000       3.21615000      -0.64429625      -0.88398394      -1.34838187
O        2.13927000       0.10647000       5.71739000       0.03938322      -0.31047353       1.46408449
O        4.21195000      -1.26206000       7.38228000       0.40031050      -1.22876055       2.01094913
O        0.12518000       4.40703000       4.55741000       0.71969088      -0.76284043      -0.50710934
O        1.98440000       2.99353000       5.83491000       0.07851937       0.55502476       0.76504113
Zn       1.27288000      -0.12327000       1.46016000      -1.51948868       0.14053260      -0.05597451
Zn       3.11434000       2.73836000       7.52594000      -0.87805768       2.20837144      -0.18967921
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.93932189 magmom=11.9984596 free_energy=-96.93932189 stress="0.03514776878461863 0.007096615724128285 0.008377489701040582 0.007096615724128285 0.010834118120717993 0.010416555773774028 0.008377489701040582 0.010416555773774028 -0.0011771807337060353" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.30194000      -1.47205000       4.52740000      -3.37414838       0.69544496      -1.92413922
Cr       2.03528000       1.62968000       4.54167000       0.35779963      -1.24498122      -2.64848282
Cr       4.10361000      -0.02978000       6.01309000       1.88833747       1.15556422       0.44339350
Cr       0.05472000       3.09426000       0.07196000      -0.86841449      -0.39396706      -1.45531380
O        2.27897000       0.04241000       3.17984000      -0.21245592       0.46915732      -0.30011650
O        4.19554000      -1.28619000       4.41747000       0.68780129      -0.72151096       1.25071806
O        4.16109000       1.40812000       4.53444000      -0.44332412       0.52902666       0.12662307
O        1.88876000       3.18312000       3.11357000       1.03441049      -1.64941898      -0.19958928
O        2.05816000       0.17781000       5.79344000       1.58805604      -1.35524276       0.09097599
O        0.00646000       1.58403000       4.44954000       0.28038274       0.48659064       0.39932311
O        0.11433000       4.26764000       4.49838000      -0.13132998       0.82141191       0.19886013
O        2.06883000       3.07198000       5.78861000       0.00716238      -0.04096589       1.72922815
Zn       1.17974000       0.01233000       1.42285000      -0.85822695      -0.36690838       1.82631453
Zn       3.09290000       2.69461000       7.48445000       0.04394981       1.61579953       0.46220509
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.0714589 magmom=12.0030477 free_energy=-97.0714589 stress="-0.009603122770770118 0.014314524218028086 -0.0036234456080761206 0.014314524218028086 0.017279261968119717 0.026938961410165153 -0.0036234456080761206 0.026938961410165153 0.008867103311560194" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.22416000      -1.49268000       4.41760000      -0.67618533      -0.93646146       1.38284896
Cr       2.03978000       1.57499000       4.52524000       2.02819410      -1.63985126      -0.14363933
Cr       4.19295000       0.02719000       6.02811000       0.44205235      -1.15980385      -0.98861061
Cr       0.10528000       3.06696000       6.05370000      -1.06841749      -0.47010312      -0.17209589
O        2.30189000      -0.08056000       3.24100000      -0.52140861       2.08986931      -1.94183371
O        0.02403000       1.66988000       1.40243000      -1.38454216       0.79160191       1.29454184
O        4.13913000       1.48339000       4.48997000      -0.18330116      -0.42451818       0.38086717
O        1.87240000       2.89274000       3.01853000       1.62043134       0.67065486       1.18690125
O        2.28817000       0.02289000       5.86881000      -1.12353374       0.01465507      -0.18789094
O        0.14688000       1.54767000       4.61659000      -1.05847287       0.59409767      -0.49867600
O        0.13575000       4.21260000       4.49331000       0.03411158       2.26700249       0.27270433
O        2.08712000       3.14490000       5.93213000      -0.42666935      -0.72945788      -1.70021468
Zn       1.03898000       0.13053000       1.46773000       1.03980081      -1.66531920       0.31080683
Zn       3.06741000       2.74803000       7.46884000       1.27794052       0.59763364       0.80429078
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.17096114 magmom=11.9995765 free_energy=-97.17096114 stress="-0.019636607164003377 0.010924320891201461 0.0032842678089838725 0.010924320891201461 0.0170349632529103 -0.009122647878048477 0.0032842678089838725 -0.009122647878048477 0.023476989173152715" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.10360000       4.47014000       4.36441000       1.55606997       0.88222305       1.44526637
Cr       2.13802000       1.41979000       4.49502000      -0.25586128      -0.12299868       1.46992218
Cr       0.07191000       3.03650000       3.01351000      -0.86250763      -0.39979194       0.84803447
Cr       0.08140000       3.02632000       6.01931000      -1.11722388       0.86911941       0.01994133
O        2.25201000       0.08263000       3.05781000      -0.07093392      -1.21142710       0.19405866
O        4.09288000      -1.23237000       4.59194000       0.93532687      -1.32008478      -1.60522992
O        4.08982000       1.42370000       4.51638000       1.47841419      -0.02211035       0.13621303
O        2.09095000       2.74858000       3.15410000      -0.59326971       2.64273664      -0.96801898
O        2.38209000      -0.12376000       5.84897000      -2.01163208       1.03019517       0.37471147
O        0.17077000       1.66130000       4.66191000      -0.81409116      -0.78998039      -1.32007622
O        0.17661000       4.45186000       4.51213000      -0.22052977      -1.17475466      -0.44857129
O        2.01261000       3.05623000       5.79465000       0.99349118      -0.56511320       0.68216271
Zn       0.94376000       0.16683000       1.53792000       0.73629829      -1.00290854      -0.43541396
Zn       3.09700000       2.84182000       7.48552000       0.24644893       1.18489537      -0.39299987
