12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-86.61703399 magmom=19.9558967 free_energy=-86.61898854 stress="-0.02670803108376003 0.0008787089336611546 0.0015771890609277827 0.0008787089336611546 -0.05289502375692137 0.009015642259707602 0.0015771890609277827 0.009015642259707602 -0.04074546980806874" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.37093000       4.47799000       2.58238000      -0.02334567       0.01900110      -0.07092631
Cr       1.32827000      -0.05371000       5.27636000       0.02344100      -0.01900120       0.07090638
Cr      -0.09606000       1.45321000       2.63071000      -0.00688103      -0.11103887       0.02930354
Cr       2.79526000       2.97107000       5.22803000       0.00689617       0.11103256      -0.02934500
Cr       0.00000000       0.00000000       0.00000000       0.00000128      -0.00000393       0.00002575
O       -0.04430000       1.86377000       0.69228000       0.00338402       0.73944692      -0.46586305
O        2.74350000       2.56051000       7.16646000      -0.00338489      -0.73942093       0.46583183
O       -0.13731000       5.64344000       1.96225000       0.00670872      -0.06121926       0.02716817
O        2.83652000      -1.21916000       5.89649000      -0.00682826       0.06130622      -0.02722658
O       -0.13853000       3.34616000       3.25902000       0.01757196       0.15940287      -0.02120651
O        2.83773000       1.07812000       4.59972000      -0.01755160      -0.15946994       0.02129968
Zn       1.45429000       3.04365000       0.00000000      -0.00001169      -0.00003554       0.00003211
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-85.49459609 magmom=19.8484315 free_energy=-85.49874054 stress="-0.03878907679289986 -0.019759967633401133 0.013368964140361024 -0.019759967633401133 -0.08788827113810299 0.002043996746354221 0.013368964140361024 0.002043996746354221 -0.05372934634198852" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.40533000       4.44544000       2.49444000      -1.02241676       0.71955592      -0.03905939
Cr       1.37246000      -0.14046000       5.31642000      -0.36344016       2.64685336      -1.09994398
Cr      -0.07651000       1.54002000       2.67213000      -0.03156974      -1.79990698      -0.02537233
Cr       2.76015000       3.02139000       5.27962000       0.27046943       0.13010365      -2.47286943
Cr      -0.19992000      -1.65336000       7.84459000      -0.29187737      -2.26378341      -0.78275906
O        0.14544000       1.70163000       0.67077000       0.17658987       3.87403763       0.47775948
O        2.49867000       2.58275000       7.04783000      -0.35602650      -1.29335856       3.06940848
O        2.77457000       5.64486000       1.89601000       1.15656675       0.23625722       0.66471401
O       -0.14179000      -1.18406000       5.87363000       0.16632866      -0.92915613       0.76048583
O       -0.09292000       3.40777000       3.22182000      -0.12440941      -0.16160299       0.68836570
O        2.83123000       1.16706000       4.71071000       0.28113915      -1.34628938      -0.82005037
Zn       1.41683000       3.01025000       0.01340000       0.13864609       0.18728966      -0.42067893
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-85.4779938 magmom=19.9787614 free_energy=-85.47880678 stress="-0.047274596331445866 -0.034969941542415 0.020231495597417222 -0.034969941542415 -0.07794988800151141 0.018379853517832584 0.020231495597417222 0.018379853517832584 -0.06477845912404916" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.39450000       4.45138000       2.37903000       0.22551991       0.52771619       1.06658713
Cr       1.41726000      -0.10344000       5.29837000      -0.23771922       0.28685275       0.13068080
Cr      -0.04227000       1.55767000       2.72284000       0.16261678      -1.88963045      -0.80384472
Cr       2.71238000       3.07256000       5.22483000      -0.17283187      -2.44272354       0.56669196
Cr       2.69893000       4.34365000       7.82104000       0.28863639       1.85557413       2.29560450
O        0.27319000       1.90344000       0.79795000      -1.58319738      -1.58555374       0.03169823
O        2.23834000       2.57747000       7.25658000       0.78939993       0.06931885      -1.75154342
O       -0.11806000       5.68373000       1.88445000      -0.11153781      -0.25887926       0.94330934
O       -0.18202000       4.78951000       5.99128000       0.03434344       2.21471512      -1.56865995
O       -0.07570000       3.40619000       3.29468000      -0.22236810       0.80612356      -0.37297873
O       -0.13139000       1.09147000       4.68820000       0.17271449      -0.01908283      -0.10034368
Zn       1.37854000       2.98226000       0.02102000       0.65442344       0.43556921      -0.43720147
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.9074624 magmom=19.8780716 free_energy=-83.91113673 stress="-0.052911762036366876 0.00816460641116353 -0.00981584183405905 0.00816460641116353 -0.061606794437378924 0.034637832227441774 -0.00981584183405905 0.034637832227441774 -0.10553915505618143" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.39300000       4.50456000       2.28298000       2.47450319      -2.38101742       2.78789184
Cr       1.48796000       0.01672000       5.26161000      -0.02722575      -2.51455435       1.58113111
Cr       0.04964000       1.46238000       2.78603000       0.17085621       0.17845217       0.12787040
Cr       2.62528000       3.03251000       5.13575000       0.09188029       0.05637723       2.42435054
Cr       2.90350000       5.97289000       0.07311000       1.02338071       4.26488146      -0.08416500
O        0.02762000       1.90851000       1.05288000       0.05550901       1.41230642      -5.37478645
O        2.11025000       2.74620000       7.22787000      -0.73287429      -3.21413091      -1.71843790
O        0.17880000      -0.38662000       1.99505000      -2.64422060       0.81716297      -0.20753573
O       -0.02215000      -1.18082000       5.94955000      -0.19645142      -0.13451694       0.10773315
O       -0.12677000       3.43939000       3.30969000       0.34713644      -0.09490061      -1.62873006
O       -0.01761000       0.94200000       4.56934000      -0.41109562       2.21593777       1.31929451
Zn       1.33927000       2.93206000       0.01231000      -0.15139818      -0.60599779       0.66538359
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.79711768 magmom=19.9335762 free_energy=-83.799624 stress="-0.05503782103371958 0.02212261424854765 -0.008862374120095513 0.02212261424854765 -0.06821632472419112 0.01786714119926821 -0.008862374120095513 0.01786714119926821 -0.07163939859682167" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.48898000       4.49970000       2.32655000      -1.41257108      -1.13483612       1.53043358
Cr       1.57303000       0.06098000       5.29694000      -0.80204204      -1.20326211       0.65861799
Cr       0.16264000       1.35975000       2.82417000      -0.52718375       3.78283591      -2.84941980
Cr       2.53011000       2.98661000       5.12418000       1.26581648       1.89437651      -1.07451732
Cr       0.01159000       0.04021000       0.21471000      -0.28183627      -0.12191123      -4.12972054
O        2.68374000       1.91516000       0.83152000       1.49761235      -0.27561150      -0.01264932
O        2.04630000       2.76889000       6.89581000      -0.90571082      -1.39390354       3.40312361
O        0.04791000      -0.32751000       2.08276000       0.53462729      -2.11690403      -0.33819756
O       -0.01275000      -1.05349000       5.85026000       0.69858284      -1.60209093       1.29898104
O       -0.12885000       3.38863000       3.06295000       1.12040468      -0.69079093       0.94176321
O        0.07489000       1.08703000       4.62631000      -0.41939743       1.29231326       1.57858686
Zn       1.27862000       2.82003000       0.00053000      -0.76830226       1.56978469      -1.00700173
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.56205531 magmom=19.9313415 free_energy=-84.5646423 stress="-0.038748908350067474 0.01838439503960087 0.002980239324435909 0.01838439503960087 -0.11146353160541637 -0.012659945331040996 0.002980239324435909 -0.012659945331040996 -0.004206482782550413" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.50754000       4.44971000       2.44446000      -0.66608421      -0.88567870       0.35779325
Cr       1.60308000       0.02956000       5.34776000      -0.36292338       0.41127435      -0.03915795
Cr       0.17689000       1.40629000       2.76133000      -0.48359966      -0.41433456      -0.58662375
Cr       2.51642000       3.04820000       5.12052000       0.40421918       2.15445988       0.71394222
Cr      -0.00193000       0.12825000       0.15184000       0.13629331      -4.40898126      -3.34617535
O        2.72280000       1.83758000       0.70606000       0.27534121       2.32678911       1.34489140
O        1.95809000       2.66546000       6.94474000      -0.32226229      -0.47207468       1.88235109
O       -0.06463000       5.64533000       2.04814000       0.95876841       0.60979149      -0.09045495
O        0.04040000      -1.14889000       5.91444000       0.15270877       0.03003384       0.32861185
O        0.02017000       3.26108000       3.00108000      -0.34233279       1.38707049       1.37240046
O        0.10390000       1.31605000       4.79879000       0.32775905      -2.77644427      -1.13057412
Zn       0.99819000       1.13658000       7.81239000      -0.07788759       2.03809430      -0.80700414
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-85.55771491 magmom=19.9753908 free_energy=-85.55866755 stress="-0.02994057732289686 -0.006370476080785413 -3.984715490862816e-05 -0.006370476080785413 -0.049119732505336536 0.013158460868985365 -3.984715490862816e-05 0.013158460868985365 -0.03518344885213295" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.49605000       4.40070000       2.55460000       1.59080881       1.26419140      -0.98756503
Cr       1.60638000       0.00662000       5.37139000      -0.04912217       0.34335737      -0.21659942
Cr       0.12980000       1.43327000       2.70384000       0.05904802      -1.20553404       0.51080004
Cr       2.54814000       3.15871000       5.16261000       0.46958461      -2.02619769       0.75420939
Cr       2.78147000      -1.63876000       7.83800000      -0.15470135      -1.17213319       1.81502469
O        2.90934000       1.87365000       0.83807000      -0.41945526       0.31951771      -1.59458733
O        1.92650000       2.64966000       7.13470000       0.50258271       0.34933253      -0.69800540
O        0.06264000       5.61373000       1.93538000      -0.66334280      -0.01385888       0.43609161
O        0.06184000      -1.20566000       5.99620000       0.20786124       1.26316243      -1.33540243
O        0.07948000       3.30500000       3.19525000      -1.17101621       0.28120041       1.20349817
O        0.11872000       1.19292000       4.76205000      -0.54228925      -0.24436886      -0.37162801
Zn       0.94111000       1.20320000       7.74578000       0.17004165       0.84133081       0.48416371
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-85.07655297 magmom=19.9164614 free_energy=-85.07961246 stress="-0.039931697110930656 -0.013976198771905087 -0.0037196416566260258 -0.013976198771905087 -0.0546279249701557 0.01931714159862493 -0.0037196416566260258 0.01931714159862493 -0.0805777554883667" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.54415000       4.43016000       2.61358000      -0.43204010       0.55534565      -0.46672558
Cr       1.59782000       0.00752000       5.36221000      -1.09564888       0.21987943      -0.39083455
Cr       0.07918000       1.39825000       2.68675000       0.02376395       0.03771710       0.63916617
Cr       2.61083000       3.15423000       5.24550000       0.17170149      -2.18221500       0.91740003
Cr       2.66563000       4.32911000       7.78504000       1.33672371       3.84643745       2.85373454
O       -0.01927000       1.84197000       0.83012000      -0.33488241       0.71388261      -2.03736178
O        2.02335000       2.78631000       7.13113000      -1.43244014      -3.99698371      -1.00058381
O        0.05530000       5.58436000       1.87668000      -0.31423041      -0.42548959       0.69376027
O        0.04552000      -1.11223000       5.92160000       0.27970007      -0.62287069       0.44420879
O       -0.03008000       3.37527000       3.44069000       1.04535296      -0.10357855      -2.27360752
O        0.03925000       1.04196000       4.65582000       0.23792426       1.39816756       0.03007630
Zn       0.91612000       1.28382000       7.69735000       0.51407549       0.55970774       0.59076715
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-85.54818635 magmom=19.9750059 free_energy=-85.54910689 stress="-0.04872742837866281 -0.018488219959925157 0.02229567979350707 -0.018488219959925157 -0.0450160736298768 0.028318757876609757 0.02229567979350707 0.028318757876609757 -0.0685487320025685" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.57228000       4.50803000       2.66313000      -1.88744244      -1.45215930       0.15129472
Cr       1.52744000       0.02910000       5.30362000      -0.61691619      -0.74221901       0.10866740
Cr       0.01867000       1.35412000       2.68667000       0.03584295       1.49560797      -1.66927511
Cr       2.71591000       3.02572000       5.33920000       1.07917933       0.26804765      -3.41500570
Cr      -0.08825000       6.04603000       0.02802000      -0.17390894      -0.44886597      -1.16888960
O       -0.03070000       1.77576000       0.63751000       0.07147609       1.57040418       0.51317071
O        2.03389000       2.60916000       7.01217000       0.24612885       0.24058186       2.07042569
O       -0.03328000       5.51090000       1.90803000       1.15283821       1.39190675       0.25264962
O        0.00968000      -1.14482000       5.91879000      -0.13807061      -0.16214986       0.46223456
O       -0.01145000       3.37562000       3.34635000       0.76545076      -0.61884986       0.05084135
O       -0.03779000       1.12242000       4.58002000       0.35365998      -0.16283150       1.28155562
Zn       0.91911000       1.36486000       7.66010000      -0.88823799      -1.37947292       1.36233074
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-85.21196431 magmom=19.9090228 free_energy=-85.21509866 stress="-0.03054787298391716 -0.010540655656033399 0.013641350133474624 -0.010540655656033399 -0.10355785813249085 -0.010708354270850188 0.013641350133474624 -0.010708354270850188 -0.03515908088951687" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.51945000       4.54247000       2.72724000       0.72683174      -1.24062689      -0.78509020
Cr       1.39970000       0.01290000       5.20741000       0.38560014      -1.85970754       1.86536332
Cr      -0.05616000       1.36707000       2.62504000       0.20886190       2.07069730      -0.15481431
Cr      -0.10863000       2.89567000       5.28569000      -0.09838124       3.78155227      -0.09887985
Cr       0.07570000       0.04383000       0.11399000      -0.28833846      -2.52220087      -2.55794269
O        2.94042000       1.82616000       0.57983000      -0.55165896       1.49311093       1.54164598
O        2.22966000       2.55572000       7.09384000       0.19890453      -0.00194577       0.98487121
O       -0.00238000       5.63671000       1.98998000       0.14073513      -0.53223106       0.90371919
O       -0.08956000      -1.26334000       6.01945000       0.19786226       1.22588146      -1.67417777
O        0.11259000       3.27358000       3.17826000      -0.90657301       0.46096197       1.00442111
O       -0.07890000       1.18021000       4.66705000      -0.30880266      -2.97653254      -1.44321886
Zn       0.88395000       1.38561000       7.67810000       0.29495864       0.10104074       0.41410287
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-85.2233758 magmom=19.8106609 free_energy=-85.22737153 stress="-0.03142181367923254 0.0015384375093235665 -0.0014876726255123247 0.0015384375093235665 -0.08188863769244685 0.01014679256265927 -0.0014876726255123247 0.01014679256265927 -0.04428780233640518" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.48687000       4.51833000       2.75396000       1.35667979      -0.07742479      -1.14157120
Cr       1.29419000      -0.10094000       5.18965000       1.06780377      -0.81018334       1.50315219
Cr       2.90822000       1.46358000       2.57011000       0.15680447      -0.73417686       3.02924612
Cr       0.06007000       2.92311000       5.20266000      -0.99070384       0.11598661       0.83023292
Cr       0.10078000       0.03716000       0.07808000      -0.25447221       0.63926303       0.05441512
O        2.80718000       1.91313000       0.81482000      -0.55138138       0.68687536      -3.41342741
O        2.58769000       2.67266000       7.25181000      -0.78190411      -1.26177250      -1.02248183
O        0.13697000      -0.37842000       2.11196000      -0.37921396      -1.22510625      -0.75668882
O       -0.15122000      -1.22328000       5.94140000      -0.09016386      -0.39540823      -0.38310074
O        0.07219000       3.25301000       3.19329000      -0.71564530       1.43711378       1.25743109
O        2.84747000       0.94185000       4.58145000      -0.42210047       2.01951868      -0.68981359
Zn       0.86185000       1.38807000       7.71959000       1.60429710      -0.39468550       0.73260614
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-85.16046761 magmom=19.8760201 free_energy=-85.1640579 stress="-0.037882970817345735 -0.0008287073926575174 0.003580160623699447 -0.0008287073926575174 -0.06417711907358772 0.01885864118084128 0.003580160623699447 0.01885864118084128 -0.06723576622046289" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.50326000       4.50182000       2.74794000      -1.10510482       0.86914801      -1.42394586
Cr       1.25836000      -0.21888000       5.23087000       1.07424600       2.69291456      -1.04494680
Cr       2.88965000       1.52704000       2.62946000       0.09579901      -1.17850520      -0.71279329
Cr       0.11787000       2.96674000       5.18034000      -1.03762233      -0.98965223       1.96436649
Cr       0.08843000       0.05360000       0.03220000      -0.40356545       1.38467716       1.03964283
O        2.63546000       1.91768000       0.75582000      -0.38258691       0.76883742      -1.79511594
O       -0.22491000       2.74883000       7.22625000      -0.08628672      -2.62445208      -1.17504029
O       -0.03653000       5.62618000       2.06407000       0.34482112       0.81753486      -0.79575466
O        2.83816000      -1.22387000       5.86432000      -0.85585963      -1.25974292       0.96306386
O       -0.08082000       3.37342000       3.33044000       1.01555156      -0.25703809      -0.41134104
O        2.76699000       0.94886000       4.42035000       0.36403634       0.16804253       2.56382718
Zn       0.92856000       1.36620000       7.75577000       0.97657182      -0.39176402       0.82803752
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-85.34739222 magmom=19.9178183 free_energy=-85.3506866 stress="-0.0363475187716333 0.01842799705519208 -0.0006238326954870518 0.01842799705519208 -0.05405347092554454 0.02186534475987281 -0.0006238326954870518 0.02186534475987281 -0.08599872029789139" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.46152000       4.54017000       2.70452000      -0.69217157       0.66568679      -1.72987777
Cr       1.27313000      -0.23451000       5.21809000       0.15571494       1.41263642       0.26705483
Cr       2.86385000       1.53112000       2.69233000      -0.18574439      -0.98412714      -1.48093034
Cr       0.07059000       2.97593000       5.24651000      -0.45196949      -0.67692775      -1.17162084
Cr       0.03574000       0.11326000       0.01154000       0.09294430      -2.07539481      -0.97496052
O        2.53829000       1.88883000       0.54494000       1.10174871       0.22839271       1.84141141
O       -0.06048000       2.64707000       7.03613000       0.18930616      -1.31873862       3.39531491
O       -0.10095000       5.67819000       1.85689000       0.38079683      -0.02916936       2.17653009
O        2.67225000       4.76767000       5.93646000       0.06715941       1.21724794      -1.05924540
O       -0.08399000       3.40588000       3.33276000       0.45120838       0.05635087      -0.43118307
O        2.81571000       1.01171000       4.60365000       0.11827856      -0.18666567      -0.01590837
Zn       1.05305000       1.30949000       7.80002000      -1.22727184       1.69070864      -0.81658492
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-85.39064775 magmom=19.9214647 free_energy=-85.39384082 stress="-0.04317290238916461 0.020340043511387632 -0.005703618603195636 0.020340043511387632 -0.09718135902036501 0.0035686810029377757 -0.005703618603195636 0.0035686810029377757 -0.03519112811161051" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.36256000       4.62322000       2.56595000       1.02039310      -0.92847298      -0.28031192
Cr       1.31350000      -0.16442000       5.18997000       0.97277519       0.35041185       1.03962841
Cr       2.81903000       1.47964000       2.69943000       0.28881653       0.28146186      -0.11262789
Cr      -0.07266000       2.95995000       5.29597000       0.00765788       0.68471782      -0.73702567
Cr       2.75772000      -1.59960000       7.80509000       0.44314817      -2.30541002       0.17904061
O        2.75015000       1.78726000       0.66469000      -0.52769946       2.35427800       0.48973009
O        0.10800000       2.51529000       7.16604000      -1.38839403       1.89504261       0.49414596
O       -0.02942000      -0.32542000       1.89141000      -0.07911043      -0.85217949       0.95195894
O        2.69240000       4.82683000       5.89503000       0.23236878      -0.02148049      -0.82977573
O       -0.00633000       3.38811000       3.23656000      -1.15685878       0.24540629       0.48790275
O       -0.07196000       1.09592000       4.88203000      -1.30905822      -0.47407884      -2.48595484
Zn       1.17505000       1.28688000       7.83546000       1.49596127      -1.22969662       0.80328930
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.96350832 magmom=19.8814877 free_energy=-84.96726416 stress="-0.04449054168847351 0.009735349590990611 0.007902229851337 0.009735349590990611 -0.11756966598098546 -0.013931833993966617 0.007902229851337 -0.013931833993966617 -0.016766389511155697" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.30597000       4.65707000       2.44299000       0.19497034      -3.57372279       1.89912235
Cr       1.38856000      -0.06072000       5.20480000      -0.16593492      -0.21653205       0.71477966
Cr       2.80614000       1.43443000       2.70661000       0.23698470       1.39658830       1.50494015
Cr      -0.20852000       2.96687000       5.29512000       0.28820870       0.86583676      -1.02473849
Cr       2.59893000       4.36923000       7.76234000      -0.40223231       4.26873314       2.16411497
O       -0.03793000       1.86013000       0.87718000       0.03933118       0.60332425      -2.88085540
O       -0.00444000       2.69985000       7.29873000       0.80986408      -4.46383204      -0.90549268
O        2.91163000      -0.37043000       2.01642000       0.01061721       0.77768775      -1.59176300
O       -0.23876000       4.85984000       5.76685000      -0.07688174       0.04543124       0.84017292
O       -0.12089000       3.38269000       3.21703000      -0.59241166       0.34324244       0.33123815
O       -0.11916000       1.13576000       4.79551000      -0.09995138      -0.67741334      -1.29085163
Zn       1.54017000       2.89670000       0.03392000      -0.24256421       0.63065636       0.23933301
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-85.88738603 magmom=19.9511075 free_energy=-85.88954026 stress="-0.029454700503890915 -0.00475665754390716 0.0047438464719357365 -0.00475665754390716 -0.04876185455195978 0.015235507773051635 0.0047438464719357365 0.015235507773051635 -0.05949437789349623" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.26863000       4.55945000       2.45062000      -0.86974417      -1.05853680       0.85990168
Cr       1.43412000       0.01530000       5.25256000      -1.35782770      -1.08038773       0.33389236
Cr       2.83111000       1.44833000       2.74136000       0.14585605       0.97904467      -2.86657728
Cr       2.73229000       3.00426000       5.25512000       0.19385171      -0.47934657      -0.49949603
Cr       2.58673000       4.42550000       7.80944000       0.51781197       0.38275311      -0.15826735
O        0.11430000       1.88586000       0.80457000       0.35707091      -0.29501107      -0.64525036
O       -0.15458000       2.51343000       7.20561000      -0.06974679      -0.31063607       0.11728261
O        2.84173000      -0.35877000       1.87320000       0.17756636      -0.71091005       0.64191184
O       -0.10020000      -1.22356000       5.80618000      -0.00147080       0.96715358       0.78699440
O        2.69836000       3.39024000       3.25931000       0.41856726       0.50357518      -0.22951002
O        2.82712000       1.11686000       4.55826000       1.02590229      -0.19290522       2.17054224
Zn       1.65392000       2.86662000       0.07027000      -0.53783709       1.29520697      -0.51142409
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-85.73561585 magmom=19.9534828 free_energy=-85.73765805 stress="-0.03807956357491745 -1.850730413554166e-05 -0.0018106319193145475 -1.850730413554166e-05 -0.04255452142096318 0.026129134470266265 -0.0018106319193145475 0.026129134470266265 -0.07830591471079841" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.18887000       4.42624000       2.51471000      -0.73865509       1.53251618      -0.68598541