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.61524495 magmom=11.9974914 free_energy=-97.61524495 stress="0.029944559299613517 0.0038318272656697105 -0.0020863889390240194 0.0038318272656697105 0.012886833574996577 -0.01208613203351519 -0.0020863889390240194 -0.01208613203351519 0.01775095110038445" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.09074000       4.48741000       4.42347000       1.37278300       0.34456864       1.27307049
Cr       2.21284000       1.31005000       4.52363000      -1.53801786       3.28535656      -0.26770717
Cr       0.11059000       3.00801000       3.02821000      -1.18238475      -0.48890332      -0.13466546
Cr       0.01281000       3.02011000       5.97878000       0.73502265      -0.17276903      -0.67691493
O        2.23642000       0.05840000       3.00676000       0.19706306      -0.65223309       0.86615891
O        4.06493000      -1.27286000       4.50577000       0.76023846      -0.34962457      -0.23227692
O        4.22624000       1.31790000       4.55907000      -0.22978011       0.40462323      -0.58544919
O        2.14778000       3.01215000       3.19255000      -0.59882354      -1.04651594      -1.05106533
O        2.15333000      -0.06555000       5.85369000       0.53552216      -0.06119013       0.45860604
O        0.07855000       1.68335000       4.48689000       0.43806239      -0.83302157       0.06669289
O        0.18575000       4.42633000       4.45143000      -1.22306652      -0.60874696       0.23785261
O        2.04733000       2.89726000       5.74660000       0.05591333       0.52011652       1.20163267
Zn       0.90610000       0.13846000       1.57199000       0.53703169      -0.83128129      -0.74490353
Zn       3.14036000       2.97404000       7.48427000       0.14043606       0.48962095      -0.41103107
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.37691789 magmom=11.9992391 free_energy=-97.37691789 stress="0.04553610745085715 -0.0016583693055471653 -0.0016059923085853082 -0.0016583693055471653 -0.010932509794865184 0.015089383914445397 -0.0016059923085853082 0.015089383914445397 0.010368612258057486" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.15725000      -1.48682000       4.55559000      -0.83887667      -1.16480053      -0.66879075
Cr       2.19485000       1.39523000       4.54972000      -0.49648240       1.40711355      -1.11772662
Cr       0.07660000       2.95542000       3.02146000      -0.55296998       0.56118763      -2.16451162
Cr       4.22781000       0.00049000       8.90718000       0.79397520      -0.98820402       0.81201303
O        2.27809000      -0.08416000       3.18020000      -0.95300570       0.92109521      -0.67820479
O        4.15329000      -1.34858000       4.35840000      -0.38446271       0.10209455       1.41483972
O        0.02830000       4.24703000       1.50043000      -1.06381059       0.81557803      -0.15586836
O        2.02772000       3.14446000       3.09322000       0.65085546      -1.41274037       0.52408642
O        2.04361000       0.01494000       5.86622000       1.31747355      -0.77620090       0.41625903
O        0.10540000       1.59494000       4.33826000       1.04680350       0.01915712       1.40491293
O        0.05025000       4.24430000       4.44319000       0.44733934       1.69239541       0.45774096
O        2.06838000       2.85515000       5.86492000      -0.38059511       1.05546821      -0.51670536
Zn       0.90537000       0.06098000       1.56838000       0.98126746      -0.96170454      -0.02630154
Zn       3.18482000       3.12095000       7.46305000      -0.56751134      -1.27043934       0.29825695
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.32559181 magmom=12.0034883 free_energy=-97.32559181 stress="-0.017849068622484796 -0.009595023108203878 -0.002744729484196453 -0.009595023108203878 0.009186755579201122 0.0026232346767745326 -0.002744729484196453 0.0026232346767745326 0.023600713366494785" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.18073000      -1.52232000       4.64366000      -2.03357437       0.70092190      -2.59918123
Cr       2.14503000       1.57132000       4.52102000       1.96797616      -2.23584342      -0.88174242
Cr       0.01746000       2.94304000       2.90678000       0.20070497       1.42189883       1.34977076
Cr       4.23808000      -0.07387000       8.88888000      -1.28149145       0.65618567       1.51130715
O        2.19533000      -0.07898000       3.28034000      -0.07636796       0.29157280      -1.51609568
O        4.14533000      -1.37666000       4.47709000       0.42951873      -0.93310443      -0.16166579
O        4.07303000       1.28520000       4.39730000       1.19127470       0.48111671       0.51027103
O        1.96621000       3.00528000       3.09776000       1.27922442       0.37226485       0.05176676
O        2.22951000      -0.02002000       5.88735000      -0.08308761       0.18621544       0.74082938
O        0.31562000       1.57855000       4.43412000      -3.33417459       0.36416210      -0.01427175
O        0.01157000       4.27239000       4.50913000       0.61507922       0.71749040      -0.62169019
O        1.99608000       3.01381000       5.87162000       0.58502132      -0.39721419       0.87856389
Zn       0.96186000      -0.07639000       1.55918000       0.85254524       0.04591725       0.10641498
Zn       3.20331000       3.21327000       7.45455000      -0.31264877      -1.67158391       0.64572311
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.03363102 magmom=11.9988713 free_energy=-97.03363102 stress="-0.013176509927762392 -0.015081806797264683 -0.003399043794111017 -0.015081806797264683 0.021780365558308864 -0.004340141298858728 -0.003399043794111017 -0.004340141298858728 0.027231040082344463" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.09148000       4.48175000       4.58177000       0.16698635       0.95932755      -0.82941538
Cr       2.16087000       1.62615000       4.44241000      -1.30359290      -2.55200768       1.54352013
Cr       4.23131000       0.01997000       5.85107000       2.15291321      -0.22079955       2.71974980
Cr       4.17962000      -0.10357000       2.97110000      -0.14933451       1.99793549       0.78072802
O        2.12568000       0.00373000       3.15032000       1.03784340      -0.31034148       0.76504797
O        4.13614000      -1.50959000       4.61206000      -0.09397517       0.69444831      -1.27753280
O        4.04333000       1.35818000       4.39114000       1.07247284      -0.63439462       0.18948537
O        2.08345000       2.93089000       3.14128000      -0.57986258       1.97633301      -1.00847195
O        2.39770000      -0.06223000       5.96613000      -2.80081449       0.46915150      -0.62664525
O        0.12036000       1.69702000       4.55583000       0.71863870      -0.35368041      -1.49186089
O        0.12365000       4.40892000       4.49611000      -0.56240423      -0.36254741      -0.21909438
O        1.96272000       3.10802000       5.93781000       0.12035430      -1.25756857      -0.18772262
Zn       1.07420000      -0.22750000       1.55282000       0.33433216       1.31137157      -0.48405277
Zn       3.20166000       3.21560000       7.48052000      -0.11355707      -1.71722771       0.12626474
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.14076196 magmom=11.9981132 free_energy=-97.14076196 stress="0.00515734440431051 -0.012330999044372026 0.0006046811927116095 -0.012330999044372026 0.018735723740002787 -0.018274202531666353 0.0006046811927116095 -0.018274202531666353 0.009069791383389534" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.00832000       4.55626000       4.46590000       2.76473763      -0.61718762       2.12600162
Cr       2.12937000       1.54523000       4.42150000      -1.09550551       1.00140481       2.11332877
Cr       0.04978000       3.08485000       2.96581000      -1.45941419      -1.63264002       0.35349765
Cr       4.12347000      -0.03077000       3.08158000       3.36922346      -0.85296967      -1.96284090
O        2.24868000       0.04779000       3.16212000      -1.85602347      -0.06387158      -0.54370099
O        4.08861000      -1.45660000       4.51354000       0.11298514       0.83681606       0.11327309
O        4.15420000       1.28679000       4.46421000      -0.67722956       1.23611625       0.31772229
O        2.07878000       3.13753000       3.12733000      -0.67414852      -1.12436277      -0.16362280
O        2.18976000      -0.02940000       5.87132000       0.44795243       0.91193896      -0.77064283
O        4.20742000      -1.16699000       7.45780000       1.13352304      -1.33884173       0.14272128
O        0.14210000       4.45893000       4.43512000      -2.00920336       0.12922754       0.29884616
O        1.92726000       2.96880000       5.91846000       0.22985876       0.25023859      -0.84089924
Zn       1.21721000      -0.31868000       1.52419000      -0.37462529       1.69956814      -0.35094114
Zn       3.19613000       3.12478000       7.51339000       0.08786945      -0.43543696      -0.83274297
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.78420033 magmom=11.9985748 free_energy=-96.78420033 stress="0.019669963742364453 0.006364900802826644 0.0002830393254481323 0.006364900802826644 -0.04070673277421476 0.0048241837383325775 0.0002830393254481323 0.0048241837383325775 -0.02503994711891879" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.06135000      -1.40082000       4.46167000      -0.06084769      -0.98738890       0.18607903
Cr       2.04089000       1.51720000       4.50023000       0.49477200       1.56627971      -2.09036229
Cr       0.02384000       3.07144000       3.08329000      -2.14399703       0.01039072      -2.89966412
Cr       4.22862000       0.01495000       3.08261000      -0.62060659       0.94330885      -1.83415442
O        2.17821000       0.06164000       3.15241000       0.14941915      -0.05191552      -0.75954191
O        4.04002000      -1.22277000       4.43650000       0.46010099      -1.71650653       1.65817620
O        4.11783000       1.34400000       4.56884000       0.21479287       0.87979040      -0.62825176
O        1.92899000       3.16580000       3.12512000       1.19862936      -0.84412358      -0.46965262
O        2.04901000       0.10943000       5.67503000       0.48714092      -1.69701314       3.16448303
O        0.04993000       1.73224000       4.41907000      -0.62413508      -1.17392856       1.27198923
O        4.17516000       1.45384000       7.43182000       1.45066330      -0.86646624       1.11495400
O        1.91397000       2.91327000       5.74752000       0.89761517       2.15858715       1.84707432
Zn       1.33508000      -0.31924000       1.47362000      -1.01930355       0.85377868      -0.28617985
Zn       3.18628000       3.01558000       7.50777000      -0.88424382       0.92520697      -0.27494882
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.12692608 magmom=11.9984095 free_energy=-97.12692608 stress="0.014600491273127934 0.0025602124614400065 0.007103819723893452 0.0025602124614400065 0.019021709613252648 0.014818745837237973 0.007103819723893452 0.014818745837237973 -0.012896456022234826" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.12997000      -1.41798000       4.47546000      -0.75424808      -0.22486836      -0.87057747
Cr       1.98784000       1.57115000       4.50905000       1.74676314      -0.25700671      -0.87937856
Cr       4.13189000       0.05068000       6.03279000       0.48046767      -0.02094521      -0.42120597
Cr       0.06726000       3.07408000       6.00556000      -2.24521189      -1.11142023       2.40737077
O        2.14282000       0.05277000       3.10655000       0.92120356       0.17824597       1.01539932
O        4.04897000      -1.19699000       4.57810000       0.68244381      -0.67575093      -0.83880694
O        4.07007000       1.49346000       4.55790000      -0.03181980      -0.80902925      -0.21270092
O        1.90191000       3.03147000       3.09570000       0.18447168       0.16924462       0.52370136
O        2.08520000       0.04840000       5.84068000       1.55762622       0.60229838      -2.05091276
O        0.06780000       1.51911000       4.59066000      -0.53292868       1.70453641      -0.30621887
O        4.23906000       1.28305000       7.58844000       0.32083842       1.75680521      -1.42883425
O        2.02182000       3.17174000       5.82800000       0.08924701      -1.20164186       0.53239700