Cr       1.40987000       0.03005000       5.30450000      -0.41977454      -0.39072556       0.16862317
Cr       2.87099000       1.49359000       2.66174000       0.05494260      -0.85297991      -0.46704926
Cr       2.69320000       3.02622000       5.20373000       0.17381298       0.21702199       0.63460133
Cr       2.73433000      -1.57966000       7.85265000      -0.06275700      -3.22984562      -1.21988588
O        0.25383000       1.77486000       0.70212000       0.62267408       2.33257758       0.91432790
O        2.68486000       2.39586000       7.02490000       0.28911394       0.80105334       1.47198029
O        2.70443000       5.63522000       1.83464000      -0.23560072      -0.37302708       1.70858394
O       -0.12177000      -1.13475000       5.97242000       0.13456578      -0.10926128      -1.04584231
O        2.62958000       3.41497000       3.27301000       0.91166653      -0.69759671      -0.35913059
O       -0.11862000       1.12284000       4.60524000       0.04047001       0.10476003      -0.52480689
Zn       1.72406000       2.89158000       0.07102000      -0.77045856       0.66550705      -0.59541629
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-85.423043 magmom=19.9517122 free_energy=-85.42513033 stress="-0.04961527666675587 -0.004413934935880448 0.009449054319891872 -0.004413934935880448 -0.057219728318232625 0.026102740232920023 0.009449054319891872 0.026102740232920023 -0.07471242447679087" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.07706000       4.35668000       2.57037000       2.61101911       1.22500722      -0.45985797
Cr       1.35557000       0.02114000       5.35286000       0.22953815       0.87479766      -0.54111045
Cr      -0.08837000       1.49482000       2.54504000      -0.33454878      -2.30751956       2.54823451
Cr       2.67467000       3.05262000       5.18075000       0.24213905       0.40740072      -0.54618605
Cr      -0.20478000      -1.65443000       7.85118000      -0.11562133      -1.24573854       0.96351297
O        0.38656000       1.81961000       0.73878000       0.23730964       0.96695099      -1.38308208
O        2.55925000       2.61226000       6.98446000      -0.13150956      -0.75290824       2.68405805
O        2.65559000       5.49719000       2.03226000      -0.50607949       1.86540317      -1.21869324
O        2.84212000      -1.07843000       6.01073000       0.25414582      -0.59187348      -0.95991742
O        2.73255000       3.28495000       3.22861000      -1.81491554      -0.07468931       0.04834900
O       -0.09132000       1.18020000       4.64306000      -0.62478124      -0.79361147      -0.77415589
Zn       1.75888000       2.96533000       0.04536000      -0.04669583       0.42678084      -0.36115144
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.83116496 magmom=19.9635251 free_energy=-84.8325072 stress="-0.03312317599135947 -0.028655617722767365 0.00039265973041466073 -0.028655617722767365 -0.13141549024405788 -0.019196664019877328 0.00039265973041466073 -0.019196664019877328 -0.03332546054338231" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.05481000       4.34872000       2.63522000       0.76178830       0.66096816      -0.55730571
Cr       1.29336000       0.04274000       5.37335000      -0.11893254       0.54041592      -0.78878620
Cr      -0.02451000       1.36670000       2.53412000      -0.14006257      -0.14544027       1.17085021
Cr       2.67585000       3.09785000       5.14192000      -0.12460762      -1.06786856       0.52497447
Cr       0.00183000       5.96308000       0.04408000       1.09348748       6.46003143       2.22636459
O        0.43600000       1.93325000       0.67847000       0.00479369      -0.11608995      -0.75935345
O        2.43427000       2.81300000       7.16064000      -0.67245232      -4.92489530      -3.12152524
O        2.58935000       5.61467000       2.06606000       0.18357848      -1.51701518      -0.81569195
O        2.80531000      -1.13248000       5.90986000       0.18168870      -0.17394307       0.29131577
O        2.63667000       3.11578000       3.14985000      -0.66690660       2.70608046       0.03514367
O        2.78081000       1.15661000       4.56672000       0.19476778      -0.58742870       0.81446563
Zn       1.79474000       3.08071000       0.00200000      -0.69714279      -1.83481495       0.97954821
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.42428789 magmom=19.923596 free_energy=-84.42708778 stress="-0.049903841244467124 -0.0064630495824046915 0.012934018691180743 -0.0064630495824046915 -0.071061497510275 0.023660812770486785 0.012934018691180743 0.023660812770486785 -0.05741946548568687" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.07424000       4.38196000       2.69752000      -1.31577898       1.50927909      -1.68161048
Cr       1.20764000       0.06810000       5.34180000      -0.24903946      -1.41127018       0.47957302
Cr       0.02384000       1.21720000       2.61585000      -0.55828349       3.12461492       0.50465682
Cr       2.66250000       3.11252000       5.09474000      -0.02988480      -1.00263288      -1.43425535
Cr       0.24456000      -0.01087000       0.15942000      -0.45558299      -0.89442959      -4.25790822
O        0.38640000       1.90588000       0.58640000       0.11499072       0.50402735       1.06076166
O        2.43990000       2.70641000       6.86136000       0.06816414      -0.73443810       3.69762013
O        2.62361000       5.55966000       1.92526000      -0.33859982      -0.98835172       0.93517229
O        2.80113000      -1.20620000       5.88449000      -0.18219463       1.54166149       0.47168540
O        2.48853000       3.28053000       3.08191000       2.13855241      -2.09531190       0.76175197
O        2.64815000       1.05788000       4.56860000       1.04872080       1.21128119      -0.63398562
Zn       1.78230000       3.09932000       0.01095000      -0.24106390      -0.76442967       0.09653838
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.21055948 magmom=19.8109921 free_energy=-84.21459513 stress="-0.04291830495296165 0.0006705812867644611 0.004377915417650813 0.0006705812867644611 -0.04494979907648395 0.027710782471555086 0.004377915417650813 0.027710782471555086 -0.08309689802084522" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.06232000       4.45398000       2.69403000       2.59050682      -1.23844237      -0.77012114
Cr       1.11762000       0.00437000       5.28808000       2.11062871       1.11038294       0.17336267
Cr       0.01791000       1.20844000       2.72843000      -0.31580354       1.64557073      -2.57372720
Cr       2.62444000       3.11546000       4.99767000      -0.05600437      -0.27760461       3.39531879
Cr       0.33963000       0.07212000       0.07145000      -0.88231825      -2.72973809      -2.55300168
O        0.29056000       1.83547000       0.72081000       0.27412018       1.94509237       0.96603994
O        2.65260000       2.71407000       6.88084000      -0.06618579      -1.39612039       2.56953119
O        2.70650000       5.38226000       1.86206000      -1.30506419       2.39401175      -0.14159041
O        2.76147000      -1.06854000       5.95369000      -1.27769157      -0.81040419      -0.08777427
O        2.66418000       3.25288000       3.14861000      -0.58397864      -0.58745905      -1.42149204
O        2.69250000       1.15175000       4.56391000      -0.76344409      -0.68150415       1.16609721
Zn       1.72974000       3.04025000       0.05976000       0.27523473       0.62621506      -0.72264307
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.1334832 magmom=19.672568 free_energy=-84.1398687 stress="-0.02271309266879049 0.004280119177232723 -0.0038553073111975353 0.004280119177232723 -0.040826537886527625 0.013511193060095364 -0.0038553073111975353 0.013511193060095364 -0.059383760563484565" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.13558000       4.48931000       2.66259000       1.75882475      -0.89591977      -1.47339168
Cr       1.11112000      -0.04760000       5.20626000       0.42858939       1.72923413       0.75329634
Cr      -0.03489000       1.24373000       2.76102000      -0.32687835       0.14329448      -1.18572353
Cr       2.59154000       3.14173000       5.01948000       0.15886075      -0.51920560       3.07917910
Cr       0.15183000      -1.62537000       7.72702000      -0.54198533       0.27101577       3.05174164
O        0.20478000       1.86517000       0.97552000       0.66782450       0.27086329      -2.82153204
O       -0.14346000       2.60390000       7.23727000       0.11691130      -1.03996433      -1.25826666
O        2.73265000       5.52625000       1.82693000      -0.38118325       0.33550951       0.90265473
O        2.59552000      -0.99137000       6.01909000       0.29051080      -1.44502066      -1.55767945
O        2.82334000       3.14750000       3.11039000      -1.15279368       1.83876643       0.47629481
O        2.70708000       1.21231000       4.71526000      -0.86095138      -0.98198470      -0.25460800
Zn       1.68708000       3.00848000       0.08350000      -0.15772950       0.29341144       0.28803475
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-85.00341513 magmom=19.878228 free_energy=-85.00703856 stress="-0.027872824419134103 0.0069177634076733625 -0.0072782156590060765 0.0069177634076733625 -0.07378532803766151 -0.00452976314582358 -0.0072782156590060765 -0.00452976314582358 -0.018378402529240053" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.26152000       4.50007000       2.60535000      -0.07580878      -0.39432043      -1.04835426
Cr       1.13253000      -0.01984000       5.14641000      -0.67533399       0.11824712       1.50848336
Cr      -0.10205000       1.25573000       2.74490000      -0.18218127       2.89891270      -0.53830092
Cr       2.59177000       3.15606000       5.15199000       0.32883722      -2.21424874       0.76282381
Cr       0.00624000       4.42549000       7.69278000      -0.50924868       0.96149460       2.88093979
O        0.19513000       1.82144000       0.84880000       0.00896098       0.27241710      -1.14761616
O        0.03154000       2.52583000       7.32637000      -0.49670064      -0.29226170      -1.41036318
O        2.76282000       5.67671000       1.89796000       0.20825931      -2.17598633       0.00051804
O        2.54320000      -1.14409000       5.89813000       0.83087218      -0.00645667      -0.81319057
O        2.76986000       3.28324000       3.15261000      -0.06409605       0.29714186       0.77187087
O        2.64321000       1.15936000       4.78424000      -0.12696774       0.64050416      -1.18094711
Zn       1.64899000       2.99599000       0.10549000       0.75340746      -0.10544368       0.21413633
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-85.20871727 magmom=19.8075803 free_energy=-85.21265181 stress="-0.038043705199970426 0.006539579827827183 -0.008390460143706025 0.006539579827827183 -0.09781227212125353 -0.004207930157309158 -0.008390460143706025 -0.004207930157309158 -0.026828929483777426" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.36654000       4.52012000       2.53711000      -1.59406265      -1.24401108       0.62196077
Cr       1.13348000       0.02636000       5.12976000      -0.14782873      -1.40809221       1.32416352
Cr       2.83297000       1.32496000       2.71361000       0.10104349       2.15499100      -1.50064848
Cr       2.62648000       3.06561000       5.28492000       0.15523734      -2.05867166      -1.04344907
Cr      -0.08071000       4.41439000       7.80669000      -0.41024481      -1.37604758      -0.79011045
O        0.14144000       1.73218000       0.58208000      -0.35936052       2.48161919       1.59159674
O        0.05731000       2.56204000       7.14530000      -0.00617903      -1.02018777       0.83111331
O        2.85839000       5.57410000       1.93716000       0.22438072       1.20685859      -0.78550578
O        2.56944000       4.85103000       5.72016000      -0.07635136       2.48773005       1.43076679
O        2.69643000       3.45026000       3.34786000       1.51431558      -1.46409526      -0.79210775
O        2.61114000       1.17873000       4.64736000       0.32418752      -0.15504639      -0.19427063
Zn       1.64595000       2.98404000       0.13083000       0.27486245       0.39495312      -0.69350896
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-85.07503274 magmom=19.7878619 free_energy=-85.07922563 stress="-0.03314172700478342 0.0024462328866358156 -0.005095823989694308 0.0024462328866358156 -0.05138752741185924 0.022533325253475078 -0.005095823989694308 0.022533325253475078 -0.0907918387096215" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.40356000       4.50200000       2.51975000      -0.08764805      -1.03214247       1.18447717
Cr       1.14528000       0.02239000       5.14329000       1.60441523      -0.13841746       0.44095592
Cr       2.76964000       1.46346000       2.63123000       0.52956145       0.73781652      -1.14591457
Cr       2.68560000       2.92179000       5.32707000      -0.25617428       2.73935517      -2.72922781
Cr       0.01327000       6.02070000       0.02827000      -0.04152086       1.00706892      -3.40489873
O        0.02933000       1.80326000       0.57667000       0.52077681       0.78598020       1.24887008
O       -0.01806000       2.57099000       7.06800000       0.64747906      -1.80403936       3.79027899
O       -0.06427000       5.59783000       1.83219000      -0.68654364       0.08456866       2.21873276
O        2.79180000      -1.07298000       5.79621000      -1.56692889      -1.90422829       1.24078566
O        2.81619000       3.40261000       3.41761000       0.42699168       0.28183715      -1.98765048
O        2.66448000       1.18331000       4.52830000      -0.21553171      -1.43552655       0.26127744
Zn       1.65478000       2.99611000       0.14139000      -0.87487680       0.67772752      -1.11768643
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-85.41378818 magmom=19.8316757 free_energy=-85.41739874 stress="-0.0348572035098816 -0.007389905018142181 0.00908189739576557 -0.007389905018142181 -0.054500187130679674 0.01596065985985457 0.00908189739576557 0.01596065985985457 -0.07351465952061408" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.43234000       4.44590000       2.56248000       0.12807756       1.62277157      -0.42799986
Cr       1.22233000      -0.00835000       5.17788000      -0.24517094      -1.39950375       1.28924767
Cr       2.75685000       1.62218000       2.51442000      -0.03760909      -3.75875244       2.78568070
Cr       2.76231000       2.89889000       5.25603000       0.14386961       0.91909120       0.34351041
Cr       2.69787000       4.33891000       7.84162000       0.10215517       1.13618092       2.01478472
O        0.00665000       1.82701000       0.75264000       0.67099281       0.71025073      -3.55543971
O       -0.11002000       2.46896000       7.33668000       0.23316233      -0.14296781      -1.59593584
O       -0.09833000       5.66255000       1.94613000      -0.06005100      -0.26012437       0.56491995
O        2.72268000      -1.17706000       6.03986000       0.05879231      -0.08418384      -2.59805870
O       -0.05057000       3.35447000       3.21139000      -0.40102254       0.91144624       1.62009700
O        2.71471000       1.04828000       4.49926000       0.06151100       0.77093612      -0.21128805
Zn       1.62007000       3.04570000       0.12663000      -0.65470722      -0.42514457      -0.22951828
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-85.79059805 magmom=19.8981952 free_energy=-85.79377012 stress="-0.03343081384701229 -0.005183806617932643 0.0032689496538682735 -0.005183806617932643 -0.083356079059071 -0.007507038908103883 0.0032689496538682735 -0.007507038908103883 -0.015262064196012516" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.45952000       4.46217000       2.60517000      -1.15875947       1.40259118      -0.29956196
Cr       1.29206000      -0.09513000       5.26743000      -0.84714486       0.12232793      -0.30027585
Cr       2.79815000       1.61937000       2.50224000       0.24795642      -3.00375437       0.61290097
Cr      -0.16535000       2.92365000       5.19726000      -0.18238438      -0.44081809       0.64457773
Cr       2.80753000       6.04017000       0.01275000       0.16696482      -0.65705203       0.82754308
O        0.04055000       1.77425000       0.55714000       0.06074962       1.76406267       0.01445643
O       -0.20528000       2.52182000       7.29517000       0.21909666      -0.47614741      -0.93064078
O        2.95041000      -0.40079000       2.12714000       0.94504935       0.57512854      -1.40872608
O        2.58380000       4.75668000       5.93523000       0.76614999       0.72392849      -0.68435765
O       -0.05657000       3.37569000       3.20064000       0.03946323       0.16299323       1.16367579
O        2.78672000       1.02702000       4.47622000       0.04042452       0.29585734       0.67594270
Zn       1.54531000       3.08560000       0.10171000      -0.29756589      -0.46911747      -0.31553438
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.96671182 magmom=19.591054 free_energy=-84.97196517 stress="-0.018550657720345136 0.0015375074495657004 -0.0003209135767711235 0.0015375074495657004 -0.10109689914781211 -0.01105117539485694 -0.0003209135767711235 -0.01105117539485694 -0.03663292612564379" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.43495000       4.54627000       2.64729000      -0.90732390      -0.19891257       0.19670198
Cr       1.32580000      -0.18301000       5.34022000       0.10943816       1.94839724      -1.19540849
Cr       2.89410000       1.48120000       2.54516000       0.13778236       1.88834136       1.01106481
Cr      -0.09681000       2.92755000       5.17253000      -0.14899155      -0.47356925       0.03761163
Cr       2.73158000       6.04593000       0.09389000       0.36167457      -1.00809397      -2.53404729
O        0.00533000       1.82069000       0.35966000      -0.34290986       1.60963850       1.64554190
O        2.72362000       2.65300000       7.00633000      -0.19112804      -2.00333289       3.12897543
O       -0.02674000      -0.32382000       2.04526000       0.42559719      -1.84992768      -0.44303403
O        2.72215000       4.74744000       5.70352000      -0.05279918       0.49724049       1.62383789
O       -0.12884000       3.38444000       3.33936000       0.52409754       0.25357290      -2.49931681
O       -0.12415000       1.07563000       4.56815000      -0.19842690      -1.05649289      -0.08334598
Zn       1.44671000       3.11672000       0.07065000       0.28298962       0.39313874      -0.88858104
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-85.42645761 magmom=19.8663084 free_energy=-85.43005762 stress="-0.04265310675665553 0.0001722239960424718 -0.002672361626311905 0.0001722239960424718 -0.06817460424897495 0.009436764095615495 -0.002672361626311905 0.009436764095615495 -0.033543385499636924" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.36270000       4.61391000       2.68192000       0.95686909      -1.22215515      -0.51286512
Cr       1.37627000      -0.17790000       5.33217000       1.88545614       1.73746678      -0.47609721
Cr       0.00144000       1.40588000       2.63690000      -0.25261183       1.16900346      -0.75323136
Cr      -0.06792000       2.91625000       5.15519000      -0.17653204       0.61509666      -0.19317139
Cr       2.71114000       6.00366000       0.05324000       0.37222694       1.77323638      -3.16304526
O        2.85319000       1.90620000       0.49681000       0.04814719      -0.10466546       1.25915814
O        2.61816000       2.60969000       7.02755000      -0.04768867      -1.35864281       1.56498890
O       -0.07269000       5.64327000       1.86945000      -0.60973430       0.20748197       1.97832286
O       -0.15843000       4.80014000       5.74631000      -1.36753141      -1.27632498       1.43571865
O       -0.11691000       3.40153000       3.18761000      -0.04002207      -0.80536227       0.33886589
O       -0.03704000       1.01988000       4.67187000      -0.56934996      -0.08480792      -1.12437598
Zn       1.35616000       3.17701000       0.02823000      -0.19922908      -0.65032666      -0.35426812
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.9448069 magmom=19.8414173 free_energy=-84.94876909 stress="-0.04330830538230758 -0.0006041696760727068 0.00042216407430927856 -0.0006041696760727068 -0.05839722155805908 0.017287461182756512 0.00042216407430927856 0.017287461182756512 -0.06234314895952326" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.32851000       4.61033000       2.67515000       0.95869765      -1.77180681      -0.67235851
Cr       1.50692000      -0.09859000       5.27654000      -0.55474467      -0.87571660       1.12386942
Cr       0.10602000       1.38171000       2.69955000      -0.44859186      -0.19193861      -1.60640763
Cr      -0.07523000       2.93581000       5.12313000      -0.44032329      -0.15280030       0.91431460
Cr       2.53469000       4.37056000       7.75124000      -0.24234716       0.99772392       4.60547044
O        2.68233000       1.82337000       0.88809000      -0.13926300       0.69444311      -2.54451130
O        2.54859000       2.49718000       7.21914000       0.21881805      -0.09563710      -1.64346106
O        2.85309000       5.57916000       1.91512000      -0.05447487       1.02281413       0.03804845
O       -0.20496000       4.72265000       5.99421000       0.92457572       1.82960585      -3.73246865
O       -0.07523000       3.30554000       3.11007000      -0.49938080       0.48322048       1.87511222
O       -0.00525000       0.99658000       4.64670000       0.27393618       0.30737099       0.06365757
Zn       1.04029000       1.54531000       7.85076000       0.00309805      -2.24727906       1.57873446
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-85.37577037 magmom=19.8639604 free_energy=-85.37945235 stress="-0.023663686891816617 0.003947274300409015 -0.007070745286710903 0.003947274300409015 -0.06165857802910216 0.012292570191272636 -0.007070745286710903 0.012292570191272636 -0.06650881634185433" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.33931000       4.52113000       2.63788000      -0.12831211      -1.11180799      -0.06223407
Cr       1.60071000      -0.05859000       5.24701000      -1.67707498       0.47756073       0.18026634
Cr       0.13724000       1.35113000       2.68928000      -0.32914866       1.08179446       0.01979286
Cr      -0.12077000       2.95567000       5.13452000      -0.16351187       0.05319959       2.49921281
Cr       2.67831000      -1.63163000       7.77846000       0.03073300      -0.23170584       1.06078026
O        2.58616000       1.73505000       0.92049000      -0.48364283       2.26200045      -2.80508142
O        2.54737000       2.55195000       7.10609000      -0.28251023      -0.55621759       0.42684555
O        2.77900000       5.65869000       1.99289000       0.94170615      -1.35125475      -0.56360455
O       -0.04356000      -1.21451000       5.82415000       1.39619685      -0.74107582       0.50367168
O       -0.06995000       3.26119000       3.30771000      -0.23916041       1.33605764      -2.19716496
O        0.07014000       1.06530000       4.62534000       0.41553118      -0.28190277       0.39494161
Zn       1.15573000       3.13434000       0.02179000       0.51919390      -0.93664810       0.54257390
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-85.28730978 magmom=19.8195691 free_energy=-85.29097481 stress="-0.04707937156911983 -0.0011674120791165148 0.008003438487073447 -0.0011674120791165148 -0.07313568446123715 0.011238994275805127 0.008003438487073447 0.011238994275805127 -0.03406678790054156" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.35269000       4.38745000       2.59547000       1.06777244       0.86975260      -0.48196473
Cr       1.62772000      -0.01107000       5.21671000       1.09701369       0.30160793       0.06407966
Cr       0.09639000       1.35275000       2.66966000      -0.71844537       1.44696568      -0.23854808
Cr      -0.17289000       2.99309000       5.23161000       0.68624647       0.98862478      -1.71271910
Cr       2.92594000       0.09194000       0.03473000       0.32093096      -1.92005933      -1.84897172
O        2.53568000       1.88941000       0.57903000       0.38415253       0.49117987       1.43757453
O        2.52834000       2.66831000       7.00920000      -0.20974583      -1.15833503       3.53117883
O       -0.11972000       5.57942000       1.97885000      -0.19145328       0.40340429      -0.43544670
O        0.16013000      -1.16123000       5.65074000      -0.92462992      -0.83245843       1.77780349
O       -0.09288000       3.36108000       3.27212000      -0.65521867      -1.61074294      -0.34491299
O        0.17698000       1.16363000       4.65426000      -0.50118071      -0.36891167      -0.59792132
Zn       1.08563000       3.01525000       0.08129000      -0.35544231       1.38897226      -1.15015188
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-85.23772605 magmom=19.8973959 free_energy=-85.24117235 stress="-0.04366744187982599 -0.004541689284148116 -0.0025191424201313627 -0.004541689284148116 -0.10570053328168001 -0.00529199225598886 -0.0025191424201313627 -0.00529199225598886 -0.01965663071795087" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.40440000       4.31311000       2.53294000      -0.11287425       1.46877679      -0.72223460
Cr       1.68465000       0.04143000       5.17308000      -0.27033359      -0.98636062       0.78663631
Cr      -0.00767000       1.40645000       2.65417000      -0.25375327      -0.83434818      -1.25536005