Zn       1.38234000      -0.27434000       1.42171000      -2.35613477       0.09670893       2.25401339
Zn       3.13856000       2.94869000       7.48527000      -0.06271829      -0.20717698       0.27575391
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.8028212 magmom=11.9996856 free_energy=-96.8028212 stress="-0.01960735979552249 0.003020103799532362 -0.005507439682645007 0.003020103799532362 0.012401187367269815 0.0078367735972396 -0.005507439682645007 0.0078367735972396 -0.0020954150537558515" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.16909000      -1.46469000       4.44647000      -0.53232777      -0.56621444       0.38553519
Cr       2.02949000       1.61359000       4.45628000       0.16336775      -1.10688905       1.79275667
Cr       4.06478000       0.03029000       5.94481000       5.14803497       0.25933651       2.30283060
Cr       0.01710000       3.08464000       0.05852000       0.59986950      -0.37194787       0.07052827
O        2.29656000       0.07433000       3.24381000      -1.23379397      -0.15127843      -2.13099951
O        4.14230000      -1.30737000       4.57933000       0.49337010      -0.60697266      -1.04984921
O        4.03540000       1.45074000       4.49508000       1.11106513       0.50953799       0.32107262
O        1.90079000       2.94813000       3.18117000       0.41178603       1.49458200      -1.52770805
O        2.29758000       0.04054000       5.74758000      -4.01708905       0.30014330       1.06372475
O        0.03558000       1.65944000       4.70739000      -0.07016466      -0.14926275      -1.30391961
O        0.16301000       4.34920000       4.52232000      -1.15529769       0.79925182      -0.34211105
O        2.07200000       3.25812000       5.96301000      -1.08707879      -1.29786456      -1.12810684
Zn       1.31369000      -0.21311000       1.45834000      -0.91698089       0.60923099       0.43699365
Zn       3.08812000       2.88095000       7.48362000       1.08523934       0.27834715       1.10925252
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.14183489 magmom=11.9989759 free_energy=-97.14183489 stress="0.015117574008729413 -0.0022540531319179768 -0.001155971449062353 -0.0022540531319179768 0.020678186468266812 -0.007285604257645151 -0.001155971449062353 -0.007285604257645151 0.010597578787238786" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.17316000      -1.53170000       4.43471000      -0.45206027       2.18641501       0.88231359
Cr       2.09244000       1.59477000       4.47158000      -0.76775399      -0.78369129       0.72536005
Cr       0.00063000       3.02440000       2.96929000      -1.09762261       0.49482116       0.52441731
Cr       4.22066000       0.04749000       3.12498000       0.95246280      -0.07665040      -2.54808182
O        2.28387000       0.07814000       3.11431000      -0.48733848      -0.08874498       0.46859076
O        0.02873000       1.53390000       1.40170000      -1.26592912       1.14968752       1.14503584
O        4.15258000       1.40095000       4.50973000      -0.53160599       0.13111538       0.25961146
O        1.97150000       3.07432000       3.10542000       0.47819713      -0.76923795      -0.37239632
O        2.08534000       0.07299000       5.74303000       1.52413110      -0.60538560       0.42665079
O        0.04321000       1.88016000       4.55908000       0.14597261      -1.69044813      -0.82684241
O        0.18497000       4.58109000       4.29776000       0.08125243      -1.72555721       0.51417713
O        1.91314000       3.07171000       5.87097000       1.47657749      -0.06416830      -0.04495905
Zn       1.16950000      -0.10804000       1.54010000      -0.02198516       0.41116368      -0.61821248
Zn       3.07800000       2.82392000       7.53213000      -0.03429792       1.43068112      -0.53566485
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.12968375 magmom=11.9984086 free_energy=-97.12968375 stress="0.008628952557737884 0.0021456604005889637 0.0023349527270795137 0.0021456604005889637 -0.002460430060470896 -0.010898195444445723 0.0023349527270795137 -0.010898195444445723 -0.008437746734345558" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.14451000      -1.48334000       4.46959000       0.22492050       0.88784937      -0.00645875
Cr       2.11137000       1.50978000       4.52732000      -0.07212387      -1.01797906      -1.56547977
Cr       0.12954000       3.05705000       3.01031000      -2.34843587      -0.47778463      -2.52840054
Cr       0.00421000       2.99241000       0.04743000      -0.16032764       0.54908624      -2.08552215
O        2.23234000       0.06257000       3.09735000       0.49298050      -0.06562210       0.46295404
O        4.13904000      -1.34061000       4.40542000       0.31649907      -0.41340445       1.04719840
O        4.16092000       1.34182000       4.53775000      -0.13106485       0.58413123      -0.95791357
O        2.07104000       3.11173000       3.04545000       0.00973020      -0.70562533       1.25461292
O        2.11661000       0.01128000       5.79943000       0.66259404      -0.09132739       0.63612526
O        0.10634000       1.77133000       4.34251000      -0.12486996      -1.74352132       2.05007977
O        0.20903000       4.49120000       4.21089000      -0.78797162       0.34045580       2.32888417
O        1.95617000       2.91724000       5.74742000       0.76984341       1.65590347       1.85643089
Zn       1.02681000       0.00938000       1.58392000       0.08115973      -0.14171433      -0.77345006
Zn       3.08576000       2.83209000       7.54798000       1.06706636       0.63955249      -1.71906061
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.68224497 magmom=11.9988924 free_energy=-97.68224497 stress="0.011867083218644357 0.006037130073193988 -0.003389253512692376 0.006037130073193988 0.017126607911865994 -0.008794828826652168 -0.003389253512692376 -0.008794828826652168 0.022556038529606786" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.12468000      -1.39651000       4.51418000       0.18287356      -2.13750406       0.57561299
Cr       2.12064000       1.40166000       4.52625000       0.69707284       2.14660840       0.18876181