Cr      -0.17833000       3.06923000       5.28645000       0.13448635      -1.22659571      -0.48726877
Cr       2.97249000       0.04923000       0.06786000       0.20944742       0.39569372      -2.20010348
O        2.60409000       1.93728000       0.49424000      -1.31304762      -1.21761359       1.81895356
O        2.54695000       2.70990000       7.25965000      -0.05861917      -1.78513849      -0.60801619
O       -0.01675000       5.57353000       1.87492000      -0.54485124       0.03107337       2.00739520
O        0.18249000      -1.21910000       5.77846000      -0.27026864       2.05748120       0.76139292
O        2.85767000       3.23289000       3.16576000       0.58802043       0.81126660       0.92770372
O        0.14309000       1.22234000       4.61046000       0.34300496      -0.83671779       0.20628042
Zn       1.02108000       2.97407000       0.09847000       1.54878863       2.12248270      -1.23537904
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-85.01096952 magmom=19.8236209 free_energy=-85.01492462 stress="-0.0313918090908645 0.01309167167195753 -0.009874833376422715 0.01309167167195753 -0.08476709820056315 0.008326681576054115 -0.009874833376422715 0.008326681576054115 -0.054037930154522955" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.46550000       4.31543000       2.44054000      -0.52050463       1.12245410       0.56162702
Cr       1.73060000       0.04886000       5.14958000      -2.82437092      -0.83526398       1.38965964
Cr       2.85930000       1.41825000       2.60250000       0.38708536      -1.25399641       1.12286671
Cr      -0.14700000       3.12206000       5.31453000       0.18899896      -0.93120825      -0.54185381
Cr      -0.08311000       6.07214000       0.01402000       0.07296509       0.60378884       1.43847215
O        2.55278000       1.66419000       0.75460000      -0.99537065       3.14553177      -1.66892405
O        2.60153000       2.59777000       7.35784000      -0.94400736      -1.17439943      -1.93343806
O       -0.04224000       5.60870000       1.96423000      -0.00868828      -1.05007952       0.34001044
O        0.03898000      -1.03698000       6.06785000       1.12515359      -0.65321498      -1.74773045
O       -0.11264000       3.22388000       3.22424000       0.44902985       1.84476558       0.40511084
O        0.08297000       1.16522000       4.57109000       1.60494186       0.83871349       0.22970503
Zn       1.02210000       3.02339000       0.06713000       1.46476714      -1.65709121       0.40449453
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-85.09791 magmom=19.9710074 free_energy=-85.0991426 stress="-0.03675943215960326 0.00518313709749022 -0.002456949788740795 0.00518313709749022 -0.01459656281735203 0.04389180761162684 -0.002456949788740795 0.04389180761162684 -0.06609341035517374" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.49909000       4.37707000       2.41104000      -1.25697409      -0.49636496       1.57042145
Cr       1.64704000       0.02269000       5.19223000      -0.88505547       0.44506679       0.75879288
Cr       2.72951000       1.37310000       2.62489000       0.80035017       0.91473594       1.71308379
Cr      -0.09224000       3.13507000       5.29783000       0.32007711      -0.39543550      -1.52254225
Cr      -0.02481000       6.02656000       0.01731000      -0.52926252       0.00011053       1.64169548
O        2.40035000       1.66356000       0.78412000      -0.47093140       1.52188908      -1.66165697
O        2.52028000       2.45529000       7.06033000      -0.00746534      -0.21258131       1.50854386
O       -0.10193000       5.54141000       2.05893000       1.30118730       1.51014933      -1.78598547
O        0.00348000      -0.93929000       6.14120000       1.33415842      -1.33708395      -1.57705352
O       -0.00915000       3.46671000       3.32296000      -0.30801483      -1.48212055      -0.37489786
O        0.16615000       1.17039000       4.55824000      -0.41728959       0.25190999      -0.00264794
Zn       1.10993000       3.02389000       0.05297000       0.11922024      -0.72027539      -0.26775346
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.7489945 magmom=19.781449 free_energy=-84.75307212 stress="-0.024940480781730306 0.007704078464106372 0.01503539912345724 0.007704078464106372 -0.028760133322250015 0.034710886233149066 0.01503539912345724 0.034710886233149066 -0.08184133764511364" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.47937000       4.44320000       2.49643000       0.40197314       0.58911243       0.17562084
Cr       1.51765000       0.01746000       5.28380000       2.03939737       0.48373742       0.20135096
Cr       2.65917000       1.37362000       2.73159000       0.34368678       1.30544622      -2.12028875
Cr      -0.02026000       3.12578000       5.20019000       0.41458359      -0.39533981      -0.28673611
Cr      -0.00896000       5.99018000       0.08767000      -0.09472013       0.76986632      -3.81976249
O        2.31138000       1.68071000       0.56908000       0.99059948      -0.34218251       1.61508501
O        2.44486000       2.42985000       6.84616000       0.14943623      -0.49707579       3.33409391
O       -0.03160000       5.65825000       1.88943000      -0.07974989      -0.96851568       2.61211768
O        0.12912000      -1.11570000       5.93628000      -1.27938761      -0.55983852       0.56770345
O        0.01649000       3.47419000       3.31685000      -0.71866483      -0.83785888      -1.50305101
O        0.13208000       1.20855000       4.56161000      -0.57489619      -0.70802067       0.56381891
Zn       1.20893000       3.01679000       0.04642000      -1.59225793       1.16066948      -1.33995241
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-85.16441064 magmom=19.894922 free_energy=-85.16791715 stress="-0.020497612693662893 0.009744184322328117 0.004653964128047774 0.009744184322328117 -0.09033329724143233 -0.014665433245597888 0.004653964128047774 -0.014665433245597888 -0.014616469985878853" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.46485000       4.52730000       2.60472000       0.36527985      -0.24249586      -0.39287861
Cr       1.47918000       0.02003000       5.37378000       0.43594610      -0.54870309      -0.09703609
Cr       2.63774000       1.43422000       2.72287000       0.57200712      -0.89847803      -1.83940778
Cr       0.04781000       3.07961000       5.08596000      -0.40668819      -2.42239638       0.73724022
Cr      -0.01337000       5.98149000       0.01085000       0.46988126      -1.17417337      -1.03042840
O        2.44184000       1.50851000       0.62603000      -1.13873467       3.72830274       0.56077273
O        2.52176000       2.46981000       7.01897000       0.64923744      -0.52919574       0.84836638
O        0.12777000      -0.42045000       2.01499000      -0.79532916       0.04800458       0.18741193
O       -0.03018000       4.76706000       5.80975000      -0.68695103       2.85421693       1.28171525
O       -0.07729000       3.33431000       3.12150000       0.29513347       0.23463703       0.13947186
O       -0.05160000       1.14144000       4.66509000       0.35948096      -0.33996551      -0.25631749
Zn       1.23461000       3.07426000       0.01409000      -0.11926314      -0.70975330      -0.13890999
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.84295037 magmom=19.8581785 free_energy=-84.84655981 stress="-0.05267403606717265 -0.0008675250293603586 -0.003809647657292791 -0.0008675250293603586 -0.11388355142699134 -0.001771283136426603 -0.003809647657292791 -0.001771283136426603 -0.019223407962738387" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.46527000       4.57718000       2.67976000      -0.92202013      -1.39117894      -0.16122415
Cr       1.46151000      -0.01538000       5.42719000      -1.32130951       0.12051920      -0.26956112
Cr       2.66843000       1.44105000       2.61739000       0.38858965      -1.41616903       0.72297664
Cr       0.05102000       2.95935000       5.02163000      -0.63890698       0.95244856       1.77269994
Cr      -0.22519000       4.30056000       7.75462000      -0.46412679       2.82109862       2.94982818
O        2.46782000       1.69061000       0.75908000      -0.44029853       0.92472163      -2.38574593
O        2.74209000       2.53240000       7.21101000      -0.59366948      -1.46593793      -1.68357670
O        0.03607000      -0.42078000       2.20946000       0.40000376       0.62657727      -1.52459496
O       -0.07280000      -1.19350000       5.91044000       0.54925113      -1.16271829      -0.67497226
O       -0.12288000       3.26665000       3.02853000       0.68183803       1.36536853       1.36290791
O       -0.14485000       1.06892000       4.71699000       1.09696388       0.37514488      -1.15407857
Zn       1.04623000       1.44768000       7.85543000       1.26368499      -1.74987450       1.04534102
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-85.28303608 magmom=19.9356305 free_energy=-85.28557207 stress="-0.04674145205202585 0.007819148517935984 -0.005884896257749713 0.007819148517935984 -0.09087507879580714 0.017938319013573765 -0.005884896257749713 0.017938319013573765 -0.057524639327204946" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.42604000       4.55263000       2.74258000      -0.63980122       0.19405493      -0.78648534
Cr       1.38534000      -0.05700000       5.43774000       0.58361439       1.06092843      -1.11664763
Cr       2.74711000       1.40172000       2.52964000       0.19010040       2.50577460       2.04272038
Cr      -0.02321000       2.88407000       5.04830000      -0.25190394       1.58820761       2.44793922
Cr      -0.26616000       4.39580000       7.77263000      -0.46616867       0.21871773       3.02154866
O        2.51757000       1.92275000       0.69311000       1.16982848      -1.43670975      -0.78091649
O       -0.15076000       2.57087000       7.08260000       0.09899036      -0.81156648       0.02980141
O        2.95246000      -0.36496000       2.12493000       1.03048349      -2.12831956      -1.89745632
O       -0.11250000      -1.18706000       5.98960000       0.08088156      -0.44783845      -1.90385166
O       -0.07439000       3.35710000       3.17818000      -0.27417072      -0.53290263      -0.29441779
O       -0.04532000       1.05577000       4.56633000      -0.47848258      -1.28769785      -0.19798534
Zn       1.33196000       3.07834000       0.02172000      -1.04337156       1.07735141      -0.56424909
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-85.10069677 magmom=19.8369566 free_energy=-85.10442963 stress="-0.023668344050024475 -0.001495287304094957 -0.0026365340844199643 -0.001495287304094957 -0.033369908358358194 0.03709029624981531 -0.0026365340844199643 0.03709029624981531 -0.11645384007465853" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.35506000       4.51943000       2.76484000       0.63538925       0.69042784      -1.66080690
Cr       1.32739000      -0.06595000       5.37705000       1.51286195       0.09593139      -1.00835431
Cr       2.86369000       1.44449000       2.52012000       0.19778905      -0.00608875       0.49747039
Cr      -0.13507000       2.87310000       5.17436000      -0.00393448       0.65638196      -1.43171623
Cr       2.98652000       0.07775000       0.03172000       0.39667910      -2.51470173      -3.73050504
O        2.86368000       1.86119000       0.60048000      -0.43463671       2.45873383       0.16631000
O       -0.07715000       2.61572000       6.95581000      -0.03782350      -1.51537978       4.46939029
O        2.85495000       5.57643000       1.79521000      -0.09406832      -0.30713807       2.89147758
O       -0.22915000       4.83947000       5.88449000      -0.63811910       0.12611765       0.20693816
O       -0.09228000       3.36894000       3.32866000      -0.79482029      -0.36741153      -1.23156808
O       -0.01912000       0.95449000       4.39089000      -1.03612551       0.23717226       1.37617627
Zn       1.38702000       3.07865000       0.03211000       0.29680855       0.44595493      -0.54481212
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-86.03208535 magmom=19.9464518 free_energy=-86.03438285 stress="-0.0378554284668788 0.009196535306227832 -0.0037787251364191175 0.009196535306227832 -0.04675692966521659 0.020360867875922013 -0.0037787251364191175 0.020360867875922013 -0.04237193622642081" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.31855000       4.50315000       2.69208000      -0.02135860      -0.55260574      -0.62727965
Cr       1.33884000      -0.08088000       5.26083000      -0.41929950      -0.26846170      -0.12233010
Cr      -0.03214000       1.48367000       2.54177000      -0.19785523      -1.06186631       0.42821037
Cr       2.79160000       2.89387000       5.25974000       0.03486781      -0.14780510       0.01420288
Cr       2.73552000      -1.60026000       7.85631000       0.27272122      -1.07321196      -0.82821589
O        0.12232000       1.89800000       0.62189000      -0.84302618       0.28512087       0.22039282
O       -0.12347000       2.59884000       7.27597000      -1.04968482      -0.16136174      -0.88054869
O        2.84912000       5.47650000       1.85351000      -0.32352562       1.79242458       0.75360086
O        2.70055000       4.82061000       5.84992000       0.30484773       0.08929983       0.36853227
O        2.78922000       3.30709000       3.30481000       0.36629057       0.28302524       0.14991763
O        2.84157000       0.96348000       4.47254000       0.04580794       0.66521601       0.53154403
Zn       1.45198000       3.10484000       0.02090000       1.83021467       0.15022602      -0.00802653
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-85.73177232 magmom=19.9008274 free_energy=-85.73541545 stress="-0.027739883975967706 -0.006103372682543141 0.003108301048303501 -0.006103372682543141 -0.09938160896424435 -0.0068142865763130235 0.003108301048303501 -0.0068142865763130235 -0.02919702547940213" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.28901000       4.45954000       2.59209000      -0.21964870      -0.13230361       0.14423090
Cr       1.32822000      -0.10909000       5.14902000      -1.28501201      -0.27255646       1.04126595
Cr       0.04511000       1.47336000       2.58933000      -0.56496161      -0.52673334       1.53703451
Cr       2.72326000       2.91239000       5.31873000      -0.04888240       0.53668528      -0.51020012
Cr       2.63105000       4.43180000       7.78683000       0.07517374       2.55636390       2.96744548
O        0.14770000       1.86996000       0.72628000       0.39171473       0.96657873      -1.84391089
O        2.66283000       2.64407000       7.37723000       1.06230352      -1.97874729      -1.70772819
O        2.91227000      -0.42286000       2.04869000       0.01178463      -0.33440079      -0.82721619
O        2.67372000       4.82003000       5.90727000       0.42209769       0.47222223      -1.31277519
O        2.75555000       3.27753000       3.28959000       0.43549322       1.02517408       0.23027109
O        2.74615000       1.09607000       4.64640000       1.07159754      -0.68855341      -0.63200540
Zn       1.57416000       3.12409000       0.00892000      -1.35166036      -1.62372931       0.91358805
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-85.69849877 magmom=19.8718195 free_energy=-85.70196619 stress="-0.024684560975713376 -0.004856264471088705 0.0039050309115582875 -0.004856264471088705 -0.08117204699008926 0.0009140090493074309 0.0039050309115582875 0.0009140090493074309 -0.04935914457453055" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.25330000       4.41987000       2.52099000       0.91775306       1.15657130       0.10568606
Cr       1.26050000      -0.13657000       5.10706000       1.13891332       0.34291445       0.98184568
Cr       0.06124000       1.45246000       2.70192000      -0.35016389       1.34835664       0.05588184
Cr       2.65588000       2.95710000       5.33105000       0.32651451       0.83570518      -3.51593607
Cr       2.75780000      -1.60389000       7.84879000       0.05059986      -0.53467637       0.04602449
O        0.15785000       1.85004000       0.67735000       0.44229585       1.74316089       0.14096493
O        2.65551000       2.62172000       7.10534000       0.22073866      -1.07355202       3.47275650
O        2.89517000      -0.32030000       2.03890000      -0.15150843      -2.33567273      -0.81580690
O        2.81293000      -1.22245000       5.84011000      -0.53222350      -0.01504442       0.33675842
O        2.83829000       3.37139000       3.29508000      -0.69611458      -0.31331884      -0.07107120
O        2.84183000       1.11799000       4.69012000      -0.68530606      -0.55815684      -0.78268771
Zn       1.63146000       3.06347000       0.03551000      -0.68149879      -0.59628725       0.04558397
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.93709023 magmom=19.873935 free_energy=-84.94085548 stress="-0.059320347036735395 0.005727842174739591 0.004663215236700576 0.005727842174739591 -0.0618228913492332 0.03425840816638136 0.004663215236700576 0.03425840816638136 -0.08260575695700477" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.26006000       4.44428000       2.45623000       1.16388600      -0.30400271       0.18307768
Cr       1.23408000      -0.14858000       5.12846000       1.02727678       0.61666062       0.60152929
Cr       0.02227000       1.48873000       2.84012000       0.12973954      -0.18465591      -4.70231819
Cr       2.60825000       3.06788000       5.18769000       0.36937232      -1.42629830       1.21587915
Cr       0.00090000       0.11687000       0.09422000       0.05141796      -1.83086150      -3.61010248
O        0.18856000       1.93805000       0.68003000      -0.14241218      -0.07861637       1.77305751
O       -0.22479000       2.58427000       7.07420000      -0.30890334      -0.24804061       1.32650915
O        2.80009000       5.51145000       1.82302000      -0.36892536       1.38692000       1.77436714
O        2.74521000      -1.19572000       5.80143000      -0.07210091       0.11534124       1.16048660
O        2.84676000       3.40959000       3.26956000      -0.76911689      -0.35907201      -0.21765232
O        2.84414000       1.05411000       4.58452000      -1.46182831       0.33529393       2.01117620
Zn       1.64956000       2.94066000       0.09259000       0.38159439       1.97733164      -1.51600973
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.94223714 magmom=19.8246021 free_energy=-83.94592435 stress="-0.05107982674790008 0.009311690531690973 0.006295203218583878 0.009311690531690973 -0.06596692633501697 0.02209787151451611 0.006295203218583878 0.02209787151451611 -0.10422042228192274" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.32925000       4.48677000       2.40629000      -1.24101867      -1.51957403       0.62036219
Cr       1.25337000      -0.13365000       5.19192000      -2.35811524       0.85579023       0.78198417
Cr      -0.06092000       1.52297000       2.81145000      -0.19550717      -3.05975085       0.29338100
Cr       2.60435000       3.16942000       5.05167000       0.16508497      -2.41248642       3.69769606
Cr       0.07383000       0.07864000       0.05762000      -0.10961036      -0.73517642      -1.86088071
O        0.14799000       1.84809000       1.01506000       0.66558991       0.93910057      -3.28767676
O       -0.14619000       2.61086000       7.25071000      -0.02671877      -1.12027088      -0.87721229
O        2.82027000       5.39659000       1.72751000       0.21660209       2.19433346       1.90271960
O        2.64970000      -1.20213000       5.95130000       1.07786742       0.60667645      -0.27932630
O        2.71642000       3.33629000       3.16621000       0.75404463       1.76857615       0.06497531
O        2.62856000       1.07625000       4.70457000       1.25838388       0.91271848      -0.47066641
Zn       1.68424000       2.87513000       0.09935000      -0.20660269       1.57006326      -0.58535586
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.38395862 magmom=19.6742213 free_energy=-84.38921346 stress="-0.031534565368187904 0.005475908733220233 -0.003549455700558429 0.005475908733220233 -0.08566643604590041 0.0010137491203616495 -0.003549455700558429 0.0010137491203616495 -0.05002887646680109" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.35240000       4.49934000       2.41942000      -1.05077101      -0.07016185      -0.16410152
Cr       1.18897000      -0.08638000       5.31144000      -0.55483206       1.84100113       0.15333139
Cr       2.81549000       1.43366000       2.79677000      -0.00157850      -1.42400870      -0.27893933
Cr       2.63268000       3.20747000       5.06451000       0.18227073      -1.66710941       1.90783438
Cr      -0.17152000       4.39735000       7.78813000      -0.19586686       0.88548253       3.56171355
O        0.15654000       1.69430000       0.94876000       0.49136094       2.34416291      -2.76626978
O       -0.10651000       2.63281000       7.25684000       0.06404599      -2.85677043      -1.22828994
O       -0.12229000       5.60045000       1.86256000      -0.60704229       0.59220074       0.83060307
O        2.72390000      -1.15285000       6.02001000      -0.43887681       0.56818830      -2.29458756
O        2.71759000       3.36511000       3.06718000       1.35149483      -0.28079372       1.37585166
O        2.57129000       1.22431000       4.85074000       0.90211780      -0.65422615      -1.25711506
Zn       1.71505000       2.87929000       0.05062000      -0.14232275       0.72203467       0.15996916
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.86194099 magmom=19.9412226 free_energy=-84.86416227 stress="-0.030877153372328128 -0.0036870768012145496 2.634265751482872e-05 -0.0036870768012145496 -0.11136748580871565 -0.027484293933843926 2.634265751482872e-05 -0.027484293933843926 -0.02647241493813714" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.33233000       4.51714000       2.46905000       0.60428353      -0.76565995       0.57807984
Cr       1.12535000       0.03365000       5.42613000       1.70953587       1.95640479      -0.95089162
Cr       2.69368000       1.30117000       2.81538000       0.32524219       4.14201268      -0.76710064
Cr       2.68149000       3.18691000       5.14263000       0.23524002      -1.70423934       0.44915616
Cr      -0.13528000       4.32034000       7.78588000      -0.32639905       0.78681784       0.86807255
O        0.20460000       1.75736000       0.48343000       0.17774324       0.64796094       1.21758328
O       -0.09232000       2.50330000       7.09239000       0.04444912      -0.23571840       0.23763615
O       -0.02616000      -0.30090000       2.04537000      -0.02445406      -3.58315573      -1.51415573
O        2.74459000      -1.12206000       5.85901000      -1.46405785      -0.63755626       0.75722221
O       -0.14659000       3.32914000       3.15458000      -0.51874267       0.42023613      -0.46320775
O        2.67502000       1.27729000       4.76809000      -0.42939529      -1.64645462      -0.13284290
Zn       1.52139000       1.24869000       7.85118000      -0.33344506       0.61935193      -0.27955155
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-85.10183048 magmom=19.8884094 free_energy=-85.10523562 stress="-0.041073320010837105 0.00023082445792732916 -0.008506790695269644 0.00023082445792732916 -0.06607892591588115 0.009621248980841452 -0.008506790695269644 0.009621248980841452 -0.05935111043657541" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.33832000       4.49830000       2.54595000      -0.44011208      -1.66551490       0.60389242
Cr       1.15040000       0.16816000       5.43735000       0.10764919      -2.26869920       0.03744686
Cr       2.67376000       1.32876000       2.79113000       0.76951394       1.21948294      -3.04527144
Cr       2.73682000       3.10685000       5.19992000      -0.11969044      -0.57729918      -1.59193127
Cr      -0.13907000       4.30946000       7.82608000      -0.44447216       0.31064388      -0.39914928
O        0.23141000       1.77740000       0.37272000       0.00056542       0.64307265       1.77176021
O       -0.10725000       2.50991000       6.97887000       0.21785403      -0.80698581       2.18480114
O        2.81017000       5.57022000       1.97203000       0.48569777       1.50384994      -0.58756837
O        2.62952000      -1.18647000       5.86697000       0.31193266       1.08819630       0.46661054
O        2.84891000       3.33743000       3.20570000      -0.31937555      -0.42854824      -0.16357223
O        2.68797000       1.14515000       4.65525000      -0.47646439       0.56305238       0.71450573
Zn       1.51577000       1.29952000       7.80884000      -0.09309838       0.41874923       0.00847570
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-85.67659888 magmom=19.8204516 free_energy=-85.68031828 stress="-0.022878815415304808 -0.0007258468728743043 -0.001916835840774241 -0.0007258468728743043 -0.054587287022282334 0.01091945124081541 -0.001916835840774241 0.01091945124081541 -0.06003835933641905" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.32123000       4.40517000       2.64761000      -1.31119316       1.07737017      -1.32752882
Cr       1.18019000       0.16508000       5.39888000      -0.79681123      -2.32714509       0.33689079
Cr       2.73989000       1.41010000       2.64546000       0.48885699      -0.78875045      -1.67530409
Cr       2.78014000       3.00644000       5.19345000      -0.27792120       1.29877037       0.98593722
Cr      -0.18644000       4.33812000       7.84046000      -0.15671553       1.20332833      -0.71884117
O        0.21574000       1.75397000       0.62078000       0.00733976       1.74552092       0.77335458
O       -0.11323000       2.56333000       7.11892000       0.42505666      -1.59170897       0.06821800