Cr       0.11806000       3.06511000       2.94295000      -0.87741197      -0.64264719       0.75796326
Cr       0.02521000       2.96021000       5.87586000       0.22502457      -0.02838736       1.37463662
O        2.28129000       0.02679000       3.17783000      -0.99259056      -0.33323836      -1.70376171
O        4.06180000      -1.22078000       4.53866000       1.69193780      -1.49772639      -1.03448026
O        4.12267000       1.34447000       4.41512000       0.91589628       0.63670528       0.33854066
O        2.09920000       3.01330000       3.21619000      -0.18013072      -0.13785579      -0.74740257
O        2.29843000      -0.02899000       5.90021000      -0.61873281       0.72964467       0.75092443
O        0.17074000       1.46004000       4.46178000      -0.47621595       1.36650560       0.13691940
O        0.15209000       4.33394000       4.48321000      -0.28272752       0.20699200      -0.28193641
O        2.09797000       3.00608000       5.85186000      -0.94420269      -0.32646601      -0.33499070
Zn       0.90781000       0.10374000       1.58325000       0.52344033      -0.49211166      -0.34078564
Zn       3.13397000       2.87949000       7.49018000       0.13576684       0.50948086       0.31999813
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.33790982 magmom=11.9998382 free_energy=-97.33790982 stress="0.020317595430737172 0.013805886818492765 -0.0037031914602757383 0.013805886818492765 0.0022975735959509516 0.014405833027619224 -0.0037031914602757383 0.014405833027619224 0.03335543357468021" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.12881000      -1.43560000       4.57541000       0.04146641      -0.92778419      -0.54876566
Cr       2.16334000       1.41927000       4.51714000       0.40900277       0.74777631      -0.16128835
Cr       0.05941000       3.03381000       2.91403000       0.84574152       0.23900848       1.54921546
Cr       0.04079000       2.92295000       5.83908000      -1.05909269       0.06733933       3.37962867
O        2.20510000      -0.05366000       3.07881000       0.18686389       0.09761602       0.82682456
O        4.19793000      -1.29528000       4.50305000      -1.47048722       1.08075298      -0.43655469
O        4.19547000       1.38564000       4.39636000      -0.31185952      -0.55231373       0.56386517
O        2.04195000       2.92560000       3.26277000       0.24395887       0.87499336      -1.23021925
O        2.35258000       0.04739000       6.00367000      -0.92947870      -0.34761112      -1.09040555
O        0.19547000       1.47023000       4.60206000      -0.42145458       0.18367060      -1.26152656
O        0.09664000       4.29273000       4.59937000       0.45068003       1.35400166      -2.25047095
O        2.03734000       3.04010000       5.86684000       0.38829974      -0.62143376      -0.01588182
Zn       0.84786000       0.14332000       1.56476000       1.90620242      -2.18054606      -0.12410234
Zn       3.18156000       2.94139000       7.45386000      -0.27984294      -0.01546989       0.79968130
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.44833915 magmom=11.9999265 free_energy=-97.44833915 stress="0.01568452753195985 1.3564690507809464e-05 0.0011672999441635593 1.3564690507809464e-05 0.0034451140456936073 0.01386588652061799 0.0011672999441635593 0.01386588652061799 0.012546082085483894" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.13112000       4.43833000       4.60184000      -0.94927568       1.80485199      -2.17219082
Cr       2.23146000       1.51136000       4.48176000      -1.72545849      -1.03005595      -0.58972155
Cr       0.03108000       3.01562000       2.98433000      -0.15499027      -0.34299930       0.56635255
Cr       4.22935000      -0.09761000       3.00841000      -0.41179350       2.39488479      -2.26739218
O        2.17901000      -0.10709000       3.16332000       0.43368531       0.97372697      -0.36780706
O        4.08179000      -1.24969000       4.40607000       0.79485580      -2.87226004       2.34658597
O        4.19301000       1.28866000       4.52679000       0.13047636       1.17490425      -1.14262734
O        2.00082000       2.98286000       3.08727000       1.13418820      -0.09815800       0.29011033
O        2.24229000       0.06843000       5.84280000      -0.34469706      -0.71367317       0.79871951
O        0.17651000       1.64566000       4.52067000      -0.45922468      -0.46008661      -0.67340109
O        0.16919000       4.43052000       4.29688000      -0.52972995      -0.44232442       1.90340355
O        1.97926000       2.94401000       5.82388000       0.89698366       0.14947604       1.13185376
Zn       0.88741000       0.07439000       1.53258000       1.30006278      -0.51266041       0.01788579
Zn       3.22278000       3.01961000       7.46191000      -0.11508248      -0.02562616       0.15822858
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.66534933 magmom=12.0005466 free_energy=-96.66534933 stress="0.005054306301109646 -0.0012962650266129761 -0.0025802293744217894 -0.0012962650266129761 8.543126782842144e-05 -0.01402005277594424 -0.0025802293744217894 -0.01402005277594424 0.0059273066881091775" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.08010000       4.39191000       4.51125000       0.70111356       1.36650575      -0.01802484
Cr       2.21083000       1.56526000       4.41798000      -1.89664411      -0.89527943       1.03084708
Cr       4.23528000       0.00315000       6.07639000      -0.94266767       1.07014840      -3.92406370
Cr       4.14928000      -0.02435000       3.13438000       2.56727917      -1.37174613      -1.97759561
O        2.26030000       0.01320000       3.23315000      -0.98769637      -0.38227944      -1.74883068
O        4.02909000      -1.51259000       4.59723000       1.02253295       1.12681816      -0.46857624
O        4.14178000       1.30159000       4.51766000       0.36784122       0.51184632       0.05562332
O        2.08811000       3.04371000       2.98199000      -0.68262059      -0.55611368       1.51002452
O        2.06608000      -0.03891000       5.72328000       0.78244361       0.48418703       1.62758603
O        0.09657000       1.76719000       4.36346000       0.42013812      -1.98708909       3.15498327
O        0.19619000       4.48247000       4.24829000      -1.46237257      -0.16914796       1.92600885
O        2.02860000       2.87178000       5.88646000      -0.68408523       0.97508542      -0.24784044
Zn       1.01837000      -0.05457000       1.49263000       0.64572477       0.25567392      -0.08147745
Zn       3.26890000       3.11450000       7.47829000       0.14901314      -0.42860928      -0.83866410
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.46647198 magmom=12.0026609 free_energy=-97.46647198 stress="0.021028659769843024 -0.014622016465514512 0.0029176378117825048 -0.014622016465514512 0.021284257882238103 -0.030003480081988228 0.0029176378117825048 -0.030003480081988228 0.025592297358281363" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.05534000       4.45072000       4.42663000       0.45873189       0.86686797       1.76281019
Cr       2.08075000       1.54974000       4.42055000       0.16853373      -0.89882958       1.61468304
Cr       4.15223000       0.01930000       6.00859000       0.11542734      -0.50509969       0.75333147
Cr       4.20352000      -0.01361000       3.13361000       1.02617006      -0.21890716      -1.54385623
O        2.23747000       0.08474000       3.05428000      -0.20827796      -1.02608435       1.10300678
O        4.11981000      -1.55879000       4.72463000      -0.42402987       1.59165700      -1.24691543
O        4.08740000       1.36146000       4.48354000      -0.00101126      -0.25262477       0.91438117
O        2.02894000       2.99927000       3.17371000      -0.61675861       0.30095428      -1.62206763
O        2.10698000      -0.08521000       5.82011000       1.19227593       0.72352142      -0.97756919
O        0.11139000       1.71024000       4.62106000      -0.15003901       0.43788811      -0.88523087
O        0.03365000       4.40270000       4.54032000       0.13132458      -0.37625873      -0.42499213
O        1.95910000       2.98919000       5.86055000       0.45213024       0.20711211       0.33848606
Zn       1.17863000      -0.16711000       1.45499000      -0.97977128       0.76971923       0.41166503
Zn       3.30898000       3.17731000       7.45788000      -1.16470578      -1.61991583      -0.19773227
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.94794095 magmom=12.0006577 free_energy=-96.94794095 stress="-0.01574796428960599 -0.006091793004148673 0.0015675040488020585 -0.006091793004148673 -0.004111261214578822 0.005931128694946939 0.0015675040488020585 0.005931128694946939 -0.0040611822289299505" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.06268000       4.53450000       4.44294000      -0.06377507      -1.27065225       0.40849650
Cr       1.98956000       1.50357000       4.49525000       2.31625280       0.75967851      -0.49563383
Cr       4.10903000       0.01785000       5.97819000       2.79609222       0.18326074       2.03528459
Cr       0.05766000       2.99043000       0.06987000      -1.79819412       0.72497621       1.85275454
O        2.20041000      -0.02520000       3.12712000      -0.24671393       0.38255251      -0.02936579
O        4.10584000      -1.30065000       4.59038000       0.19876491      -1.47145633      -0.90787725
O        4.02884000       1.33682000       4.57750000       0.79597251       1.17178446      -0.77166782
O        1.85361000       3.00153000       3.18760000       0.90322125       0.24836450      -0.74477824
O        2.27566000      -0.00630000       5.77430000      -3.10558017       0.08805659       0.91469629
O        0.11170000       1.68977000       4.68872000      -1.05423091      -0.83436478      -1.60310459
O        4.18581000       1.28362000       7.67965000       0.45989940       2.05742700      -2.05335415
O        1.97609000       3.12504000       5.85094000       1.22308640      -0.79768196       0.63485066
Zn       1.26960000      -0.22604000       1.43593000      -1.24336700       0.49422756       0.34220720
Zn       3.29003000       3.15380000       7.43193000      -1.18142829      -1.73617275       0.41749187
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.34093151 magmom=12.0021309 free_energy=-97.34093151 stress="0.028891087973114432 -0.0009276834905117099 0.0012674889357616572 -0.0009276834905117099 0.0031402699394576013 0.03637924723361436 0.0012674889357616572 0.03637924723361436 -0.00031818473904921435" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.07296000      -1.46116000       4.49876000       0.22245451      -0.45745569      -0.26701065
Cr       2.03036000       1.50700000       4.53734000       0.47488789       1.25860362      -1.01913100
Cr       4.19453000       0.02429000       6.03768000      -1.17196352       0.22499676      -1.20105458
Cr       0.04722000       3.05435000       0.06963000      -1.14089702       0.68155674      -1.04688634
O        2.16165000      -0.03119000       3.24674000       0.18708659       1.21111930      -1.69591879
O        4.07999000      -1.24877000       4.36576000       0.35014514      -1.37226431       2.11059759
O        4.09235000       1.42320000       4.56775000      -0.16851149      -0.42835995      -0.34617527
O        1.84855000       3.05765000       3.09648000       1.70273364      -0.36733751       0.49264202
O        2.05353000       0.07948000       5.82407000       1.52568246      -0.61901207      -0.28716836
O        0.01926000       1.64566000       4.46755000       0.60458205       0.93158605       0.76644629
O        0.01250000       4.42986000       4.47804000       0.68594908      -1.01300574       0.66912768
O        2.11082000       3.10071000       5.88577000      -1.72649413      -0.55790971      -0.92138905
Zn       1.28074000      -0.25139000       1.44481000      -1.21289749       0.70497175       1.76646119
Zn       3.20784000       3.03408000       7.43262000      -0.33275773      -0.19748924       0.97945928
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.26891511 magmom=12.0007392 free_energy=-97.26891511 stress="0.018106385034825246 -0.00339879386536109 -0.002388902902658059 -0.00339879386536109 0.0047361538805946865 -0.018787691281482968 -0.002388902902658059 -0.018787691281482968 -0.0048965399495610965" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.11623000      -1.48787000       4.53227000       1.43339994       1.26981472      -1.11218785