O        2.78916000       5.52839000       1.80110000       0.02497201      -0.24367201       2.70114631
O        2.65818000      -1.13290000       5.97333000       0.41232760       0.20854460      -1.04822616
O        2.73605000       3.28556000       3.26681000       1.02747596       0.17780487      -0.25977621
O        2.64259000       1.15147000       4.62976000       0.53608007      -0.22190726      -0.53232854
Zn       1.49846000       1.36934000       7.78026000      -0.37946794      -0.53815549       0.69645809
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.90552129 magmom=19.8212787 free_energy=-84.9092711 stress="-0.03674808225612576 -0.013128780620639052 0.02267353427730157 -0.013128780620639052 -0.050886866860715085 0.03398869999289407 0.02267353427730157 0.03398869999289407 -0.10462604201919959" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.23943000       4.34100000       2.70352000       0.40533599       1.69472344      -1.31817891
Cr       1.18808000       0.03611000       5.33283000       1.39980330       0.86603758      -0.77836255
Cr       2.85348000       1.44693000       2.46818000      -1.27716452      -2.80552482       7.67777163
Cr       2.79741000       2.95086000       5.21785000      -0.01453000       1.02212232       1.27765294
Cr      -0.15978000      -1.65501000       7.83747000       0.05631471       0.34606293       1.66946916
O        0.15769000       1.90159000       0.87809000       1.21308445       1.87982608      -7.54594992
O       -0.06333000       2.56388000       7.27595000       0.08335177      -0.34249797      -1.20443544
O        2.79948000       5.52138000       1.94324000      -0.34003977       0.31638556       0.14344998
O        2.81887000      -1.06271000       5.98871000      -1.33097737      -1.44250828      -0.58017379
O        2.75290000       3.24244000       3.29812000      -0.06447835       0.54319228      -0.21864018
O        2.70199000       1.15875000       4.56768000      -0.01786267      -1.60997614       0.05800682
Zn       1.45706000       1.41999000       7.77987000      -0.11283753      -0.46784297       0.81939026
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-85.72278665 magmom=19.9735268 free_energy=-85.72378809 stress="-0.04752393954043647 -0.00056328865886794 -0.0009519222726134041 -0.00056328865886794 -0.07176280047863248 0.010698595346773393 -0.0009519222726134041 0.010698595346773393 -0.021969167626740595" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.18327000       4.36466000       2.70173000       1.59096097       0.92568979      -0.78622075
Cr       1.25647000      -0.06857000       5.23402000       0.84258650      -0.45770319       0.43900813
Cr      -0.07653000       1.38155000       2.55252000      -0.11808584       1.19142632       0.55116797
Cr      -0.20846000       2.93615000       5.28754000      -0.07060517       0.14311759      -0.90462786
Cr       2.99922000       0.11504000       0.03527000       0.12416647      -0.88909615       0.09933271
O        0.11633000       2.06242000       0.45365000      -0.26789030      -1.52864130       1.89071106
O       -0.05091000       2.71287000       7.20048000       0.01350642      -0.88137732       0.79924546
O        2.76416000       5.59065000       2.12945000      -0.46620905      -0.21554375      -1.52544704
O        2.81483000      -1.20415000       5.95214000      -0.48274018      -0.02065026      -0.69169602
O        2.77717000       3.23168000       3.27411000      -0.98053779      -0.17690417       0.30843050
O        2.80315000       0.99347000       4.52138000      -0.35781918       0.79831117       0.17919743
Zn       1.41152000       1.44793000       7.79532000       0.17266715       1.11137127      -0.35910159
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-85.13877576 magmom=19.8423143 free_energy=-85.14242463 stress="-0.018433169961782032 0.014799269357806871 -0.007530043687677808 0.014799269357806871 -0.11975274117668613 -0.013551881620366234 -0.007530043687677808 -0.013551881620366234 -0.04065636397657264" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.20192000       4.42560000       2.67102000      -0.09460165      -0.21794347      -0.68892630
Cr       1.35803000      -0.17055000       5.15547000      -0.88557857      -0.06737862       0.80391839
Cr      -0.02831000       1.36353000       2.67611000      -0.26917929       1.38163262      -1.70440078
Cr      -0.20389000       2.93332000       5.30209000      -0.12427394      -0.74480335      -1.35677265
Cr       2.96258000       0.15332000       0.07616000      -0.18609441      -3.53569917      -1.53715028
O        0.00941000       1.90191000       0.40020000       0.22480876       3.95209922       1.97850373
O       -0.10625000       2.80862000       7.21581000       0.40492448      -2.84329426       1.38293623
O        2.70943000       5.64254000       2.03351000       0.17114137      -0.82396673      -0.36612799
O        2.63322000       4.76283000       5.87528000       0.90029669       1.42011093      -0.13550732
O        2.70298000       3.21220000       3.27011000       0.18246065       1.05412151       0.12030106
O       -0.13984000       0.96512000       4.51812000      -0.06650918       0.27541640       1.54986104
Zn       1.37577000       1.51099000       7.79324000      -0.25739491       0.14970491      -0.04663513
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-85.5202365 magmom=19.9195437 free_energy=-85.52321975 stress="-0.05117146570835794 0.012254645527280434 -0.002970619985469208 0.012254645527280434 -0.056570967615757146 0.013769487460742257 -0.002970619985469208 0.013769487460742257 -0.03860890981489474" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.22722000       4.48436000       2.60407000      -0.11336501      -0.56909288      -0.92036106
Cr       1.42528000      -0.28015000       5.09885000      -0.73084835       1.95931488       0.83015210
Cr      -0.03359000       1.40301000       2.74909000      -0.42061562       0.41383957      -2.02395229
Cr       2.80032000       2.91997000       5.25337000       0.05016412       0.09628696       0.97028281
Cr       2.92560000       0.06143000       0.04458000       0.27148894       1.55993318      -1.75004399
O        2.92935000       1.97882000       0.75065000       0.00888827      -0.33256975      -0.07845582
O       -0.16894000       2.61223000       7.36228000       0.02141297       0.76428983      -2.03188977
O        2.74215000       5.58528000       1.82295000      -0.07072449       0.14817590       2.76020984
O       -0.25403000       4.81951000       5.82397000       0.80769489      -1.15962694       0.85639647
O        2.71959000       3.33377000       3.29103000       0.26372673      -0.02766074       0.45030557
O       -0.06404000       1.02929000       4.70057000      -0.13523658      -0.56095183      -0.42046454
Zn       1.32005000       1.58763000       7.79004000       0.04741413      -2.29193818       1.35782069
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.33271757 magmom=19.834414 free_energy=-84.33661711 stress="-0.03287020840667606 -0.010615572483829869 0.00928946811280296 -0.010615572483829869 -0.05127697797698385 0.030284625365318524 0.00928946811280296 0.030284625365318524 -0.10748651231972839" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.25753000       4.53249000       2.51694000       0.96856625      -1.67129239       0.67446108
Cr       1.47055000      -0.29774000       5.07712000       1.26990028       1.42951898       1.29506718
Cr      -0.08669000       1.45567000       2.75932000       0.18273242      -1.31718138       4.03794366
Cr       2.79611000       2.91936000       5.22599000       0.23880548       0.06256442       0.22367247
Cr       2.69908000      -1.65095000       7.80833000       0.28902787       1.47594919       1.36807349
O        2.83580000       1.95429000       1.11161000      -0.36417650       1.82479123      -7.10773349
O        2.74399000       2.60585000       7.12413000       0.01481349      -1.38462778       1.41952960
O        2.80188000       5.58009000       1.88994000      -0.59846628       1.28427737      -0.24249637
O       -0.01178000       4.73163000       5.89593000      -1.25159978       0.71963967      -0.28122601
O        2.83619000       3.43252000       3.36824000      -0.47191183      -0.19045926      -0.86687190
O       -0.01937000       1.02832000       4.83710000      -0.16305972      -0.95684252      -1.50118292
Zn       1.25334000       1.56763000       7.84943000      -0.11463168      -1.27633754       0.98076322
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-85.22795982 magmom=19.8353724 free_energy=-85.23138652 stress="-0.03303508286344357 -0.02046945350109056 0.01377729913383592 -0.02046945350109056 -0.051017597173017 0.01805928353613884 0.01377729913383592 0.01805928353613884 -0.06470007267877867" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.33655000       4.56234000       2.49563000      -0.13757007      -0.92430746       0.56786854
Cr       1.56639000      -0.23180000       5.12115000      -0.83460710      -0.83849651       1.65088594
Cr       2.85276000       1.46834000       2.86677000       0.08229880      -0.07316788      -3.51615748
Cr      -0.17818000       2.92446000       5.16747000       0.34152050      -0.19389674       0.49971033
Cr       2.71903000      -1.62996000       7.77629000       0.07801343       0.11189763       0.87451188
O        2.73970000       1.94474000       0.74601000       0.68439962      -0.16975218       0.37067244
O        2.61226000       2.55916000       6.97126000      -0.15687603      -0.94036245       3.27660097
O        2.90032000      -0.36464000       1.94788000       0.47313600       0.02875998      -0.20474829
O       -0.01613000       4.72115000       5.86348000      -0.27631247       1.26607922      -0.60305412
O       -0.10667000       3.41770000       3.30907000      -0.40442978       0.29422380      -1.21075719
O       -0.01785000       0.93060000       4.73600000       1.02693862       1.43268034      -0.80955434
Zn       1.37626000       3.13263000       0.11902000      -0.87651152       0.00634224      -0.89597869
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.64701481 magmom=19.8233975 free_energy=-84.65065867 stress="-0.03618772900396575 0.00913664197190113 -0.007825083799899624 0.00913664197190113 -0.11115638910089382 -0.0036291598345110495 -0.007825083799899624 -0.0036291598345110495 -0.0330750169500913" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.41131000       4.58694000       2.52979000      -0.70403729       0.17243558      -0.45566691
Cr       1.61602000      -0.18036000       5.20889000      -2.02424422       1.32501912       0.00358336
Cr       2.79594000       1.46722000       2.84682000      -0.16578696      -0.05902808      -5.38945126
Cr      -0.11914000       2.92509000       5.11531000      -0.07962850       0.39638961       2.03589566
Cr       2.75121000      -1.61223000       7.80331000       0.33364174      -3.44633941      -1.20941542
O        2.78574000       1.78312000       0.37321000      -0.46196419       3.10843508       1.90832416
O        2.52410000       2.51141000       7.12586000       0.15064813       0.37335610       0.22968609
O        2.93998000      -0.25774000       1.93136000       0.54300352      -1.39026555       0.53581404
O       -0.11217000       4.81394000       5.75704000       1.52745925      -1.35451099       0.86845765
O       -0.10989000       3.38668000       3.09267000       0.11912818       0.63166253       0.84106551
O        0.05651000       1.01051000       4.58015000       0.69712462      -0.17463622       2.16360479
Zn       1.25669000       3.04887000       0.23252000       0.06465571       0.41748223      -1.53189767
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-85.30197344 magmom=19.7475931 free_energy=-85.30663098 stress="-0.029070970357027947 -0.002772165367000717 0.0005868796472204771 -0.002772165367000717 -0.12309591156780411 -0.024657580155097968 0.0005868796472204771 -0.024657580155097968 0.01037293201276502" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.43940000       4.61086000       2.55393000      -0.65580243      -0.61103181      -0.23158975
Cr       1.57231000      -0.10982000       5.25278000       0.42515077       0.07349308       0.51961884
Cr       2.78655000       1.46087000       2.64223000       0.49476091       0.29759257      -1.01825738
Cr      -0.08307000       2.94888000       5.16220000      -0.08687720       0.29943895       0.43807834
Cr       2.68243000       4.35482000       7.79127000       0.31937174       1.21373280       0.13910240
O        2.78971000       1.78958000       0.36894000      -1.21747058       0.72474975       1.72940598
O        2.54419000       2.63851000       7.14500000      -0.18109134      -2.95959534      -0.00163428
O        0.01482000      -0.34888000       1.93999000       0.07724870      -0.05519955       0.01487072
O       -0.03696000       4.75152000       5.82954000      -0.08245066       1.39813214      -0.18899297
O       -0.11399000       3.40083000       3.03245000       0.36935466      -0.39663178       1.22894198
O        0.10890000       1.10876000       4.65842000      -0.53788143      -0.99811245      -1.14266125
Zn       1.16123000       3.03288000       0.28548000       1.07568687       1.01343164      -1.48688264
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-85.2572778 magmom=19.7091745 free_energy=-85.26248241 stress="-0.025162247904897156 -0.006132424685546879 0.004355908911287991 -0.006132424685546879 -0.04727888876706795 0.017987453552786234 0.004355908911287991 0.017987453552786234 -0.0809674584661122" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.43691000       4.58759000       2.56514000       0.20011075      -1.54572434       0.91682280
Cr       1.53683000      -0.02903000       5.28696000       0.41254116       0.19305861       0.19688238
Cr       2.83845000       1.46655000       2.38388000       0.75364496      -0.15818392       6.02688950
Cr      -0.05617000       2.98906000       5.23604000       0.17202595      -0.37682920      -1.91473263
Cr      -0.28254000       4.24991000       7.78862000      -0.18123743       1.90682150       0.34756821
O        2.59904000       1.77316000       0.64765000      -0.56266100       0.95039211      -3.80672847
O        2.61984000       2.49405000       7.03522000      -0.17210932      -1.63893993       1.82087620
O       -0.04957000       5.63709000       1.90354000      -0.37625086       0.31829039      -0.27952137
O        0.11016000      -1.22827000       5.93578000      -0.69834510       0.08772717      -0.37105095
O       -0.08151000       3.36965000       3.23142000       0.01267226       0.42892233      -0.56636952
O        0.00100000       1.10197000       4.61945000       0.25222880      -0.13836199      -1.07423282
Zn       1.11638000       3.08124000       0.30065000       0.18737983      -0.02717273      -1.29640334
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-85.17509083 magmom=19.5750929 free_energy=-85.18270272 stress="-0.01934818426230777 -0.0009246085735917887 0.006680691792054392 -0.0009246085735917887 0.003549401418153561 0.03486600057371153 0.006680691792054392 0.03486600057371153 -0.06054064822863754" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.43130000       4.48183000       2.59859000      -0.04173082       0.47754942       0.27181145
Cr       1.51991000       0.05396000       5.30718000      -0.75398442      -0.30659454       0.15879834
Cr      -0.08256000       1.48424000       2.38175000      -0.17991864      -0.06672584       1.92996278
Cr      -0.03737000       2.99902000       5.23231000      -0.08815273      -0.38444443      -0.35051227
Cr      -0.25171000       4.22738000       7.80966000      -0.40645726       0.81348976      -0.91187646
O        2.40273000       1.64658000       0.47699000      -0.19388961       0.83360013       0.57284371
O        2.69563000       2.26284000       6.98810000      -0.69996863       1.27020563       0.96536220
O       -0.10307000       5.62080000       1.85844000       0.34574658      -0.68515441       1.10737555
O        0.00584000      -1.11116000       5.99156000       0.23350778      -1.18357809      -0.78138946
O       -0.05582000       3.40063000       3.36447000      -0.14983382       0.33539334      -1.92028729
O       -0.07505000       1.08584000       4.45460000       0.99638643       0.40961986      -0.40618250
Zn       1.10155000       3.15452000       0.30436000       0.93829514      -1.51336084      -0.63590604
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.00294872 magmom=18.6351282 free_energy=-84.01265912 stress="-0.025245528473510977 0.01525102737287427 0.01578511524988544 0.01525102737287427 -0.011193288634461144 0.019873686013531427 0.01578511524988544 0.019873686013531427 -0.048168943054146464" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.41554000       4.37149000       2.62351000       0.29357542       2.94793377      -1.54661673
Cr       1.47213000       0.12198000       5.31196000       0.13249363      -1.15012185      -0.03194148
Cr      -0.00294000       1.51225000       2.50522000      -0.64859873      -0.39263533      -2.41321448
Cr      -0.04156000       2.98377000       5.19303000       0.09065050       0.70051378      -1.61770239
Cr      -0.25349000       4.24205000       7.80556000       0.82416022      -0.88407609      -0.29012240
O        2.27467000       1.39885000       0.23674000      -1.44115749       2.69203222       1.68954915
O        2.65492000       2.37072000       6.90690000      -0.32106952      -0.44164819       2.41293899
O       -0.11490000       5.57985000       1.98186000       0.45020749       0.48016706      -0.42504452
O       -0.08048000      -1.19899000       5.89449000       0.62844634      -0.11608877      -0.55817471
O       -0.06711000       3.47344000       3.27679000      -0.40248644      -2.39277359       0.89537804
O        0.01859000       1.14189000       4.32859000      -0.09546563      -0.47621974       2.67027322
Zn       1.13866000       3.20056000       0.34155000       0.48924420      -0.96708330      -0.78532271
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.89571244 magmom=18.4463156 free_energy=-83.90710013 stress="-0.013004605303500382 0.03505809173020733 -0.0048814163298019336 0.03505809173020733 -0.09150557885234623 -0.023839293841978897 -0.0048814163298019336 -0.023839293841978897 -0.015761356502250617" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.39760000       4.36606000       2.57440000       0.31266700       1.39657053       0.41060878
Cr       1.42351000       0.11446000       5.30177000       2.40236709      -2.68857924       0.80370133
Cr       0.04364000       1.51612000       2.55360000      -0.30435851      -2.83510897      -1.20647759
Cr      -0.07263000       2.99383000       5.09292000      -0.09600696      -0.34618690       2.16432100
Cr      -0.23165000       4.26336000       7.78343000       1.03174170       1.96104211       0.21011457
O        1.94959000       1.32411000       0.27245000      -0.99529706       0.38884573       0.48295600
O        2.57038000       2.57827000       7.02238000      -0.13046646      -1.72215057       0.39634011
O       -0.03954000       5.62852000       2.10083000      -0.36419210      -0.22884662      -0.94386924
O       -0.15322000       4.78169000       5.63011000      -0.15659243       2.23934356       1.41425417
O       -0.12990000       3.22546000       3.23988000       0.03436931       2.53873629      -1.24363456
O        0.10927000       1.18093000       4.59575000      -1.98286029      -0.25476378      -1.19295714
Zn       1.22893000       3.21564000       0.38969000       0.24862871      -0.44890214      -1.29535742
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.11854416 magmom=18.6249514 free_energy=-84.12769203 stress="-0.04608902488736153 -0.013520824807182207 -0.010886504473702029 -0.013520824807182207 -0.11142724309686795 -0.025644452800393777 -0.010886504473702029 -0.025644452800393777 0.010807605307181375" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.38695000       4.43124000       2.53378000       0.69934656       0.33974253       0.69619677
Cr       1.46865000      -0.02170000       5.30011000      -0.08417679       1.28093093      -0.33472229
Cr       0.07031000       1.39744000       2.54330000      -0.12082185       0.50251970       0.50856896
Cr      -0.13377000       3.02430000       5.06375000      -0.28174128       0.16774688       2.01014189
Cr      -0.16594000       4.38376000       7.77994000      -1.81219257      -0.07304704      -0.20772486
O        1.44315000       1.18467000       0.35480000       1.87577040       1.89026296       0.50152610
O        2.53270000       2.62637000       7.15514000       0.04555398      -1.08601607      -0.35169556
O        0.09966000      -0.43190000       2.06240000      -1.04247433      -0.85096371      -1.06977456
O       -0.01609000      -1.15981000       5.53023000      -0.43519713      -2.13578802       1.82594994
O        2.85858000       3.25904000       3.12262000       0.50844688       0.39889862      -0.10806822
O       -0.08267000       1.16016000       4.84114000       0.65113581      -0.19854521      -1.88568666
Zn       1.34677000       3.22346000       0.40732000      -0.00364967      -0.23574157      -1.58471152
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.79671552 magmom=18.9710866 free_energy=-84.80817377 stress="-0.03864732657819095 -0.02758245946563247 -0.003725983897467692 -0.02758245946563247 -0.07860066108511775 -0.00884055754285539 -0.003725983897467692 -0.00884055754285539 0.0008134398499394206" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.40030000       4.48852000       2.53788000       0.23245363       0.07276193      -0.08334747
Cr       1.49955000      -0.09598000       5.26957000      -1.57488439       0.81619166       0.06929642
Cr       0.08017000       1.30968000       2.55347000      -0.12014776       1.54322352       0.64208061
Cr      -0.20523000       3.04794000       5.11654000      -0.08393772      -1.61597486       0.49628873
Cr      -0.11965000      -1.64336000       7.77391000      -1.36490193      -0.58625844      -0.44410736
O        1.39744000       1.27425000       0.44440000       1.23314386       1.18673673       0.59294959
O        2.59472000       2.61047000       7.10838000       0.04688463      -0.85445827       0.74454638
O       -0.10762000       5.57738000       1.87434000       0.11517183       0.36064910      -0.01274485
O       -0.13885000       4.81378000       5.74300000       0.26068761       1.14633277       1.14415982
O       -0.08317000       3.39424000       3.13045000      -0.08547877      -1.59813156       0.49482535
O       -0.16133000       1.15397000       4.78140000       1.43352983      -0.68401821      -1.99333203
Zn       1.43431000       3.23742000       0.37925000      -0.09252082       0.21294563      -1.65061520
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-85.01397756 magmom=19.1376221 free_energy=-85.022174 stress="-0.003762578239963293 -0.00634841066705946 0.012313938272391498 -0.00634841066705946 -0.022008217772141393 0.024390271916767695 0.012313938272391498 0.024390271916767695 -0.0803741669852233" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.41571000       4.51569000       2.54398000      -0.29656745      -1.08491780       0.29734002
Cr       1.46395000      -0.11030000       5.21914000       0.10842503       0.41339490       0.56540919
Cr       0.07313000       1.30461000       2.59227000      -0.19151588       1.39369179      -1.35277151
Cr       2.75428000       3.00363000       5.17817000       0.38306188      -0.64286924      -0.20080674
Cr       2.65103000       4.42726000       7.77636000       0.50683951       0.81817511       1.54294775
O        1.62462000       1.39541000       0.54505000      -0.62943317      -0.08298375       0.34770920
O        2.71158000       2.60597000       7.05638000      -0.00827369      -1.71904375       1.88338069
O        2.85669000       5.55458000       1.76103000       0.79365544      -0.15655981       1.78151375
O       -0.03882000      -1.24840000       5.99654000      -0.07109299       1.34200152      -3.02930554
O       -0.03469000       3.33401000       3.27620000      -0.26954076       0.49588529      -1.29147634
O       -0.03503000       1.08274000       4.51241000      -0.23967610      -0.95156902       0.86902671
Zn       1.49509000       3.28279000       0.31662000      -0.08588183       0.17479476      -1.41296717
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.92564145 magmom=19.2166267 free_energy=-84.93575776 stress="-0.05745614451297828 0.027056271073506853 -0.002247961924573354 0.027056271073506853 -0.024168196219631174 0.02653620226886786 -0.002247961924573354 0.02653620226886786 -0.04743717639697567" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.41809000       4.47157000       2.56160000       0.41559213      -0.83082262       0.61761855
Cr       1.43805000      -0.10174000       5.16179000       0.31476369       0.51662576       0.03894991
Cr       0.04354000       1.35665000       2.57739000      -0.32156575       1.09494794      -1.61655434
Cr       2.75936000       2.93124000       5.21717000       0.50927751       0.20698065      -0.84134443
Cr       2.88200000       0.01707000       0.00030000       2.03322212      -0.79715707      -0.94917273
O        1.72284000       1.28353000       0.62174000      -1.70650983       2.81616080       0.77014416
O       -0.19149000       2.52612000       7.12485000       0.21024830      -0.27755366       0.65759292
O       -0.06114000       5.56421000       1.95915000      -0.41893289       0.22058932      -0.47116718
O       -0.10765000      -1.06321000       5.85765000       0.25721418      -2.88972751       1.42832605
O       -0.07823000       3.33233000       3.26906000      -0.11973731      -0.28995087      -0.30957449
O        0.01391000       0.93407000       4.42279000      -1.12176476       1.63896608       0.99880634
Zn       1.54066000       3.35208000       0.23697000      -0.05180739      -1.40905882      -0.32362476
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-85.27617492 magmom=19.463926 free_energy=-85.28632924 stress="-0.037729571587317476 0.01817712584986935 -0.00955738803151059 0.01817712584986935 -0.05908487299779228 -0.002853479610579523 -0.00955738803151059 -0.002853479610579523 -0.007578697574514003" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.43528000       4.35942000       2.61952000      -0.66051260       1.82908559      -0.40681241
Cr       1.41907000      -0.08905000       5.07183000      -1.14806521      -1.04717803       1.42122235
Cr      -0.01946000       1.46986000       2.49046000      -0.05439775      -0.72467903       0.18081086
Cr      -0.18161000       2.86342000       5.21642000      -0.04022798       1.79754131      -0.68194293
Cr       2.90378000       0.00233000       0.09401000       0.46258511       0.07394900      -0.71070561
O        1.57684000       1.38676000       0.75454000      -0.08037021       1.48508973       0.00613053
O       -0.08823000       2.54180000       7.12088000      -0.17139753      -0.48026113       1.20574294
O        0.09246000      -0.45493000       2.18505000      -0.73672368      -0.74865680      -1.17346965
O        2.72482000       4.79501000       5.87160000       0.27848850       0.50158973      -0.16819914
O        2.85816000       3.27901000       3.18203000       1.18041152      -0.39581748       0.78159731
O       -0.14965000       1.08097000       4.51160000       0.72635082      -0.61027806      -0.50325489
Zn       1.59319000       3.39417000       0.16700000       0.24385900      -1.68038482       0.04888064
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.32249887 magmom=19.3055303 free_energy=-84.33240338 stress="-0.019985275452347934 -0.008216662550865754 0.0010022048750144888 -0.008216662550865754 -0.08919292409138119 -0.021259787889672345 0.0010022048750144888 -0.021259787889672345 -0.017627387482347667" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.43321000       4.31225000       2.67765000      -0.15361898       2.33296247      -0.96029191
Cr       1.34762000      -0.13979000       5.02692000      -1.06175308      -0.61791324       1.68771383
Cr       2.91085000       1.55323000       2.38865000       0.02555721      -2.52280973       1.22149248
Cr      -0.08671000       2.88734000       5.19671000      -0.14581290       0.66681368      -0.60390799
Cr       2.98769000      -0.03084000       0.17880000       0.14492149       0.12788128      -1.30013236
O        1.35599000       1.55180000       0.90176000       0.36287936       0.52433377      -0.63037120
O       -0.06067000       2.60526000       7.07097000       0.07283259      -1.72977366       2.37155019
O       -0.00353000      -0.46497000       2.21795000       0.13659795      -0.48622070      -0.89135836
O        2.69314000       4.63098000       5.92275000      -0.06335924       3.50886393      -0.61810716
O       -0.07302000       3.22805000       3.20195000       0.08114510       1.17455896       0.60711044
O        2.73626000       1.14047000       4.52392000       0.82036481      -2.13058208      -0.75477212
Zn       1.66538000       3.39768000       0.13342000      -0.21975431      -0.84811466      -0.12892585
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.16022587 magmom=19.4173887 free_energy=-84.1694884 stress="-0.08148955662254538 -0.02261289514504942 0.0327041199951081 -0.02261289514504942 -0.028348048473782847 0.026743968931842752 0.0327041199951081 0.026743968931842752 -0.05982654232099503" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.42912000       4.40352000       2.69581000       0.01879844       0.88347066      -0.91943501
Cr       1.22050000      -0.24944000       5.06463000       1.62654979       2.10718996       0.10033809
Cr       2.81470000       1.51898000       2.33685000      -0.61613151      -0.78338295       3.60932283
Cr      -0.01772000       2.99169000       5.17760000      -0.60340933      -1.29403198       1.20107015
Cr      -0.01141000       6.00180000       0.21031000       0.46184757       0.98279137      -3.13595708
O        1.16013000       1.61906000       1.00820000       1.13617386       0.65119126      -1.68768046
O       -0.04232000       2.52635000       7.15245000       0.32881522       0.03610373      -0.23523913
O        2.80906000       5.54936000       2.03703000       1.08801309       0.45828526       0.27769391
O        2.80605000      -1.10856000       5.88729000      -0.94831737      -2.95355249       2.01504317
O        0.00413000       3.32331000       3.29934000      -1.18584780      -0.78010449      -0.88250465
O        2.77553000       0.85292000       4.40271000      -0.42378011       2.15511789      -0.75431075
Zn       1.73265000       3.38267000       0.13311000      -0.88271183      -1.46307821       0.41165893
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.50675218 magmom=19.2960127 free_energy=-84.51538712 stress="-0.029329470465332613 0.0052691119570729425 0.009550933880410298 0.0052691119570729425 -0.014329088011867712 0.024532660500546984 0.009550933880410298 0.024532660500546984 -0.07808086757472177" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.42479000       4.53564000       2.69113000      -0.70367162      -1.02265631      -0.93413516
Cr       1.17253000      -0.29361000       5.09356000       1.41664764       2.17430901       0.46876531
Cr       2.70317000       1.44057000       2.43651000       0.11582881       0.18909070      -0.45557576
Cr      -0.00488000       3.06120000       5.18742000      -0.66401836      -1.21678797      -0.28195490
Cr       0.12665000       5.95999000       0.09978000       0.38067450       2.17221929      -1.42926347
O        1.10846000       1.64621000       0.98986000       0.58726730       0.64918339      -0.53008977
O        0.02389000       2.54745000       7.08613000      -0.18742123      -1.38797861       0.51529724
O       -0.12507000       5.57011000       1.91215000       0.02220643      -0.06195325       1.38310012
O        2.74583000      -1.08141000       6.10340000      -0.33283357      -1.21247933      -0.51527672
O       -0.13284000       3.31175000       3.23793000       0.20360873       0.51215160      -0.06917189
O        2.82325000       0.85266000       4.22449000      -0.62317016       0.09708855       2.10893808
Zn       1.75648000       3.33243000       0.17171000      -0.21511848      -0.89218707      -0.26063309
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.53623098 magmom=19.4080876 free_energy=-84.54555211 stress="-0.023908367150478897 0.03460702602957368 -0.021131132510905756 0.03460702602957368 -0.033634269462184875 0.024404558044590834 -0.021131132510905756 0.024404558044590834 -0.05042183886047628" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.38750000       4.58278000       2.65629000      -0.03022369      -1.15526204      -0.76581839
Cr       1.20741000      -0.24634000       5.12391000       0.36152832       1.46598672       1.11001168
Cr       2.61481000       1.37923000       2.51379000       0.41833041       1.28054034      -0.83607665
Cr      -0.05316000       3.08685000       5.15528000      -0.65878817      -1.64010168      -0.95984028
Cr       0.06896000       4.31090000       7.82698000       0.53159737       0.64416611       3.26181709
O        1.12422000       1.63398000       1.00332000       0.24311692       0.40700823      -0.48446952
O        0.04605000       2.49229000       7.01402000      -0.22222035      -1.20081517       1.29019622
O       -0.03450000       5.65533000       2.00006000      -1.28771892      -0.29848094      -0.77954107
O        2.68038000      -1.21234000       6.15046000       0.03050219       0.75746185      -3.36606312
O        2.76284000       3.34528000       3.12066000       0.99237205      -0.29981525       0.97404189
O        2.81571000       0.93538000       4.38194000      -0.44905257       0.25352943       1.32539943
Zn       1.76172000       3.27389000       0.21546000       0.07055645      -0.21421759      -0.76965728
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.99212458 magmom=19.723328 free_energy=-84.99929185 stress="-0.04604712163579214 0.011195414249050562 -0.0010904040149628928 0.011195414249050562 -0.06592899008054232 0.003648750296381806 -0.0010904040149628928 0.003648750296381806 0.003440476866556459" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.34441000       4.54542000       2.59083000      -0.42959515      -0.67117692      -0.02586236
Cr       1.25888000      -0.13465000       5.18718000      -0.05058796       1.53989661       0.31354461
Cr       2.57006000       1.38859000       2.53245000       0.58367718       1.10720379       1.13069060
Cr      -0.16239000       3.04312000       5.06402000      -0.12991108      -1.86201238       1.26288134
Cr       0.23228000       4.33677000       7.84617000      -0.71559819      -0.01155756      -0.13258301
O        1.15354000       1.55266000       1.04851000       0.34113092       1.12648135      -1.03821337
O        0.00868000       2.37620000       7.05926000      -0.03138534       0.87439999       1.12290663
O        2.95916000      -0.40850000       2.02002000      -0.13873363      -1.00176488      -0.96784278
O        2.66392000       4.84378000       5.75368000       0.41382810      -0.72587459       1.57043088
O        2.78667000       3.34644000       3.12505000       0.21490790      -0.27106574      -0.26452992
O        2.76286000       1.07717000       4.75440000       0.08022816       0.36548355      -2.01655020
Zn       1.76563000       3.23677000       0.23754000      -0.13796090      -0.47001321      -0.95487243
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.55922427 magmom=19.7369152 free_energy=-84.56404316 stress="-0.040492505038305954 -0.02784212710439271 0.010754803325863137 -0.02784212710439271 -0.10989210719607576 -0.007443269190911914 0.010754803325863137 -0.007443269190911914 -0.004978647370361129" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.29263000       4.47980000       2.53985000      -1.04515013      -0.86130661       0.72772807
Cr       1.30855000       0.00225000       5.23225000       0.16005930      -0.73793563       0.41915075
Cr       2.57885000       1.42940000       2.55849000       0.50310337      -1.08752762       0.39648556
Cr       2.73884000       2.95309000       5.03860000       0.28064387       2.37962103       2.63382143
Cr       0.54735000       5.99590000       0.02343000      -0.81035717       0.13532476      -0.46803678
O        1.20190000       1.51996000       1.07321000       0.29573826       1.75181401      -1.17474341
O       -0.03524000       2.50605000       7.13126000      -0.05027289      -0.39550888       0.52614498
O        2.69596000       5.57477000       1.93291000       1.38039484       0.89850773      -0.63136572
O       -0.16259000       4.77748000       5.60502000      -0.84056183       1.05264197       1.33657160
O        2.81647000       3.30294000       3.15248000      -0.56165705       0.26133465      -0.79462987
O        2.73649000       1.18776000       4.78561000       0.91538360      -2.89859485      -2.05383449
Zn       1.75667000       3.22379000       0.23280000      -0.22732417      -0.49837056      -0.91729213
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-85.12062917 magmom=19.8146038 free_energy=-85.12612966 stress="-0.03793754777775372 -0.010828298968273151 0.0033428259159878015 -0.010828298968273151 -0.056360437780518635 0.011681550764768218 0.0033428259159878015 0.011681550764768218 -0.02698656747244929" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.20258000       4.38954000       2.51921000      -0.08569101       0.79207545       0.10351506
Cr       1.37211000       0.07389000       5.27187000       0.67844068      -1.61648008       0.22629589
Cr       2.63779000       1.40346000       2.55706000       0.18853297      -0.97923172      -0.75012068
Cr       2.66240000       2.95440000       5.13765000       0.58151809       0.43835767       0.23459871
Cr       0.60574000       5.98377000       0.05100000      -0.06503483       2.42044059      -0.32148884
O        1.25221000       1.60821000       1.09322000       0.02220013       1.00586596      -1.10193097
O       -0.10261000       2.68512000       7.14071000      -0.53104582      -3.04200911      -0.01153247
O        2.73067000       5.57038000       1.79100000      -0.27045615      -0.45830370       0.86151454
O       -0.10240000       4.87353000       5.71171000      -0.89304689      -0.24269030       1.15995629
O        2.69425000       3.27845000       3.15227000      -0.09277739       0.27549546       0.40677028
O        2.85739000       1.01926000       4.48903000       0.43925910       1.47250188       0.23717717
Zn       1.72650000       3.22721000       0.19220000       0.02810110      -0.06602209      -1.04475498
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.73829304 magmom=19.4978054 free_energy=-84.74614983 stress="-0.034958022113712774 0.022874127286728663 -0.0158184036272763 0.022874127286728663 -0.010149852425059178 0.03907728641598713 -0.0158184036272763 0.03907728641598713 -0.06665121835736128" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.08488000       4.31272000       2.51282000       0.14443607       0.73504804       0.34393692
Cr       1.46797000       0.04068000       5.30456000       0.12258721       0.11131685      -0.99286689
Cr       2.73234000       1.32644000       2.46610000      -0.59230656       1.24083737      -0.82062629
Cr       2.64351000       3.00972000       5.27695000       0.34608617       0.26754391      -3.02420149
Cr       0.63656000       6.05581000       0.06225000      -0.58311338       0.29391643      -0.48265163
O        1.27483000       1.67600000       1.11999000      -0.05258233       0.45161028      -1.25336612
O       -0.22976000       2.58299000       7.08965000       1.18107668      -0.43716756       1.95247416
O        2.79085000       5.56099000       1.79051000      -1.12571017      -0.71751911       0.23330222
O       -0.06890000      -1.06035000       6.05388000       0.47678921      -0.46861052      -0.15615204
O        2.51908000       3.26244000       3.21667000       0.93609732      -0.19461097       0.44138479
O        0.05867000       1.01320000       4.24158000      -0.07280802      -0.46859815       3.86027561
Zn       1.67782000       3.25324000       0.09102000      -0.78055219      -0.81376656      -0.10150924
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.41195305 magmom=19.4001333 free_energy=-84.41701914 stress="-0.06049549760725107 0.03376085187349153 -0.02314274775866209 0.03376085187349153 -0.017733488194212454 0.036036794371129055 -0.02314274775866209 0.036036794371129055 -0.048479879303953456" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.98874000       4.27368000       2.55021000       1.45098865       0.71151329       0.36954406
Cr       1.55941000      -0.02273000       5.28634000       0.29507031       0.23673100       0.43536591
Cr       2.80842000       1.30826000       2.36220000      -1.06186441       0.80687694       3.11437164
Cr       2.66841000       3.07838000       5.27954000       0.59842356      -0.88476350      -0.97430691
Cr       0.71977000       0.03269000       0.05997000       0.06584626      -1.98855198       1.58955990
O        1.25681000       1.61939000       1.08182000       0.88263862       1.52727497      -0.95060023
O       -0.12315000       2.53303000       7.18152000      -0.12763809       0.60780360      -0.04580970
O        2.70537000       5.50734000       1.85289000      -1.07777715      -0.28905413      -0.32697826
O       -0.05799000      -0.92756000       6.32150000       0.36680004      -0.12175936      -2.80213128
O        2.51377000       3.22392000       3.26176000      -0.01494582      -0.35287876      -0.10626768
O        0.18024000       0.99936000       4.49170000      -1.56452214       0.95910485      -0.70586188
Zn       1.37742000       1.60005000       7.85078000       0.18698018      -1.21229693       0.40311443
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.49116129 magmom=19.5424931 free_energy=-84.50002941 stress="-0.04208730783771527 0.001165741526715954 0.00222189335044877 0.001165741526715954 -0.04182200540820675 0.017189975488624984 0.00222189335044877 0.017189975488624984 -0.0230855251972979" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.96807000       4.28063000       2.65068000       1.14835279       1.31548940      -1.09489429
Cr       1.63499000      -0.07439000       5.27002000      -1.06515629       1.44660107       0.12946375
Cr       2.83323000       1.33449000       2.42494000      -0.92848731      -0.54935775       1.56195704
Cr       2.74077000       3.11129000       5.19414000       0.45068653      -1.15036975       0.20526968
Cr       0.66446000      -0.00707000       0.11385000      -0.03284727       0.60727751       0.49965317
O        1.31720000       1.62396000       0.99556000       0.41310261       1.33017564       0.07913290
O       -0.04631000       2.74719000       7.17714000      -1.28134645      -2.01077136      -0.78242213
O        2.50812000       5.45677000       1.86300000       0.41984352       0.05681859       0.45547737
O        0.10043000      -0.83421000       6.21881000       0.42556300      -2.05928178      -0.08404788
O        2.55782000       3.13503000       3.18255000      -0.85457428       0.40662987       0.56451493
O        0.06377000       1.07915000       4.68224000       0.52502102       1.06228030      -1.54889113
Zn       1.29411000       1.55844000       7.77663000       0.77984211      -0.45549175       0.01478658
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.38449048 magmom=19.72834 free_energy=-84.39144234 stress="-0.028066665532509562 -0.02369307387661514 0.024185712440774124 -0.02369307387661514 -0.0552469037438597 0.012815861649352561 0.024185712440774124 0.012815861649352561 -0.021499716581059727" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.01052000       4.34850000       2.75193000      -0.01982472       0.59151104      -1.84746740
Cr       1.67585000      -0.07543000       5.26617000       0.81895217       2.14720259      -0.19321559
Cr       2.79428000       1.33736000       2.58484000      -0.83259757      -0.94339433      -0.39220591
Cr      -0.15755000       3.11038000       5.07376000      -0.04468440       0.52310358       1.23205736
Cr       0.47830000       6.04391000       0.19300000      -0.11108123       0.92005554      -0.53494802
O        1.41072000       1.66818000       1.03013000      -0.18686724       0.23079873      -0.56013366
O       -0.24821000       2.81195000       7.00623000      -0.34536050      -2.60635011       1.41038647
O        2.44882000       5.46693000       1.93842000       1.28222558       0.52175325       0.41990563
O        0.30265000      -0.99226000       6.07091000      -1.80226831      -1.62175168       0.29577100
O        2.54874000       3.14328000       3.10040000      -0.26099455       1.49804930       0.83216392
O       -0.04848000       1.25097000       4.63380000       1.45602134      -1.80832522      -0.52907128
Zn       1.25277000       1.49806000       7.68787000       0.04647942       0.54734731      -0.13324251
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.54562981 magmom=19.6752698 free_energy=-84.55149592 stress="-0.04547664678418456 -0.011706926138164755 0.004408869682839901 -0.011706926138164755 -0.04500734859930369 0.010178642740309796 0.004408869682839901 0.010178642740309796 -0.0380836192076833" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.06890000       4.43441000       2.77983000       1.02045097       1.18720953      -1.98493029
Cr       1.71759000      -0.03492000       5.27510000      -0.64577567      -0.01041291       0.55522727
Cr       2.70121000       1.31406000       2.69012000      -0.69747317       1.73227614      -2.63819500
Cr      -0.05552000       3.15140000       5.00772000      -0.31744417      -1.78864359       2.70799347
Cr       0.48771000      -0.03479000       0.22231000      -0.49058813      -0.07180992      -0.79884481
O        1.42637000       1.60469000       1.12831000      -0.57482493       0.56182631      -1.67895328
O        2.57786000       2.56333000       6.99876000       1.34060009       0.32255789       0.57344592
O        2.65376000       5.57169000       2.09271000      -0.10586996      -0.24006618      -0.45787230
O        0.26534000      -1.26232000       5.99239000       0.04194466       1.94315912      -0.12561019
O        2.58986000       3.32397000       3.13077000      -0.19170763      -1.54531682       0.15691262
O        0.02606000       1.19555000       4.50526000       1.63599277      -1.03421253       2.34666224
Zn       1.21490000       1.46279000       7.58735000      -1.01530484      -1.05656704       1.34416435
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-85.13722398 magmom=19.7541639 free_energy=-85.14289046 stress="-0.05354915853606743 0.02363797713581017 -0.01095441987615352 0.02363797713581017 -0.05472336671984473 0.005324886188727489 -0.01095441987615352 0.005324886188727489 -0.00826013765785191" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.17776000       4.51848000       2.74925000       1.87047808      -0.89832022      -0.73766513
Cr       1.71075000      -0.05300000       5.30625000       0.43892341       0.23759438       0.26296655
Cr       2.60374000       1.36194000       2.65723000       0.38195219       1.14642333       0.35284662
Cr      -0.00105000       3.18230000       5.05432000      -0.03157325      -2.95000852       2.22729996
Cr       0.27615000       6.04738000       0.18514000      -0.23071686      -0.05049876      -0.41495371
O        1.32088000       1.53627000       1.10539000      -0.09778645       1.10798961      -1.69378266
O        2.70025000       2.51824000       7.08008000      -0.35951404       0.41038682       0.23153011
O        2.93165000      -0.44481000       2.16010000      -1.65970536      -0.42302947      -1.24488601
O        0.18862000      -1.20394000       5.96161000       0.34212745       0.70677205       0.80439188
O        2.69382000       3.29847000       3.18123000      -0.41049751       0.20108987      -0.48407583
O        0.25441000       1.03952000       4.62026000      -0.66560024       1.28295101      -0.59418775
Zn       1.14367000       1.39233000       7.54182000       0.42191259      -0.77135010       1.29051596
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-85.05243258 magmom=19.5878561 free_energy=-85.0629614 stress="-0.034074762558163024 0.0035713619308356346 0.002548056697994729 0.0035713619308356346 -0.060445063523423506 0.006775140392811304 0.002548056697994729 0.006775140392811304 -0.010449468062790998" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.35998000       4.54112000       2.72303000      -1.62177624      -0.95689912      -0.68322363
Cr       1.69833000      -0.10679000       5.33510000       0.55641931       2.07493041      -0.62468403
Cr       2.55373000       1.44790000       2.60510000       0.49751338      -0.86674670       0.05091138
Cr       0.02447000       3.15099000       5.17877000       0.00447333      -1.57337986       0.43693259
Cr       0.17208000       6.03682000       0.11896000       0.22764433       1.98081647       1.33973316
O        1.18061000       1.56071000       1.00909000       0.40267025       0.91684040      -0.41745514
O       -0.18277000       2.71101000       7.15691000      -0.75472273      -2.99535371      -0.72684206
O        2.75451000       5.62772000       2.04187000       0.94877795       0.34798333      -0.02972915
O        0.17346000      -1.06104000       6.07697000       0.38073077      -1.32058349      -0.04858251
O        2.80521000       3.27708000       3.18091000       0.17164060       1.31634894       0.69033560
O        0.31248000       1.10612000       4.64408000      -1.09775934       0.48873920      -0.61366867
Zn       1.09309000       1.28647000       7.53457000       0.28438840       0.58730412       0.62627245
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.77877924 magmom=19.2517048 free_energy=-84.79177286 stress="-0.02283091613316344 -0.00973091087311914 0.022483800594976205 -0.00973091087311914 -0.03995003419662931 0.024468379472685913 0.022483800594976205 0.024468379472685913 -0.0522226320143293" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.47885000       4.50349000       2.70605000      -1.90732739       0.75966411      -1.16174380
Cr       1.69629000      -0.08549000       5.34259000       0.12368672       1.81843468      -0.92643914
Cr       2.56253000       1.49750000       2.54953000       0.64903328      -0.12608074       0.41669935
Cr       0.03716000       3.07587000       5.30769000      -0.01849476      -0.06216571      -1.79515592
Cr       0.18535000       0.01409000       0.10235000       0.42716849       0.49446896       0.69053461
O        1.07509000       1.61358000       1.07002000       0.43963092       0.74312319      -0.05466357
O       -0.17478000       2.67886000       7.15350000      -0.70451959      -2.24476065       1.13994991
O        2.78091000       5.65287000       1.91185000       0.63269783      -0.00510535       1.69252049
O        0.21029000      -1.11049000       6.12936000      -0.08228449       0.23692686      -1.72158084
O       -0.06996000       3.41663000       3.24390000       0.02778270      -0.90246673       0.89748353
O        0.12058000       1.23821000       4.53112000       0.14839276      -1.95518127       0.53013261
Zn       1.07759000       1.20282000       7.51415000       0.26423354       1.24314265       0.29226277
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.58858829 magmom=18.6339916 free_energy=-84.59203025 stress="-0.03869026009694724 -0.027450182869376696 0.045113795278019335 -0.027450182869376696 -0.02139406757345189 0.01464205227154442 0.045113795278019335 0.01464205227154442 -0.03204800601469369" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.52619000       4.48394000       2.66827000      -0.47368971       0.74413761      -0.31381186