Cr       2.11361000       1.57774000       4.51386000      -1.13176008      -0.73233335      -1.09290350
Cr       0.02301000       3.04473000       3.02893000      -0.58825529      -0.34581546      -2.69129011
Cr       4.19091000       0.13789000       3.03488000       0.02878905      -2.26990675      -1.47567331
O        2.19362000       0.17555000       3.12571000       0.52938189      -0.92939121       0.22778862
O        4.08858000      -1.36120000       4.45926000       0.43949187       0.85078694       0.34144129
O        4.11660000       1.39781000       4.47342000       0.14747338       0.26286395       0.77013975
O        2.09215000       3.06297000       3.12390000      -0.65800569      -0.12517152      -0.05344891
O        2.07311000       0.06592000       5.79294000       1.21680297      -0.35635901       0.69442442
O        0.06159000       1.78632000       4.38609000      -0.24513432      -1.45265435       1.74509918
O        0.21068000       4.43817000       4.34085000      -1.85889100       0.52468776       1.36968192
O        1.92602000       2.97610000       5.77127000       0.79579111       1.19572466       2.08589930
Zn       1.22560000      -0.23281000       1.53909000      -0.68054205       1.35275004      -0.35747818
Zn       3.09064000       2.87699000       7.47719000       0.57145823       0.75500359      -0.45149262
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.0047525 magmom=12.0001985 free_energy=-97.0047525 stress="-0.02071734084687001 0.0001455933552965748 -0.00443875731780994 0.0001455933552965748 0.005878456312324191 -0.03129315354443599 -0.00443875731780994 -0.03129315354443599 0.0012993690227239149" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.22377000      -1.45129000       4.51345000      -1.27421174       0.09307995       0.47920812
Cr       2.12950000       1.61655000       4.45610000      -0.87602697      -0.97774341       2.00660810
Cr       0.05640000       3.04293000       2.90600000       0.45178475       0.10411073       2.57604542
Cr       4.12101000       0.09521000       2.92519000       3.40095576      -0.59595691      -0.09870774
O        2.29076000       0.22714000       3.06601000      -1.99338759      -1.09234421       0.61118963
O        4.15382000      -1.31726000       4.61236000       0.72731871      -1.13237135      -1.79968394
O        4.12805000       1.36435000       4.47509000       0.48361244       1.14422877      -0.21848554
O        2.18508000       3.05715000       3.20116000      -1.07987804       0.57971108      -0.73138669
O        2.36518000       0.00779000       5.79488000      -1.60504221       0.70287844       0.86252865
O        0.10159000       1.75352000       4.54155000      -0.14201006      -0.77534911      -1.22211416
O        0.16155000       4.43148000       4.43296000      -0.05752619      -0.00745816      -0.21090904
O        1.85374000       3.03841000       5.89133000       1.76281090       0.22941444      -0.13106993
Zn       1.12913000      -0.14631000       1.62717000      -0.49437412       0.71182880      -1.35051179
Zn       3.00116000       2.76079000       7.50239000       0.69597435       1.01597091      -0.77271109
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.3229256 magmom=11.9990664 free_energy=-97.3229256 stress="0.0097429691629164 0.0026441625380132375 -0.00706635069630895 0.0026441625380132375 0.014600106396709195 0.0064906073493991665 -0.00706635069630895 0.0064906073493991665 0.01823204157442665" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.26979000      -1.40276000       4.52802000      -1.25221343      -0.09252566       0.61903222
Cr       2.09520000       1.59344000       4.49844000       1.50977775      -0.82995046       0.98007960
Cr       0.09684000       3.03729000       2.90220000      -0.42816968       0.47030018       1.04354755
Cr       4.22849000       0.00544000       8.80532000       0.12971616       0.41622924       3.24452198
O        2.19395000       0.06952000       3.19188000       0.75787528       0.01083594      -0.34606712
O        0.04136000       1.64569000       1.47317000      -0.64073398       0.86325411      -0.49516576
O        4.17041000       1.45086000       4.47150000      -0.68062923      -1.05450652      -0.38405978
O        2.03107000       3.11552000       3.21068000       0.80372610      -0.54441174      -0.74535353
O        2.40499000       0.04992000       5.91377000      -1.35140719       0.26105796      -0.47746363
O        0.14840000       1.62453000       4.49985000      -0.29667269       0.02722634      -0.82375443
O        0.09415000       4.37354000       4.51039000       0.68404757       0.36130008      -1.03525047
O        2.05835000       3.17272000       5.92368000      -0.79448018      -0.91952528      -1.46051556
Zn       1.01247000      -0.01897000       1.64035000       0.72890026       0.09171027      -0.74066805
Zn       2.95598000       2.70328000       7.49501000       0.83026323       0.93900554       0.62111698
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.69736775 magmom=11.999899 free_energy=-96.69736775 stress="0.017654742493918185 0.010464723890196464 0.00020211312273319125 0.010464723890196464 -0.016560083966742654 0.04048627536932288 0.00020211312273319125 0.04048627536932288 -0.004103211421670497" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.23572000      -1.36653000       4.57400000      -0.99136204      -0.99098185      -1.13910801
Cr       2.13423000       1.51004000       4.58602000       0.53209441      -0.09957440      -2.75715520
Cr       0.10149000       3.06253000       2.96718000      -1.15379904      -0.56047700      -0.88971635
Cr       0.11927000       2.94238000       5.85166000      -1.82679759       1.85540871      -0.15105361
O        2.23551000      -0.04414000       3.27046000      -0.08306982       1.55584324      -2.29783397
O        0.00844000       1.76015000       1.26014000      -0.15769170      -1.46532474       2.91662855
O        4.10705000       1.35259000       4.42371000       1.18382167       0.76808768       0.23096679