Cr       1.68278000       0.02050000       5.31806000      -1.68142581      -1.68245318      -0.15605484
Cr       2.64012000       1.53749000       2.51641000      -0.79010868      -0.11680452       2.58684111
Cr       0.03702000       2.97435000       5.36775000      -0.29093647      -0.26792559      -1.17457440
Cr       0.11026000       0.10676000       0.10317000       0.75889452      -0.77961733      -0.61587871
O        1.00129000       1.72090000       1.35008000       2.12228703       1.06029188      -2.60700758
O        2.73802000       2.51320000       7.28338000      -0.66637447       0.58468694       0.58963236
O        0.01143000      -0.40574000       2.00551000      -0.13308547       0.03401673      -0.04808995
O        0.19563000      -1.19430000       5.88295000      -0.36399237       0.32873469       0.93562871
O        0.05212000       3.46192000       3.41282000      -0.87099570      -1.06579224      -0.36238357
O       -0.13602000       1.13386000       4.45434000       1.96756150       0.57187199       0.25939654
Zn       1.09402000       1.15154000       7.45615000       0.42186563       0.58885303       0.90630219
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.56866151 magmom=18.4179836 free_energy=-84.57576034 stress="-0.003424405174044093 -0.016678598728183364 0.0163396708952901 -0.016678598728183364 -0.0061777021905723714 -0.010935314235987134 0.0163396708952901 -0.010935314235987134 -0.0038884704776738182" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.54940000       4.50605000       2.63130000      -0.53812887      -0.86324246       0.70211512
Cr       1.57948000       0.02831000       5.28192000      -1.24555829      -2.24040241      -0.72663055
Cr       2.72925000       1.56800000       2.60984000       0.74255449       0.29204021      -0.24046469
Cr      -0.00323000       2.85643000       5.37559000      -0.43187662       1.03133151       0.64595486
Cr       0.07941000       0.14967000       0.05836000       0.56449625      -0.77314522       0.03467707
O        1.19875000       1.99908000       1.39311000       0.18023714      -0.38560199      -0.54613853
O        2.56337000       2.61238000       7.47932000       0.28396936      -0.22552940      -0.96922311
O        0.10347000      -0.40312000       2.10888000      -0.23032782       1.24194636      -1.30858416
O       -0.03042000       4.83207000       5.71018000      -0.16047438       0.58100602       1.61933553
O        0.02732000       3.35997000       3.49222000      -0.29270409       0.38509890      -1.60884677
O       -0.10023000       1.10620000       4.46235000       1.28866460      -0.57131805       1.00628596
Zn       1.14217000       1.11677000       7.40650000      -0.16085177       1.52781654       1.39151928
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.36593915 magmom=18.1806718 free_energy=-84.37410114 stress="-0.011914492461179722 0.01912945012560253 -0.022970049033435504 0.01912945012560253 -0.04002366803229289 -0.02737223211265074 -0.022970049033435504 -0.02737223211265074 0.00575105570782774" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.54606000       4.50504000       2.63404000      -1.03947652       0.46454997      -0.81654484
Cr       1.41379000      -0.10557000       5.22306000       1.96517308      -1.50009876       0.82347744
Cr       2.85805000       1.60018000       2.69664000       1.08137581      -0.74153775      -1.95741241
Cr      -0.08692000       2.79983000       5.40473000      -0.30613612       2.43844959       0.38140495
Cr       0.08652000       0.13739000       0.00295000       0.53966968       1.75164393       0.73681745
O        1.47262000       2.20118000       1.43006000      -0.82664890      -0.74515063       0.37982998
O        2.48944000       2.81315000       7.46158000      -0.22168734      -3.18449772      -1.27169742
O        0.11117000      -0.29002000       2.00366000      -0.16610516      -0.12523271       0.18894244
O       -0.19290000       4.83098000       5.80332000       0.13970722      -0.53205356       0.27774843
O       -0.07161000       3.36016000       3.35477000       0.77182201       0.89286891       1.50799388
O        0.13847000       1.06197000       4.61539000      -2.11744856       0.19034439      -1.35011790
Zn       1.18981000       1.13802000       7.39745000       0.17975480       1.09071433       1.09955801
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.88098029 magmom=18.4302965 free_energy=-84.88798717 stress="-0.01604354776264627 0.004570245755017823 -0.004408582542212565 0.004570245755017823 0.004506006813652789 -0.005208752793954138 -0.004408582542212565 -0.005208752793954138 -0.052477016097025805" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.49746000       4.52044000       2.61280000      -0.42573699       0.73241496      -0.82647266
Cr       1.34950000      -0.27998000       5.21202000       0.51030471       1.40981703       0.18844825
Cr       0.00597000       1.60901000       2.66730000       0.59463202       0.33861495       0.14849506
Cr      -0.17514000       2.85798000       5.43785000       0.35058182       0.54582518      -2.96162267
Cr      -0.09857000      -1.50432000       7.84393000      -0.08069140      -0.02968994       0.71263847
O        1.57176000       2.23200000       1.59251000      -0.88925184       0.04991974      -1.17207044
O        2.48798000       2.69302000       7.24945000      -0.00070371      -1.22743343       2.25868277
O        0.06564000      -0.25264000       1.90649000       0.17161736      -0.51673869       0.73360379
O        2.73672000       4.76661000       5.91754000       0.34154573       0.15343084      -0.82229222
O       -0.04324000       3.51657000       3.42986000       0.53415844      -0.72648362       0.77766173
O        0.01167000       1.04074000       4.60040000      -0.89183819      -0.70865665      -0.12487733
Zn       1.23378000       1.18963000       7.42749000      -0.21461794      -0.02102037       1.08780524
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.83471752 magmom=18.5646355 free_energy=-84.84230982 stress="-0.03044380441380112 -0.02488051535173169 0.02796023056286505 -0.02488051535173169 0.013055522985696535 -0.0007638448059421341 0.02796023056286505 -0.0007638448059421341 -0.048333696007455816" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.43759000       4.56488000       2.57505000       1.04920986       0.01715302      -0.05735007
Cr       1.32726000      -0.35515000       5.23884000      -0.28244968       2.75034418      -0.84519550
Cr       0.15446000       1.62323000       2.64653000      -1.69882530      -0.37125255       1.61917894
Cr       2.76932000       2.92184000       5.35583000      -0.03815782      -2.41757263      -0.47862637
Cr      -0.08802000      -1.49138000       7.84771000      -0.25915095      -0.84604492       0.13694194
O        1.55781000       2.26869000       1.65063000       1.28018622       0.46909885      -1.48798124
O        2.61084000       2.51074000       7.28823000       0.82439085       0.45122070       0.50130653
O        0.05375000      -0.31149000       1.90723000       0.20129239       0.64754243       0.15941324
O        2.73761000       4.71985000       5.89165000      -0.17248886       0.67193098       0.80693490
O        0.05762000       3.57790000       3.56539000      -0.49412842      -0.59990868      -1.41648404
O        2.72008000       0.97570000       4.52181000       0.30693268      -0.30040804       0.30064963
Zn       1.25374000       1.20406000       7.48343000      -0.71681098      -0.47210334       0.76121205
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.90520386 magmom=18.5635794 free_energy=-84.91243803 stress="-0.02336349237907941 -0.015804879356781588 0.02094975174662092 -0.015804879356781588 0.021775233146630123 -0.006507635334732255 0.02094975174662092 -0.006507635334732255 -0.03233831639868103" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.43189000       4.61296000       2.55532000       1.36953846      -0.61786499      -0.07722185
Cr       1.28477000      -0.27805000       5.25985000      -1.51525926       0.27191242       0.33552021
Cr       0.22265000       1.62505000       2.70316000      -0.60624078       0.23454776      -0.86201510
Cr       2.70113000       2.87756000       5.23905000       0.03580599      -0.74647209       1.65925497
Cr      -0.09816000      -1.53647000       7.83911000      -0.16324875      -0.71300508       0.48961456
O        1.69722000       2.38215000       1.60469000      -0.07644305      -1.00776023       0.31593274
O       -0.09065000       2.53662000       7.38165000      -0.79929627       0.15277172      -0.94558768
O        0.09350000      -0.29336000       1.92980000      -0.18389630       1.00776895       0.04331537
O        2.71112000       4.73618000       5.91423000      -0.44295821      -0.22054837      -0.50609432
O        0.04017000       3.52138000       3.43229000      -0.28118192      -0.29446511       0.05959055
O        2.50641000       0.89846000       4.48295000       1.91727248       1.73860027      -0.74079838
Zn       1.24294000       1.16435000       7.55649000       0.74590760       0.19451473       0.22848891
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.26177061 magmom=18.1807211 free_energy=-84.26589305 stress="-0.010234353889031609 0.0062067807574389495 0.0005172926500364023 0.0062067807574389495 -0.03738118376118549 -0.046721374078360293 0.0005172926500364023 -0.046721374078360293 -0.03608602973567994" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.50198000       4.63496000       2.54820000       0.03465068      -0.16506055      -0.01767187
Cr       1.16329000      -0.13418000       5.31829000      -0.10770305      -0.37803636      -0.51958497
Cr       0.25444000       1.64788000       2.70982000       0.74816164       0.03475752      -1.73544675
Cr       2.63036000       2.78084000       5.19272000       0.31683700       2.98301015       1.69503285
Cr      -0.23328000       4.42779000       7.82168000      -0.85150372       2.50852348       0.28292822
O        1.84421000       2.33780000       1.68481000      -1.59850707      -0.77002755      -1.70218295
O        0.15640000       2.75274000       7.27228000       0.54235602      -3.40315982      -0.73778164
O        0.15023000      -0.15523000       1.94532000       0.07142629      -1.02780466       0.14927034
O        2.58154000       4.73343000       5.83801000      -0.32508351       0.46954065      -0.35715191
O       -0.05032000       3.45836000       3.27551000       1.34919061       1.39090703       2.07868246
O        2.58862000       1.06125000       4.40481000      -0.34634953      -2.07548268       0.79078684
Zn       1.26207000       1.08946000       7.64058000       0.16652466       0.43283280       0.07311939
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.32371975 magmom=18.5287387 free_energy=-84.32705973 stress="-0.04127561707708574 0.015316284229479627 -0.005143570773043202 0.015316284229479627 -0.006454741846648722 -0.0009630551463355869 -0.005143570773043202 -0.0009630551463355869 -0.04826710187007118" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.59360000       4.64143000       2.55622000       0.12434503       0.38644922       0.58740973
Cr       1.01523000      -0.00939000       5.37420000       1.24502096      -1.70630610      -0.57828550
Cr       0.29716000       1.68616000       2.61543000      -1.43065139      -0.62032604       1.84820971
Cr       2.58789000       2.81836000       5.23044000      -0.10553799       2.29724083       0.02569517
Cr      -0.29820000       4.35920000       7.79448000      -0.49564922       0.71007322      -0.88989663
O        1.74746000       2.13644000       1.61146000       1.08679345       0.75208829      -0.86205080
O        0.37568000       2.70664000       7.01046000       0.66964232      -1.19834815       1.27061675
O        0.22676000      -0.21233000       1.91876000      -0.07588373      -0.31035742      -0.43011188
O        2.39727000       4.81557000       5.70457000       0.18542914      -0.16427985       1.60871091
O        0.05671000       3.63542000       3.44441000       0.62717937      -1.35093985      -0.86197264
O        2.71296000       1.03446000       4.50136000      -1.59859041       0.23766050      -0.45529912
Zn       1.29814000       0.99701000       7.71264000      -0.23209752       0.96704535      -1.26302570
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.54126835 magmom=18.519146 free_energy=-84.55103386 stress="-0.0374330097452387 0.00415639416001145 -0.011980563678688277 0.00415639416001145 0.01047542881484543 0.005422701153672957 -0.011980563678688277 0.005422701153672957 -0.05140084315353405" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.68381000       4.67045000       2.60315000       0.40555414      -0.21156393       0.31801974
Cr       0.94616000      -0.00223000       5.40593000       0.35369222      -0.42366542      -1.20695644
Cr       0.27075000       1.68091000       2.60532000       0.01707034      -1.03829186       2.17628254
Cr       2.56893000       2.97201000       5.28319000      -0.70714118      -0.36508587      -1.14599016
Cr       2.63922000       4.34851000       7.71743000       0.13070724      -0.10169182       0.36175725
O        1.77579000       2.06339000       1.57638000       0.09288455       0.65461112      -0.36136662
O        0.59559000       2.60610000       6.87060000       0.61083021       0.44167606       1.17888944
O        0.27252000      -0.37166000       1.81316000       0.03459482       1.02510521      -0.05663895
O        2.29969000       4.85085000       5.81237000       0.64751801      -0.26608496       0.53516431
O        0.24085000       3.61900000       3.49142000      -0.36910109      -1.15332763      -0.36731883
O        2.57756000       1.08125000       4.57740000      -0.97845664       0.62965264      -0.49278551
Zn       1.31809000       0.92414000       7.68962000      -0.23815262       0.80866646      -0.93905677
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.43464332 magmom=18.0007841 free_energy=-84.44071003 stress="0.002080698230595477 -0.015029121700687846 -0.0021785960765406272 -0.015029121700687846 -0.000690615913149143 -0.019059149056083892 -0.0021785960765406272 -0.019059149056083892 -0.041137493272801605" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.78082000       4.69210000       2.66093000      -0.46572042      -1.24983103      -0.44630350
Cr       0.91431000      -0.04001000       5.38582000      -0.31476835       0.94187786      -1.27704885
Cr       0.24363000       1.61454000       2.70555000       1.16923712      -0.56316760       0.40652360
Cr       2.53457000       3.08830000       5.29480000      -0.89559381      -2.09624018      -0.69301800
Cr       2.58608000       4.33786000       7.67036000       0.39501356      -0.23528582       2.68787677
O        1.82242000       2.12511000       1.64381000      -0.91933647       0.27533833      -0.62423385
O        0.82534000       2.74839000       6.82919000       0.66984329       0.44603033       0.10060486
O        0.19228000       5.68035000       1.74188000       0.47590440       0.82173908       1.10034483
O        2.45222000      -1.22175000       5.91118000      -0.30359511       1.20896852      -2.21618266
O        0.32157000       3.43795000       3.44979000      -0.17181687       1.12213126       0.80822949
O        2.30120000       1.23904000       4.59494000       0.53101266      -1.20460929      -0.64219324
Zn       1.31997000       0.86656000       7.60095000      -0.17018000       0.53304853       0.79540056
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.58798049 magmom=18.001843 free_energy=-84.59582184 stress="-0.00922243718836819 -0.038019143706880885 0.03845734400320617 -0.038019143706880885 -0.003949440397426626 -0.010948109697944235 0.03845734400320617 -0.010948109697944235 0.009069781384491915" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.85489000       4.64472000       2.68607000      -0.93030971      -1.29137298      -0.14667602
Cr       0.87597000      -0.02109000       5.28702000       0.20818133       1.10278384      -0.73314756
Cr       0.27446000       1.53437000       2.80897000      -0.15137939       1.33897198      -1.13775603
Cr       2.46383000       3.08672000       5.27432000      -0.41567031      -0.44748512       0.05744746
Cr       2.56331000       4.32047000       7.74674000       0.24524384       0.74657475      -0.27024402
O        1.71905000       2.21659000       1.69290000       0.67090778      -0.38790912      -0.19508684
O        1.11670000       3.05608000       6.76507000      -0.45430116      -1.02227591       0.78456509
O        0.35374000      -0.33681000       1.87025000       0.30746009       0.31021670       0.26812155
O        2.46876000      -1.09374000       5.69947000      -1.13858462      -1.60899236       1.08279948
O        0.31367000       3.45550000       3.53786000       0.46558960       0.32750436       0.02940639
O        2.17362000       1.20699000       4.55821000       1.26064153       0.29398014      -1.04553427
Zn       1.31071000       0.82541000       7.54434000      -0.06777897       0.63800373       1.30610477
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.99750274 magmom=18.0008107 free_energy=-84.0005152 stress="-0.023043620372868195 -0.027251786315667603 0.04363025830766136 -0.027251786315667603 -0.012944454900137313 0.003784803548670032 0.04363025830766136 0.003784803548670032 -0.015881482964902344" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.88729000       4.52589000       2.69282000      -0.78291156       0.50014537      -0.19701639
Cr       0.84124000       0.04574000       5.14766000      -0.34663801      -0.90303061       0.38726352
Cr       0.29876000       1.53783000       2.81538000      -0.10753055       1.84172017      -1.20470331
Cr       2.36795000       3.04705000       5.25166000       0.15994905       0.49858134      -0.14153663
Cr       2.56179000       4.32753000       7.82593000       0.88884909       0.77216330      -0.35495166
O        1.72350000       2.22708000       1.77637000       1.20887973       0.10746950      -1.05583176
O        1.32956000       3.25218000       6.85865000      -1.80188431      -2.20496759       1.95805185
O        0.41345000      -0.27579000       2.06995000      -0.11035076      -0.50925710      -0.94614798
O        2.36034000      -1.12374000       5.57255000       0.56946216       0.92342245       0.71123958
O        0.32861000       3.57988000       3.62960000       0.73690980      -1.46606988      -0.67134118
O        2.29791000       1.19511000       4.41776000      -0.47314173      -0.03353126       0.52160399
Zn       1.29537000       0.80427000       7.55053000       0.05840707       0.47335430       0.99336998
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.41547139 magmom=18.0010147 free_energy=-84.41897743 stress="-0.03342139943551472 -0.00789933194361589 0.0032906163350252277 -0.00789933194361589 -0.002190136901540787 0.007951787265275767 0.0032906163350252277 0.007951787265275767 0.009952107216517935" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.88959000       4.42142000       2.68598000      -0.13994878       1.67121582      -0.64379580
Cr       0.79365000       0.06545000       5.01985000       1.42918474      -0.72356169       0.97478426
Cr       0.32610000       1.64457000       2.71381000       1.83704735      -0.79722969       1.09136942
Cr       2.25564000       3.05138000       5.23930000       0.01466041       0.81911963       0.85056151
Cr       2.82922000       6.02955000       0.03643000       0.85776001      -0.13808503      -0.49806445
O        1.92230000       2.26031000       1.75259000      -1.28880694       0.66105888      -1.79755912
O        1.27347000       3.11464000       7.29068000      -0.33177249      -0.66046937      -0.27304487
O        0.40972000      -0.34628000       2.12233000      -0.08704279       0.44867830      -1.02000546
O        2.33516000      -1.05497000       5.51070000      -0.19689392      -1.15210624       1.14534355
O        0.40977000       3.47868000       3.59165000      -0.30398412      -1.12217742       0.31784611
O        2.41261000       1.22810000       4.40303000      -1.85982945       0.35306549      -0.27329578
Zn       1.27702000       0.79496000       7.60845000       0.06962599       0.64049132       0.12586064
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.98865704 magmom=18.0031793 free_energy=-83.99161682 stress="0.004020396394739353 -0.01703587843291041 0.001468411097414011 -0.01703587843291041 -0.008904213745720887 -0.025050239535988117 0.001468411097414011 -0.025050239535988117 0.007764371123945439" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.88430000       4.40929000       2.64018000      -0.55593701       0.72450876      -0.42076396
Cr       0.80248000       0.03901000       4.96011000      -0.31239921      -0.32746840       1.38373815
Cr       0.42526000       1.70394000       2.62087000      -0.02272242      -2.03537066       0.70041528
Cr       2.14326000       3.10218000       5.27017000       0.09441200      -1.31641180       0.02678564
Cr      -0.07036000       6.03203000       0.08264000      -0.14820373      -1.20993525      -0.81801943
O        1.97711000       2.41157000       1.57834000       0.12529205      -0.67489186       1.46664204
O        1.15959000       2.95520000       7.69176000       0.51193104       0.80685598      -1.35846182
O        0.35750000      -0.41433000       2.01855000       0.54097860       1.26734585       0.25411345
O        2.31043000      -1.12874000       5.56554000       0.24393329       0.57884175       0.86024078
O        0.43970000       3.28466000       3.57974000      -0.00844553       2.24750807       0.67184220
O        2.27005000       1.28030000       4.42937000      -0.01291603      -0.72632300      -1.12670526
Zn       1.25481000       0.80746000       7.65792000      -0.45592306       0.66534056      -1.63982708
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.15689226 magmom=17.9983474 free_energy=-84.15866561 stress="-0.00955488083601925 -0.013697064471607599 0.021410514293281592 -0.013697064471607599 0.010734498585688014 -0.015264419972492463 0.021410514293281592 -0.015264419972492463 0.012811838397536055" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.85643000       4.45634000       2.55639000      -0.24006466       0.66268426       0.52753596
Cr       0.80442000      -0.01129000       5.00780000      -1.24493772      -0.71167101       1.22175562
Cr       0.52161000       1.65351000       2.57016000      -0.76081555       0.08730305       2.67125981
Cr       2.04727000       3.09158000       5.28941000       0.16730202      -1.19650301      -1.00588643
Cr       0.03439000       5.93466000       0.08220000      -1.85942757       1.25932373      -1.26222936
O        2.00192000       2.51064000       1.72560000       0.32647995      -0.69991073      -1.12039617
O        1.18787000       3.05598000       7.81326000       1.94508937      -1.14901038      -1.41906510
O        0.35304000      -0.33730000       1.97942000       0.58299975       0.85726446       0.67329085
O        2.31422000      -1.14959000       5.72578000       0.25152985       0.25803209       0.88863970
O        0.44760000       3.47247000       3.65998000      -0.24492128      -0.25158135      -0.14258397
O        2.12850000       1.20382000       4.33115000       0.99363572       0.41378144      -1.03801998
Zn       1.21172000       0.84612000       7.62102000       0.08313011       0.47028744       0.00569907
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.11722954 magmom=17.9995216 free_energy=-84.1193246 stress="-0.012676576812023846 -0.03082906951003738 0.018237196093530715 -0.03082906951003738 0.023878267672447617 -0.01057907222584283 0.018237196093530715 -0.01057907222584283 0.018770673388670136" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.81832000       4.53147000       2.48285000       0.14042693       0.54151303       0.99092968
Cr       0.75675000      -0.09839000       5.15163000       0.03014721       0.14257661      -0.41613992
Cr       0.58400000       1.60059000       2.63135000      -0.50787776       1.59459243       2.27866636
Cr       1.95705000       3.02058000       5.23762000       0.51468412       0.24416516      -0.65977974
Cr       0.07849000       5.86423000       0.02472000       1.54872800       2.70002851      -0.21505133
O        2.06942000       2.55980000       1.87020000      -0.05001053      -0.70531387      -1.95253411
O        1.48918000       3.09705000       7.68688000      -1.97273646      -2.11702475      -0.57849182
O        0.42067000      -0.18936000       2.02280000       0.18588649      -1.21316256      -1.15048519
O        2.33805000      -1.13718000       5.97525000      -0.39424179      -1.10097273       0.01377406
O        0.43418000       3.73405000       3.74676000       0.05001407      -0.68484160       0.23245866
O        2.11019000       1.11546000       4.13446000       0.01929179       0.05574601       0.63113288
Zn       1.16213000       0.90648000       7.55413000       0.43568793       0.54269377       0.82552048
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.3309472 magmom=17.999002 free_energy=-84.33453687 stress="0.01940084140940674 -0.010459393098391665 0.009850891565325232 -0.010459393098391665 0.056174425392039776 0.005244515954679446 0.009850891565325232 0.005244515954679446 0.008485317756797466" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.80288000       4.58968000       2.46354000       0.86911605      -0.17491499       0.67494730
Cr       0.71141000      -0.18366000       5.29221000       0.29035170      -0.03938794      -1.06176186
Cr       0.61236000       1.62226000       2.77325000      -0.67628962       0.63627148      -0.82559666
Cr       1.90366000       2.97140000       5.14689000       0.70522923       0.41863220       0.84037813
Cr      -0.05090000       4.25723000       7.82089000      -0.01610420       0.09617502      -0.22027701
O        2.08382000       2.56542000       1.79270000      -0.08762722      -0.81296819      -0.03405581
O        1.55356000       2.87732000       7.48896000      -0.49599878       0.44633192      -0.16314945
O        0.50844000      -0.23934000       1.90331000      -0.35568415       0.26901511       0.08352751
O        2.30918000      -1.26122000       6.07796000      -0.54325885      -0.20413289      -1.22679855
O        0.44869000       3.89984000       3.85665000       0.01761961      -0.88884253      -0.46079627
O        2.08848000       1.04479000       4.09597000      -0.04546666       0.16990399       1.17169235
Zn       1.13484000       0.97703000       7.52079000       0.33811290       0.08391682       1.22189032
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.03048193 magmom=18.0009519 free_energy=-84.03797419 stress="0.010403616320201394 -0.012382223428085115 0.013134837093985389 -0.012382223428085115 0.030470368364022005 0.003666968911995748 0.013134837093985389 0.003666968911995748 0.00100252289862898" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.83554000       4.61293000       2.47442000       1.04353750      -0.48248356       0.52904161
Cr       0.68297000      -0.27543000       5.38218000       0.31581215       0.97008681      -2.01933211
Cr       0.60491000       1.68040000       2.85333000      -0.96105922      -0.54944565      -0.75756254
Cr       1.89367000       2.95490000       5.09545000       0.67555191      -0.18697389       1.32920493
Cr       0.03032000       4.30989000       7.74692000      -0.77132323      -0.36413260      -0.71577317
O        2.04045000       2.50872000       1.80651000       0.24974867       0.07232816       0.04911214
O        1.48449000       2.86292000       7.26938000      -0.17148858       0.23911144       0.08167948
O        0.52887000      -0.34561000       1.77879000      -0.43056574       0.57306479       0.78974997
O        2.12617000       4.70101000       5.90558000       0.07893432       0.89217057       0.70039736
O        0.50476000       3.93340000       3.90548000      -0.40364823      -0.62945212      -1.30357193
O        2.03070000       1.03770000       4.28498000       0.18660992       0.03950857       0.14326586
Zn       1.12276000       1.02405000       7.54145000       0.18789052      -0.57378252       1.17378839
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.14397422 magmom=18.0029192 free_energy=-83.15234994 stress="-0.0399136570586513 -0.01954009332901633 0.03009481904430995 -0.01954009332901633 -0.017494927161029263 0.0027617106956601524 0.03009481904430995 0.0027617106956601524 -0.015173981984496076" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.93680000       4.60818000       2.50724000      -0.17401764      -0.25902048       0.36386544
Cr       0.66834000      -0.33097000       5.37301000       0.11327158       3.64119151      -2.35561740
Cr       0.53801000       1.71604000       2.87482000      -0.65416755      -1.25295925       0.74268923
Cr       1.92201000       2.94119000       5.11743000       0.49635177       0.78306628       0.50126578
Cr       0.07665000       4.32254000       7.63269000      -1.49729429       0.25143768       0.91515150
O        2.00265000       2.47833000       1.96451000       0.35304334       0.36690541      -1.60299819
O        1.37956000       3.04230000       7.01943000      -0.03090473      -2.42395412       1.56661115
O        0.36096000       5.65887000       1.74613000       0.84314978       1.01262540      -0.20728535
O        2.08205000       4.75450000       5.70743000       0.69239845      -0.33146029       1.24869565
O        0.55027000       3.82049000       3.74676000      -0.83382226      -0.77676581      -0.19664634
O        1.95159000       1.10233000       4.57141000       0.38750429      -1.13443791      -1.42727271
Zn       1.11701000       1.02702000       7.62663000       0.30448726       0.12337158       0.45154123
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.4386011 magmom=18.0015961 free_energy=-83.44497878 stress="-0.036517529884305754 -0.03272443609482983 0.02792481012340584 -0.03272443609482983 -0.03650553127581876 -0.015104215213124649 0.02792481012340584 -0.015104215213124649 -0.006407381393990193" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.06977000       4.58008000       2.55819000      -1.39005133       0.11521349      -0.50440350
Cr       0.67337000      -0.18542000       5.22074000      -0.90818744       0.73848781       0.24087921
Cr       0.41029000       1.69452000       2.89781000       0.98238185      -0.94416597      -0.88714159
Cr       1.98304000       2.95859000       5.19438000       0.54044364       0.48802933      -0.43351379
Cr       0.04471000       4.33490000       7.54667000      -1.16046080       0.45783051       1.13322133
O        1.98348000       2.49496000       1.96458000      -0.87054595      -0.95922108      -1.87562687
O        1.24260000       2.90371000       6.96667000      -0.16236582      -1.15902882       1.32858688
O        0.40668000       5.67613000       1.69449000       0.98481944       0.81149475       0.51034307
O        2.13120000       4.81672000       5.63263000      -0.28174922      -0.69920081       0.96018175
O        0.49049000       3.54049000       3.51012000      -0.09226194       0.43032304       2.04384073
O        1.90934000       1.08603000       4.69726000       2.14609488       0.97160057      -2.44265313
Zn       1.12566000       1.00997000       7.76707000       0.21188268      -0.25136281      -0.07371409
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.52452926 magmom=18.5721617 free_energy=-84.53109621 stress="0.009723972736676698 -0.014296875002808681 0.00010628410612743353 -0.014296875002808681 -0.012219761508081545 -0.024566248745002288 0.00010628410612743353 -0.024566248745002288 -0.004754205155107454" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.14378000       4.55401000       2.56610000      -1.02054496       0.34617290      -0.66986365
Cr       0.65523000       0.00828000       5.09124000       0.62376029      -1.47769561       1.31163230
Cr       0.32302000       1.63467000       2.83821000       0.83143729      -0.20338949      -1.52440806
Cr       2.05542000       2.99047000       5.26573000       0.27888742      -0.76758884      -0.41842026
Cr      -0.04298000       4.36461000       7.54441000      -0.27627287      -0.07301017       1.23805585
O        1.86650000       2.36814000       1.76772000       0.17151438      -0.58266607       1.29315387
O        1.11331000       2.68188000       7.04755000      -0.09148431       0.66750723      -0.40359237
O        0.66853000      -0.33358000       1.72327000      -0.19195670       0.11377169       0.86411477
O        2.15864000       4.81139000       5.68018000      -0.14808197       1.92068532       0.59512164
O        0.39508000       3.38936000       3.62632000       0.24546853       0.74045414       0.74788065
O        2.16003000       1.17578000       4.48851000      -0.21062561      -0.47902947      -1.22164929
Zn       1.34938000       2.62097000       0.02982000      -0.21210149      -0.20521164      -1.81202545
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.4188136 magmom=18.1862034 free_energy=-84.4303046 stress="-0.02455744384183689 -0.024083472464311223 0.023567207984314636 -0.024083472464311223 0.024668506066619047 0.0049123526256862485 0.023567207984314636 0.0049123526256862485 -0.006740905927467146" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.15547000       4.55844000       2.53298000      -0.73591618      -0.42145393       0.70496260
Cr       0.66541000       0.06029000       5.09235000       1.86521839      -0.99150474       0.90363352
Cr       0.31089000       1.58628000       2.71492000       1.27640476      -0.29875095       1.40348928
Cr       2.10827000       2.99782000       5.29632000       0.01484521       0.51801135      -0.44770477
Cr      -0.10735000       4.38419000       7.60187000      -0.21093818       0.40536884       0.86230901
O        1.82555000       2.25250000       1.86580000       0.16347037       1.55747287      -1.38888046
O        1.03386000       2.76627000       6.98257000      -0.15005221      -0.22224149       0.09972775
O        0.68974000      -0.33860000       1.84835000      -0.34258651       0.32677739      -0.36831330
O        2.29055000      -1.10898000       5.76622000      -0.57376972      -0.64386481       0.42692368
O        0.35278000       3.42294000       3.83565000       0.85149735       0.17816842      -1.47050386
O        2.30001000       1.17794000       4.29978000      -2.13520930      -0.63492957       0.70311826
Zn       1.34461000       2.55243000       0.01849000      -0.02296399       0.22694662      -1.42876171
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.78030491 magmom=17.9950004 free_energy=-84.78942757 stress="-0.007338990706360955 -0.036114943058592405 0.04028260719955701 -0.036114943058592405 0.028782865510154375 0.0034124619714336053 0.04028260719955701 0.0034124619714336053 0.017309178008197784" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.13388000       4.55528000       2.52672000      -1.32955227      -1.16890824       1.15226032
Cr       0.74862000       0.03420000       5.16831000      -0.96819442      -1.18416127       0.89161014
Cr       0.36091000       1.53310000       2.66185000       0.23701225       0.68709731       1.78438220
Cr       2.14995000       3.04303000       5.28408000      -0.12069084       0.55577909      -0.29118801
Cr      -0.16794000       4.41821000       7.69123000      -0.43645690       0.42918699       0.35079753
O        1.85373000       2.43139000       1.87073000       0.17609489       0.28374183      -1.09989534
O        0.94892000       2.93648000       6.88555000      -0.38295793      -1.18531676       0.00043407
O        0.59783000      -0.36330000       1.90191000       0.73220255       0.87454083      -0.99940294
O        2.28959000      -1.08154000       5.86860000       0.20020560      -0.90278715      -0.12580390
O        0.42415000       3.46806000       3.83335000       0.64571178      -0.26181554      -0.45649140
O        2.13364000       1.05659000       4.34891000       1.16925024       1.33862480      -0.81865576
Zn       1.12136000       0.82452000       7.77561000       0.07737504       0.53401812      -0.38804692
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.73328306 magmom=18.001328 free_energy=-84.74053117 stress="0.02394595605248767 -0.016294030639995717 0.020445707199024936 -0.016294030639995717 0.022411614689565693 -0.01807593616335461 0.020445707199024936 -0.01807593616335461 0.025220664061259033" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.05293000       4.49768000       2.57079000      -0.62749884       0.68786226       0.26695319
Cr       0.80494000      -0.06646000       5.31440000      -0.35052003       0.56217809      -1.14097965
Cr       0.43653000       1.51828000       2.68691000       0.34668912       1.59433892       0.55488251
Cr       2.18483000       3.12706000       5.24632000      -0.06238770      -1.50262859       0.26620579
Cr      -0.14949000      -1.61782000       7.80058000      -0.21715015      -0.34111881      -0.64713403
O        1.93280000       2.73213000       1.71459000      -0.23054020      -1.76874515      -1.07363063
O        0.77767000       2.98923000       6.77299000      -0.21537769      -1.35817856      -0.61280775
O        0.52999000      -0.34013000       1.81248000       0.47244169      -0.45806282       0.74850721
O        2.35688000      -1.19068000       5.91520000      -0.36780489       0.76086037      -0.33029821
O        0.58692000       3.48989000       3.76251000      -0.03126801       0.13174243       0.72356471
O        2.12658000       1.09986000       4.38695000       1.08445259       0.33000366      -0.04168753
Zn       1.10658000       0.77318000       7.63180000       0.19896411       1.36174819       1.28642439
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.41715122 magmom=18.0004337 free_energy=-84.42453792 stress="0.0016166056765369074 -0.01140526377851887 -0.0011961115429602953 -0.01140526377851887 0.02027647806006483 -0.019004862438197427 -0.0011961115429602953 -0.019004862438197427 0.013050793419741306" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.94331000       4.45368000       2.60852000       0.49235895       1.59865043      -1.10476166
Cr       0.84479000      -0.14595000       5.40237000       0.33444733       2.80492870      -3.27999544
Cr       0.52916000       1.60063000       2.72826000       0.28699735       0.57357788       0.16452116
Cr       2.20908000       3.12973000       5.23365000      -0.62014230      -2.01873469      -0.18905910
Cr       2.98892000       0.06632000       0.00737000       0.04764203      -0.48317067      -1.08825895
O        2.02461000       2.77290000       1.54254000      -0.30507516      -1.20788604      -0.20664951
O        0.56606000       2.84885000       6.56836000       1.13249866      -0.59249574       0.50225652
O        0.47047000      -0.36766000       1.83469000       0.30040414      -0.17549186       1.09105165
O        2.37855000      -1.16358000       5.89494000      -0.69322721      -0.88355244       0.73706808
O        0.71970000       3.51052000       3.78523000      -1.10714698      -0.38044421       0.84125829
O        2.30298000       1.20733000       4.40629000       0.02467242      -0.88183990       0.40796357
Zn       1.09936000       0.78011000       7.53834000       0.10657076       1.64645853       2.12460539
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.90593582 magmom=18.0046141 free_energy=-84.91458648 stress="0.003892812583225531 -0.0033126150769506976 -0.010381983162189955 -0.0033126150769506976 0.021560972904941793 -0.02053880310247503 -0.010381983162189955 -0.02053880310247503 0.015483363430689253" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.83554000       4.49206000       2.57159000       0.10978342       0.29093701      -0.12807446
Cr       0.89585000      -0.09397000       5.31141000      -0.55277095       0.66083079      -1.22417316
Cr       0.63302000       1.73337000       2.77758000      -0.18354727      -0.91499159      -0.34362347
Cr       2.18965000       3.00522000       5.23328000      -0.62798594       0.00411973      -0.46326724
Cr       2.92401000       0.05229000       0.02123000       0.38311693      -0.04878243       0.15695186
O        2.10214000       2.59480000       1.53561000      -0.24310435      -0.14434975       0.78057341
O        0.56380000       2.60629000       6.41598000       1.70023850      -0.25357340       1.93739307
O        0.39342000      -0.41224000       2.02818000       0.36839536       1.15474001      -0.95994395
O        2.33019000      -1.20524000       5.96128000       0.64366533      -0.66377269      -0.40799714
O        0.71377000       3.44978000       3.86867000      -0.49189854       0.09067625      -0.12066838
O        2.49374000       1.16651000       4.43561000      -0.98226992      -0.73881753      -0.39333811
Zn       1.09598000       0.86175000       7.53789000      -0.12362258       0.56298360       1.16616757
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.45791459 magmom=18.0517558 free_energy=-84.46485451 stress="-0.013456577133945907 -0.006286487313097111 0.022106055418731025 -0.006286487313097111 0.0010792860022739387 -0.010496656374627834 0.022106055418731025 -0.010496656374627834 -0.00843242529232143" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.72761000       4.56677000       2.50296000       0.33866124      -0.64062258       0.57257780
Cr       0.92766000      -0.02239000       5.16086000       0.52561224      -2.69069610       1.36352637
Cr       0.70506000       1.82132000       2.80391000      -1.56023054      -3.08683540       0.24392300
Cr       2.15185000       2.87077000       5.23727000       2.04038358       1.19720725      -0.01847758
Cr       2.88833000       0.04266000       0.02995000       0.38412517       0.61702989      -0.11369827
O        2.15140000       2.41961000       1.79522000       0.75707828       1.28176793      -0.82118306
O        0.81086000       2.40112000       6.48212000      -1.27756646       1.11403809      -0.00443378
O        0.34097000      -0.34120000       2.08090000       0.04867984       1.21070674      -1.21602953
O        2.28148000       4.74474000       5.94058000      -0.07814498       0.54146980      -0.77292445
O        0.66980000       3.37857000       3.89095000       0.25329507       0.78844924       0.35575827
O        2.51453000       1.01032000       4.39302000      -1.65672736       1.35268826      -0.90224376
Zn       1.08985000       0.95499000       7.59855000       0.22483391      -1.68520312       1.31320499
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-85.07611737 magmom=17.9995532 free_energy=-85.08077384 stress="-0.0025073439331514684 -0.00238399739480208 0.023775410167313313 -0.00238399739480208 0.03249017760851351 -0.012791768306896519 0.023775410167313313 -0.012791768306896519 -0.007358277425190101" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.63844000       4.62442000       2.44880000       0.46319309      -0.67724896       0.27776784
Cr       0.96183000      -0.10532000       5.10344000      -1.28699525      -2.07295066       1.31746715
Cr       0.68724000       1.74699000       2.83201000       0.43900654      -1.35533331       0.93323030
Cr       2.22235000       2.83207000       5.25265000       1.39411950       1.74217757      -0.73884866
Cr       2.88576000       0.08035000       0.01085000       0.18424999       0.81039027      -1.60689489
O        2.25376000       2.51503000       1.97946000      -1.08332607       1.48783234      -1.70199433
O        0.83432000       2.46264000       6.48610000      -1.03549640      -0.20870371       0.85623293
O        0.29452000      -0.17433000       1.92081000       0.08478050      -0.25005606       0.53763846
O        2.33565000       4.73272000       5.81288000      -0.04681484       0.79369306       0.42658070
O        0.73494000       3.39156000       3.92955000       0.18172559      -0.10925418      -0.02437317
O        2.31798000       1.02224000       4.27935000       0.61795335       0.68580384      -0.41947158
Zn       1.09321000       0.95261000       7.71062000       0.08760400      -0.84635021       0.14266524
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.98057239 magmom=17.9980171 free_energy=-84.98588665 stress="-0.007023704555357347 0.014162780473397358 0.00941891343568905 0.014162780473397358 0.04070148820261702 -0.012644879907112922 0.00941891343568905 -0.012644879907112922 -0.0024510261596746926" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.56592000       4.65797000       2.38933000       0.25834816      -0.56410799      -0.07643851
Cr       0.94812000      -0.30473000       5.12610000       0.08739337       2.09216983      -0.62807979
Cr       0.65989000       1.62618000       2.88107000      -0.09157422       2.30192967      -0.70662535
Cr       2.35532000       2.89988000       5.24188000      -1.22254213       0.50939499      -0.19097227
Cr       2.69846000      -1.49200000       7.77075000       0.14851049       0.37254385      -0.94412175
O        2.21739000       2.81384000       1.93225000       0.11159159      -1.12567284      -0.80928689
O        0.70858000       2.57658000       6.53285000       1.33306867      -0.58291961       1.19048046
O        0.24263000      -0.10199000       1.81193000      -0.09655235      -0.47347515       1.16363515
O        2.37280000       4.84792000       5.77478000      -0.40488522      -1.71380885       1.05732670
O        0.87247000       3.36445000       3.97454000      -0.73852896       0.16053864      -0.13363612
O        2.18627000       1.11354000       4.18827000       0.57083985      -1.07689188       0.39568737
Zn       1.10208000       0.89197000       7.83539000       0.04433074       0.10029934      -0.31796898
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.52753183 magmom=18.0006705 free_energy=-84.53807352 stress="-0.00416183454647499 0.016042842334801844 0.013377882395573651 0.016042842334801844 0.02056526358095763 -0.02170487212117482 0.013377882395573651 -0.02170487212117482 -0.011500309804046295" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.51869000       4.65815000       2.32071000       0.04913798       0.05369858       0.05412402
Cr       0.94292000      -0.38978000       5.13955000      -0.13529426       2.58964000      -0.90854343
Cr       0.63125000       1.63893000       2.88583000      -0.28184940       0.99837621      -0.72080080
Cr       2.41495000       2.97185000       5.23845000      -1.09192109      -2.48609391       1.39030375
Cr       2.73677000      -1.39692000       7.66517000       0.27507866      -1.09921447       3.17591153
O        2.14899000       2.91896000       1.77227000       0.82440061      -1.55552694       0.47200043
O        0.77536000       2.61042000       6.69480000       0.50995655      -0.11959817      -0.31532908
O        0.17317000      -0.16428000       1.85467000      -0.10984558       0.72490476      -0.19112457
O        2.35225000       4.75290000       5.86546000      -0.14391023       0.33871888      -1.71566066
O        0.88851000       3.36017000       3.99953000      -0.42115722       0.37181784      -0.51221887
O        2.16987000       1.04546000       4.20138000       0.69807912      -0.40686829       0.51921308
Zn       1.32056000       2.50169000       0.06098000      -0.17267515       0.59014552      -1.24787542
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.93205841 magmom=18.0007551 free_energy=-84.94033093 stress="0.004615342618286195 -0.0014133884121148201 0.023893594022664697 -0.0014133884121148201 0.025340310040055235 -0.022307784401543553 0.023893594022664697 -0.022307784401543553 0.027283799970925154" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.47327000       4.65457000       2.21663000      -0.15417531      -0.81598172       0.53623570
Cr       0.93936000      -0.31721000       5.11176000      -0.90276739       0.92022737      -0.46715102
Cr       0.57842000       1.74020000       2.85048000       0.02784322      -0.38000646       0.15162804
Cr       2.40778000       2.89150000       5.33059000      -0.51660279      -0.95576202       0.27882835
Cr       2.79862000      -1.35417000       7.70438000      -0.53229919      -1.49793160       0.35239129
O        2.18291000       2.80383000       1.76929000       0.20951974      -0.26440222       0.81250198
O        0.97343000       2.63844000       6.78916000      -0.40993370      -0.38021869      -0.48139226
O        0.07699000      -0.20714000       1.85211000       0.56378186       1.32035953      -0.50767263
O        2.33473000       4.72749000       5.76008000       0.49676409       0.44740488       0.94166803
O        0.81220000       3.40122000       3.96127000       0.18665403      -0.77581708       0.25004207
O        2.28509000       0.89488000       4.31854000       1.01390675       1.54566962      -0.26035612
Zn       1.31957000       2.46102000       0.07424000       0.01730869       0.83645840      -1.60672342
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.30739141 magmom=18.003191 free_energy=-83.31038586 stress="-0.05606085898641519 0.020645023938424455 0.017056793948444067 0.020645023938424455 -0.0013072976429740698 -0.0017512884993908908 0.017056793948444067 -0.0017512884993908908 -0.027705381225595276" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.41046000       4.61966000       2.08592000       0.10965778      -0.37171547       1.00680317
Cr       0.91147000      -0.15528000       5.05470000       3.18783237      -2.25766571       1.09082505
Cr       0.51309000       1.87661000       2.81037000       2.43717747      -3.14906394       1.92850031
Cr       2.37338000       2.70797000       5.48414000       2.48943207       2.90815635      -3.09859823
Cr      -0.16153000      -1.39310000       7.80163000      -0.72703442      -0.01540347      -3.20393463
O        2.18637000       2.64890000       1.98871000      -2.88723248       2.20512928      -2.73773063
O        1.13492000       2.61207000       6.79203000      -2.60478952      -0.87482205       2.15846144
O        0.04679000      -0.14504000       1.74961000       0.38009540      -0.45118354       2.06205589
O        2.40218000       4.84954000       5.74110000      -0.65773476      -1.33804126       1.37203104
O        0.75169000       3.29424000       3.96539000       0.50225008       0.41633667       1.51431850
O        2.59884000       0.95386000       4.49289000      -2.71664756       2.31434707      -1.40503401
Zn       1.10761000       0.77648000       7.84643000       0.48699356       0.61392607      -0.68769788
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.28180734 magmom=18.0054777 free_energy=-84.28888075 stress="-0.0023220421592111155 0.0006312300634464483 0.025356798521822498 0.0006312300634464483 -0.029644893935778495 -0.01965401033893304 0.025356798521822498 -0.01965401033893304 -0.014514694477559063" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.36671000       4.59030000       2.01485000       0.29316571       1.02417298       0.78173888
Cr       0.99449000      -0.11400000       5.06410000       0.57837534      -1.41216464       1.00392166
Cr       0.51857000       1.89105000       2.84871000      -1.46987309      -1.32452490       0.50778430
Cr       2.43142000       2.71077000       5.51711000      -0.43504341       3.66158569       0.22037773
Cr      -0.15833000      -1.44320000       7.76892000      -0.38022762       0.01016936       0.02806441
O        1.87327000       2.75564000       1.86836000       1.97646413      -0.40942377      -0.80759493