O        2.00171000       3.07253000       3.12497000       1.25698497      -0.29268305       0.13793676
O        2.21000000       0.13228000       5.92655000       0.59863314      -0.91002927       0.61290487
O        0.18804000       1.57879000       4.32983000      -0.73656116       0.40215361       0.81792105
O        0.16494000       4.31060000       4.43267000      -0.29966999       1.17137539       0.48421521
O        2.13198000       3.09997000       5.70731000      -0.13986402      -1.01223342       2.35859960
Zn       0.92571000       0.10808000       1.61060000       0.74598500      -1.22026574       0.01473888
Zn       2.95457000       2.70056000       7.50742000       1.07129617       0.79870082      -0.33904457
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.28349258 magmom=11.9997693 free_energy=-97.28349258 stress="0.021603494833620285 0.008052060929186667 -0.0019776203877060095 0.008052060929186667 0.010160496170435695 -0.007513155324903866 -0.0019776203877060095 -0.007513155324903866 0.016997840279557773" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.13386000      -1.38905000       4.54794000       0.63083120      -1.29288985      -1.29411348
Cr       2.21657000       1.40617000       4.51507000      -1.22257278       1.69140041      -2.01501359
Cr       0.04826000       3.06239000       2.99887000       0.51937074      -0.50344405      -0.17466743
Cr       0.14431000       2.97219000       5.93492000      -1.83080970       0.10609903      -0.40674157
O        2.30577000       0.08100000       3.00558000      -0.02683588      -0.71709870       1.02481724
O        4.09919000      -1.24188000       4.52292000       0.21058269      -0.12198113      -0.41734560
O        4.21226000       1.32725000       4.43925000       0.29173644       0.69855369       0.23250478
O        2.13523000       2.95965000       3.12883000      -0.87020825       0.61623058       1.03946092
O        2.13763000       0.05174000       5.92034000       0.78785258      -0.40200441      -0.17401850
O        0.14489000       1.67787000       4.33302000       0.19015209      -0.71103303       1.49328552
O        0.22412000       4.40139000       4.41140000      -0.62412315      -0.17109296       0.88054015
O        2.10745000       2.84729000       5.81885000      -0.12439681       1.42182150       0.07535570
Zn       0.87881000       0.17771000       1.57652000       0.95667208      -1.48289186      -0.08860847
Zn       3.02003000       2.74718000       7.50122000       1.11174876       0.86833078      -0.17545567
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-96.50896612 magmom=12.0003211 free_energy=-96.50896612 stress="-0.010195182982912242 0.012646814700043838 -0.003569112940335323 0.012646814700043838 -0.0027494957876743973 -0.03739144601928272 -0.003569112940335323 -0.03739144601928272 0.02357557608794687" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.06563000       4.51239000       4.45428000       1.88925554       0.00951187       1.28706911
Cr       2.23557000       1.39562000       4.34117000      -1.18646852       1.21041845       3.60643395
Cr       0.01757000       3.02628000       3.03816000      -0.35605485       0.17836171       1.14480309
Cr       0.06807000       3.02925000       5.99164000       0.67547774      -0.62866768       0.52030528
O        2.36930000       0.10867000       2.92416000      -1.26161136      -1.00635571       0.76991302
O        3.98443000      -1.33121000       4.77121000       1.39867969      -0.64504357      -2.56962219
O        0.08730000       4.38104000       1.50900000      -1.17557365      -0.44189113       0.01195242
O        2.09457000       2.95521000       3.28847000      -0.11612366       0.63449852      -2.52439935
O        2.24149000      -0.09330000       5.81385000      -0.56968163       1.52004345       0.27306425
O        0.13991000       1.71409000       4.58066000      -0.11597841      -1.47923586      -1.10148906
O        0.18562000       4.41678000       4.54624000      -0.98049227      -0.58192898      -0.40392378
O        2.00486000       2.81697000       5.93262000       0.69750902       0.69913937      -0.71609612
Zn       0.88189000       0.17627000       1.53332000       1.25608298      -0.83880311      -0.65594752
Zn       3.14586000       2.84766000       7.48795000      -0.15502063       1.36995266       0.35793691
14
Lattice="4.23973272 -2.99764273 2.99826772 0.0 5.99526385 -0.0012383 0.0 0.0 5.99526536" Properties=species:S:1:pos:R:3:force:R:3 energy=-97.8489711 magmom=11.9983436 free_energy=-97.8489711 stress="0.012840315900832299 0.006948496810820522 0.0013624371006674973 0.006948496810820522 0.013772954250812645 -0.005947614461657735 0.0013624371006674973 -0.005947614461657735 0.03816021993222684" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.10876000       4.42838000       4.44483000       0.07543717       1.11891028       1.00180046
Cr       2.17341000       1.47451000       4.36170000      -0.54452329       0.17001196       2.08439635
Cr       4.20364000      -0.01776000       6.11407000      -0.27356166      -0.51960665      -1.47747366
Cr       0.02171000       3.03016000       0.06186000       0.36294647      -1.77722072       0.55744086
O        2.25914000      -0.03606000       3.10301000      -0.54480272       0.00131394      -0.55370109
O        4.08113000      -1.40264000       4.56465000       0.03364486       1.01473428      -0.08640905
O        4.18284000       1.33133000       4.57110000      -0.00503914       0.57602895      -0.35189300
O        1.98695000       3.02387000       3.08383000       0.12976534      -0.65796326       0.07244413
O        2.27098000       0.01651000       5.72686000      -1.10177954      -0.37057869       1.33441407
O        0.14769000       1.55683000       4.63948000       0.06535002       0.83088901      -1.06656393
O        0.04449000       4.27532000       4.59963000       0.39131216       1.12588110      -0.86691272
O        1.99609000       2.95744000       5.85497000       0.85821646       0.15220381      -0.13679448
Zn       0.95615000       0.11639000       1.45992000       1.34381289      -1.36865580      -0.20236098
Zn       3.25874000       3.00847000       7.49279000      -0.79077902      -0.29594821      -0.30838695