O        0.94556000       2.49414000       6.93994000      -0.25472303       0.65844038      -0.49818851
O        0.08817000      -0.15580000       1.84685000      -0.34563581       0.34173517       0.55606614
O        2.42376000       4.81344000       5.91285000      -0.13135385       0.02824129      -1.48933082
O        0.79527000       3.19981000       4.20078000       0.93421342       1.13071135       0.32127648
O        2.57546000       1.17379000       4.48630000      -1.04670659      -3.19110865      -0.75040121
Zn       1.12591000       0.77663000       7.73622000       0.28134479      -0.51783426       0.12628586
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.38847582 magmom=18.0292109 free_energy=-84.39604662 stress="-0.019169335372441358 0.0088309400576169 0.006750435582189217 0.0088309400576169 -0.0030908649369301793 -0.0051460229683561245 0.006750435582189217 -0.0051460229683561245 -0.013204444756806178" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.36425000       4.62513000       1.99963000       0.56959143       0.54764782       0.60016213
Cr       1.08475000      -0.16897000       5.13558000      -1.76563358      -1.29238838       0.36961240
Cr       0.47258000       1.85063000       2.90736000      -0.27365067      -0.54957800       0.45061166
Cr       2.46483000       2.87070000       5.52508000      -1.08348391      -0.85219477      -0.15613914
Cr      -0.18200000      -1.47576000       7.73265000      -0.22972544      -0.23923030       1.13838431
O        1.78501000       2.79676000       1.69731000       0.79135396      -0.90762181       0.73111096
O        0.72822000       2.54555000       6.95840000       0.97793416       0.52150546       0.61767278
O        0.07497000      -0.15576000       1.94643000      -0.51736041       0.75590854      -0.75660473
O        2.45440000       4.79139000       5.86660000       0.31624115       0.23232598      -0.29487959
O        0.95246000       3.23380000       4.41930000      -0.57383865       0.10220539      -2.67594099
O        2.42748000       0.95289000       4.43006000       1.68978071       1.35746593      -0.11236634
Zn       1.15318000       0.75198000       7.65193000       0.09879126       0.32395412       0.08837655
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.54520187 magmom=18.0008639 free_energy=-84.55234991 stress="-0.013869284054903118 -0.0013305914044205232 0.008518148737675053 -0.0013305914044205232 0.0019464789458997454 -0.0037509753993284585 0.008518148737675053 -0.0037509753993284585 -0.009182206548897358" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.40436000       4.69021000       2.01918000      -0.34667910      -0.91869982       0.57877942
Cr       1.08925000      -0.26981000       5.21199000       0.50874522       1.57672414      -1.57438502
Cr       0.41209000       1.80210000       2.96284000       0.10335370      -0.21728878      -0.98883118
Cr       2.44337000       2.97125000       5.50447000      -0.30816328      -2.30000340      -1.21023868
Cr       2.79466000      -1.50386000       7.75458000      -0.16448134       0.19633793      -0.34673855
O        1.78280000       2.71960000       1.76694000       0.51295566       0.09341192      -0.06902564
O        0.69318000       2.74889000       6.99585000       1.12725521      -0.24855909       0.33647233
O        0.00639000      -0.08761000       1.84879000       0.51742997       0.21727595       0.29542746
O        2.53060000       4.80871000       5.78630000      -0.90617325      -0.62105759       1.39696235
O        0.96470000       3.22762000       4.22433000      -0.85022275       0.29724766      -0.13743116
O        2.57042000       0.87247000       4.45887000      -0.21584681       0.75299431       0.76339128
Zn       1.18160000       0.73080000       7.58845000       0.02182676       1.17161677       0.95561738
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.98872353 magmom=18.0025514 free_energy=-83.99143482 stress="-0.005043030016232278 0.013008920395800597 0.01561280005915313 0.013008920395800597 0.004863494928611056 -0.001077039720588588 0.01561280005915313 -0.001077039720588588 -0.04323714524395587" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.45440000       4.71588000       2.07330000      -0.70579682      -1.10079184       0.58395298
Cr       1.10722000      -0.30736000       5.22538000       0.80225967       0.89491649      -0.41088022
Cr       0.33953000       1.74754000       2.94494000      -0.10000533      -0.35705783      -1.80305053
Cr       2.40810000       2.94558000       5.40326000      -0.11533276      -1.05651747       0.38694718
Cr       2.74602000      -1.52317000       7.76503000      -0.04965266       0.31215441      -1.10642250
O        1.81216000       2.65921000       1.93864000       0.67854014       0.08746903      -1.32638619
O        0.85402000       2.97619000       7.05766000       0.33599376      -1.44043968      -0.50704718
O        0.02159000      -0.03260000       1.74962000       0.69651276      -0.56590763       2.61206644
O        2.47584000       4.76129000       5.90383000       0.08616427       0.00626429      -1.54738253
O        0.76141000       3.24034000       4.00780000       0.44990011       1.31655913       2.01078782
O        2.76911000       0.93140000       4.66701000      -2.05563565       0.66528089      -0.15486683
Zn       1.21621000       0.75915000       7.56160000      -0.02294750       1.23807021       1.26228158
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.78420708 magmom=18.0013087 free_energy=-83.78691978 stress="-0.031059287617836148 0.02676154672547323 0.026081793740776574 0.02676154672547323 -0.0024942627661141315 -0.001280102133169262 0.026081793740776574 -0.001280102133169262 0.0003430220319440078" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.49670000       4.67451000       2.17786000      -0.10467145      -1.34111686       0.66337278
Cr       1.16973000      -0.26370000       5.21459000      -1.78356473       0.99206653       0.04301495
Cr       0.25367000       1.69489000       2.81967000       1.64233879       0.54468223       1.44449673
Cr       2.34795000       2.84785000       5.29626000      -1.90642008       2.19295455       2.66502009
Cr       2.69104000      -1.54207000       7.72782000       0.26995651      -0.21373698      -0.16676045
O        1.88639000       2.60889000       1.95608000      -1.07372818       0.82268995      -1.37471362
O        1.11972000       3.01889000       7.06666000      -0.44759231      -1.70829675       0.44155125
O        0.15604000      -0.09795000       1.96315000      -0.40606307      -0.20213879      -0.71243748
O        2.41664000       4.71375000       5.80123000       1.64440980       0.05196113       0.01773489
O        0.58300000       3.38072000       4.09247000       2.39976193      -0.62044784      -2.08756899
O        2.66784000       1.04509000       4.87838000      -0.18392912      -1.33082339      -1.66001006
Zn       1.25954000       0.85926000       7.59527000      -0.05049810       0.81220621       0.72629993
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.29650017 magmom=17.9979019 free_energy=-84.29921881 stress="-0.02739915755235567 0.004934907941705 0.022732469733464235 0.004934907941705 -0.016693190284255584 -0.01478000611329355 0.022732469733464235 -0.01478000611329355 0.02364483860779602" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.54599000       4.56936000       2.32347000       0.04292312      -0.50701052       0.70503528
Cr       1.15844000      -0.17445000       5.23071000      -1.79906188      -0.79308409       0.54826424
Cr       0.23477000       1.68246000       2.73871000       0.91732032       0.13446379       1.13334577
Cr       2.21118000       2.86002000       5.29183000       0.82745656       1.17208986      -0.40910874
Cr       2.65048000      -1.58769000       7.66435000       0.63052598       0.13193774       0.27187969
O        1.79214000       2.64460000       1.78986000       0.16563229      -0.34784226      -0.28403435
O        1.35865000       2.83563000       7.15417000      -0.34707796       0.58869230      -0.55500880
O        0.21491000      -0.22395000       2.08048000      -0.83306730       0.46989377      -1.34854181
O        2.56279000       4.74880000       5.65619000      -0.94835016      -0.61212204       1.40111687
O        0.72896000       3.32466000       3.97953000      -0.25837206      -0.91533337      -0.02042884
O        2.50551000       0.98800000       4.76382000       1.69427943       1.77237460      -1.51518880
Zn       1.30379000       0.99444000       7.66674000      -0.09220833      -1.09405977       0.07266950
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.17240984 magmom=17.9962821 free_energy=-84.1790365 stress="-0.01961437384744043 -0.012136827667782683 0.012971070792197146 -0.012136827667782683 -0.016562990993308595 -0.01601325542822451 0.012971070792197146 -0.01601325542822451 -0.0396083253157903" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.58432000       4.47812000       2.46459000      -0.42262017       0.85558469       0.22490497
Cr       1.08656000      -0.11835000       5.27012000       0.10390552       0.82348520      -0.77938655
Cr       0.26299000       1.68099000       2.71929000       0.15736944      -1.23610939      -0.38103326
Cr       2.13581000       2.93157000       5.27540000       1.86376993      -0.77830794      -0.57572528
Cr       2.54539000       4.45771000       7.62144000       1.06136467       0.62838446       2.48964573
O        1.70839000       2.63561000       1.71706000       1.02027517      -0.63935013       0.23637967
O        1.53439000       2.86741000       7.15257000      -0.85374928      -0.17817138      -0.41844198
O        0.13709000      -0.31825000       1.95876000       0.01457813       0.26240519      -0.83857407
O        2.52165000       4.76841000       5.74803000      -0.71688923       0.26229646      -0.79622179
O        0.84451000       3.13655000       3.87254000      -1.43979334       1.75107840       0.76766562
O        2.55683000       1.05495000       4.46167000      -0.62549611      -0.66944627       1.10622651
Zn       1.33371000       1.04231000       7.71144000      -0.16271472      -1.08184930      -1.03543959
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.58016153 magmom=17.9988942 free_energy=-84.58809545 stress="-0.02759750585919922 -0.001549309768832198 0.013944431818537245 -0.001549309768832198 0.014598228002054743 0.0068643640889657406 0.013944431818537245 0.0068643640889657406 -0.023647433571388685" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.58755000       4.46322000       2.57727000      -0.18175541       0.90676328      -0.70848438
Cr       1.02268000      -0.03895000       5.26961000      -0.96497964       0.01988020      -0.60737368
Cr       0.29814000       1.61731000       2.68862000       0.45974627      -0.77412380       0.04587538
Cr       2.17014000       2.95663000       5.21714000       1.06865493       0.34625824       0.11615695
Cr       2.60556000       4.44915000       7.69299000       0.67154482       0.76059761      -0.28943177
O        1.80157000       2.54256000       1.80910000       0.38313669       0.11085352      -0.88138191
O        1.56401000       2.96794000       7.08845000      -1.27975975      -1.79153669       0.13340628
O       -0.04375000       5.67809000       1.72409000       0.45157685       0.28726882       1.48874671
O        2.34226000       4.87093000       5.74772000       1.04907231      -0.50538464      -0.06548258
O        0.71353000       3.23482000       3.91800000      -0.87916381       0.28732321       0.01622961
O        2.52438000       1.01176000       4.40157000      -0.79911199       0.27583778       0.80073644
Zn       1.35121000       1.01040000       7.69031000       0.02103873       0.07626248      -0.04899706
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.1753635 magmom=17.9980769 free_energy=-84.18493912 stress="-0.03332003428145392 -0.008137534995043164 0.03322002701139403 -0.008137534995043164 0.03609629320462994 0.01644510868398761 0.03322002701139403 0.01644510868398761 -0.009059312832035054" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.56657000       4.51230000       2.64342000      -0.00995687      -0.10637801      -0.84204602
Cr       0.90372000       0.03239000       5.23530000      -0.52198228      -1.40529615       0.59727879
Cr       0.35502000       1.49344000       2.64954000       0.84925573      -0.03638937       0.95420118
Cr       2.24898000       2.99952000       5.16469000      -2.04831852       0.34846160       2.77403676
Cr      -0.20584000      -1.63042000       7.75962000      -0.47454024      -0.34979912      -2.43939677
O        1.96422000       2.47345000       1.86398000      -1.32369561       0.40055064      -0.80094991
O        1.41470000       2.87460000       7.06485000      -0.24801658      -0.11681470      -0.20690896
O       -0.03977000       5.59560000       1.72985000       0.85578901       0.53411609       2.08616509
O        2.41868000      -1.13401000       5.72717000       0.16637870      -1.02913044       0.84697461
O        0.49945000       3.43175000       3.95228000       2.23357429      -0.32629768      -2.17354674
O        2.37036000       1.03279000       4.51144000       0.50746172       1.86069565      -1.36610513
Zn       1.37013000       0.95935000       7.64549000       0.01405065       0.22628149       0.57029710
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.85592364 magmom=18.0013789 free_energy=-83.86433724 stress="-0.010712223363632794 -0.024519730559034256 0.028934210466042526 -0.024519730559034256 0.0007352462360933734 -0.005558862914597337 0.028934210466042526 -0.005558862914597337 0.002971659252912249" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.55064000       4.56856000       2.64685000       2.74555236      -1.01897815      -0.85409984
Cr       0.74453000       0.04177000       5.22224000       1.35093048       0.46334814       0.14913198
Cr       0.44124000       1.36922000       2.63349000      -0.14136558       3.06131687       0.94151312
Cr       2.24863000       3.08948000       5.23233000      -0.11566934       0.14860495      -0.14146407
Cr      -0.23544000       4.41626000       7.70619000      -0.24517228      -0.48007943       0.64361182
O        1.96470000       2.45296000       1.84819000      -0.17526680      -0.66263552      -0.81583813
O        1.24356000       2.84049000       7.01360000      -0.13599421      -0.00508434      -0.14641056
O        0.10829000       5.60490000       2.04314000      -0.61113056       1.47238749      -2.06714454
O        2.45012000      -1.18989000       5.85739000      -1.05637834       0.74740115      -0.35580081
O        0.54810000       3.53943000       3.74300000      -1.48196069      -1.71004698       2.23585396
O        2.26911000       1.30425000       4.49412000      -0.10043195      -2.29478206      -0.50795228
Zn       1.39177000       0.89868000       7.61794000      -0.03311310       0.27854788       0.91859935
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.37393397 magmom=17.9973709 free_energy=-84.38278494 stress="0.0009066080487897232 -0.026611414519774272 0.028745706566984754 -0.026611414519774272 -0.006823397257252002 -0.008650913856850108 0.028745706566984754 -0.008650913856850108 0.005747811502455798" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.65126000       4.55879000       2.60861000       1.09839710      -0.96088508       0.53350831
Cr       0.63582000       0.07308000       5.23396000       1.47419366       0.47505905       0.02576538
Cr       0.51358000       1.43516000       2.65256000      -1.14096003       2.92867662       2.14851208
Cr       2.21723000       3.18019000       5.30361000      -0.42675046      -2.10163159      -1.39807781
Cr      -0.17266000       4.33017000       7.66110000      -0.36936690       0.70263441       1.82573754
O        1.92331000       2.30513000       1.75000000       0.92322191       0.15971024      -0.48952410
O        1.06536000       2.90383000       6.93678000      -0.04353226      -0.61808552       0.03009275
O        0.31037000      -0.32949000       2.03670000      -0.37050729      -1.02724469      -1.76820355
O        2.33503000      -1.11010000       5.91779000      -0.91272252       0.29274539      -0.52900746
O        0.48977000       3.44243000       3.80368000       0.17295648       0.13031082      -0.24725954
O        2.17667000       1.21709000       4.45202000      -0.21168337      -0.41282436      -0.39842974
Zn       1.41078000       0.83424000       7.62811000      -0.19324631       0.43153470       0.26688614
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.20219795 magmom=18.0001364 free_energy=-84.21057316 stress="-0.006176877637284771 -0.014235068152855673 0.021271724956879363 -0.014235068152855673 0.0044307853939694695 0.0016161745879846008 0.021271724956879363 0.0016161745879846008 -0.01137638437196699" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.82451000       4.50914000       2.57908000      -0.09385531       0.63182242      -0.03099462
Cr       0.58480000       0.13073000       5.26449000      -0.04677609      -1.00922415       0.45251521
Cr       0.52443000       1.66643000       2.75907000      -0.64316706      -1.69906918       0.80454338
Cr       2.14448000       3.17826000       5.30304000      -0.58361200      -1.00072054       0.17151100
Cr      -0.13064000       4.26704000       7.70421000      -1.35805214       1.95050387      -0.00316929
O        2.00809000       2.15706000       1.65537000       0.22864560       1.00026217       0.45306345
O        0.89169000       2.94266000       6.84890000       0.43525263      -1.42549657      -0.64258345
O        0.36314000      -0.35270000       1.72806000       0.63064934      -0.86790238       1.97646886
O        2.12312000      -0.99616000       5.85059000       0.66845902      -1.28793076       0.54156473
O        0.47488000       3.34087000       3.87442000       0.74034724       0.96008582      -1.58004375
O        2.07896000       1.00884000       4.38435000       0.27048193       2.29038741      -1.65940021
Zn       1.41763000       0.77605000       7.64467000      -0.24837317       0.45728190      -0.48347533
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.76537335 magmom=17.9977611 free_energy=-84.77138551 stress="0.012489942856617173 -0.018750801572051 0.011284047891656764 -0.018750801572051 -0.010650251263484171 -0.00737751928005165 0.011284047891656764 -0.00737751928005165 -0.008927399510334935" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.95989000       4.51157000       2.54193000      -0.47401100      -0.08388637       0.28425453
Cr       0.54855000       0.12477000       5.30537000       0.07739608      -0.52886735      -0.68943287
Cr       0.50410000       1.77349000       2.86308000       1.14709614      -2.37166880      -0.53634687
Cr       2.05202000       3.12920000       5.28254000       0.85304666      -0.52751156      -0.71571852
Cr      -0.14904000       4.29406000       7.75649000      -0.65742054       1.06444473      -1.11555649
O        2.09695000       2.20221000       1.72550000      -1.14700578       0.77783447      -0.46088245
O        0.76077000       2.85588000       6.68448000      -0.89768806      -0.79929502      -0.13068954
O        0.38049000       5.53803000       1.71261000       0.87634887       0.25662314       1.21391521
O        2.09766000      -1.11204000       5.81224000       0.58071310       0.17063237       0.38889208
O        0.58881000       3.42724000       3.77451000      -0.45676035       1.35563470       0.47074229
O        2.04744000       1.15495000       4.20968000       0.08544735       0.34413908       0.78392774
Zn       1.40953000       0.74100000       7.63714000       0.01283754       0.34192061       0.50689489
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.63186459 magmom=18.0032373 free_energy=-84.63804613 stress="-0.006784742074548689 -0.020705908087358855 0.016908367328736396 -0.020705908087358855 -0.008908617005579015 -0.007909310250496947 0.016908367328736396 -0.007909310250496947 0.003866336089030516" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.05542000       4.51211000       2.51870000       0.46900429      -1.33633234       1.31306468
Cr       0.52182000       0.06620000       5.31762000       1.39323221       0.36298825      -0.93124223
Cr       0.53501000       1.76115000       2.90797000      -0.01808976       0.14200249      -1.10524923
Cr       1.99811000       3.06814000       5.23513000       0.32985669       1.03151803      -0.59062097
Cr      -0.18496000       4.35694000       7.76402000       0.12865908      -0.01928573      -0.12865570
O        2.01245000       2.39437000       1.79788000       0.27573949      -0.07650299      -0.66525557
O        0.50192000       2.72505000       6.47974000       0.09701286      -0.42269250       0.40315766
O        0.56026000       5.41515000       1.83612000      -0.50487311       2.75184813      -2.04415288
O        2.21394000      -1.17722000       5.81714000      -1.18298664      -0.03408840       0.87717738
O        0.64594000       3.67660000       3.73536000      -0.81722842      -1.03481381       0.95059613
O        2.04906000       1.34792000       4.24263000      -0.15063756      -1.59470129       0.94170087
Zn       1.39887000       0.71830000       7.64438000      -0.01968912       0.23006016       0.97947985
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.67286828 magmom=17.996255 free_energy=-84.67572436 stress="0.014516477851478585 -0.008024073858711496 -0.01294183505788927 -0.008024073858711496 0.001469167811738924 -0.024505751401112944 -0.01294183505788927 -0.024505751401112944 -0.012495594093742004" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.15384000       4.46001000       2.54157000      -0.34930931       1.86718391      -0.50447974
Cr       0.56100000      -0.00361000       5.29863000       0.87862975       0.56906706      -0.47310555
Cr       0.56781000       1.74881000       2.88418000      -0.79606533      -0.84941349      -0.49191413
Cr       1.95172000       3.06452000       5.18495000      -1.23222907       1.08051968      -0.23298070
Cr      -0.20279000       4.41079000       7.75795000      -0.09463694      -0.11597144      -0.70978534
O        1.96334000       2.63331000       1.83902000       0.77520821      -0.60729459      -0.89464776
O        0.28754000       2.60465000       6.32219000       2.15637808      -0.14204034       1.92747042
O        0.63971000       5.63208000       1.68042000       0.03512211      -0.85681308       1.06448274
O        2.18921000      -1.17953000       5.93034000      -1.08715893      -0.26756249      -0.04827982
O        0.58358000       3.78794000       3.78012000      -0.19376695       0.05611359       0.68393343
O        2.03335000       1.25464000       4.42606000       0.02221282      -1.05075739      -1.07142518
Zn       1.38461000       0.69916000       7.68800000      -0.11438442       0.31696858       0.75073161
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.37351601 magmom=18.0021665 free_energy=-84.37931659 stress="0.012451185013571758 -0.017583903200343094 -0.005756620487568159 -0.017583903200343094 0.017631295284969872 -0.016876446185127108 -0.005756620487568159 -0.016876446185127108 -0.006338084733086127" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.26210000       4.51942000       2.52982000      -0.83160184       2.75032645      -0.71268986
Cr       0.64783000      -0.07563000       5.27032000      -2.31327138      -0.00339260       0.17977642
Cr       0.57442000       1.71413000       2.79788000      -0.21847436      -0.82715910       0.09655501
Cr       1.84938000       3.10866000       5.17579000       0.95346618      -1.10075960       0.87121632
Cr      -0.10937000      -1.62508000       7.72141000      -0.08383498      -0.38083313      -0.27511119
O        2.03621000       2.73721000       1.88876000      -0.00423170      -1.39133963      -0.75520518
O        0.38135000       2.54527000       6.36823000      -0.17636919       0.43472549       0.46955067
O        0.74149000      -0.28715000       1.65685000       0.39822050      -0.99049512       1.40190289
O        2.02047000      -1.20964000       6.00180000       1.12803723      -0.53345897      -0.26418750
O        0.44644000       3.81511000       3.88476000       0.28041346      -0.52181635       0.59545712
O        2.00235000       0.94965000       4.40546000       1.03152250       1.96750126      -1.78076870
Zn       1.35738000       0.68410000       7.76910000      -0.16387644       0.59670130       0.17350401
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.95092287 magmom=17.9926469 free_energy=-83.95520453 stress="-0.01101030069405941 -0.04140250769411302 0.022327432135502052 -0.04140250769411302 0.008000956725731796 -0.008514677097952072 0.022327432135502052 -0.008514677097952072 -0.009359300526125866" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.36293000       4.74062000       2.46234000      -2.67761827      -2.50876771       1.67294183
Cr       0.65330000      -0.15813000       5.24147000      -1.21402486       0.83087169      -1.01041042
Cr       0.58271000       1.62759000       2.67093000       0.26598110       0.01559380       2.23028016
Cr       1.77331000       3.08926000       5.24247000       1.79490278      -1.40188938      -0.99250282
Cr      -0.11845000      -1.58096000       7.67335000       0.48292843      -0.80466212       1.07322990
O        2.11311000       2.63526000       1.93352000      -0.75462591       0.47999382      -0.85779992
O        0.49528000       2.61000000       6.50592000      -1.58840565      -0.59551770       1.25572175
O        0.73276000      -0.22842000       1.87126000       2.15407969       1.57663749      -2.12446400
O        1.92857000       4.78850000       5.97945000       0.76394634       1.34651266       0.16210294
O        0.27967000       3.73103000       4.05094000       0.70978083      -0.45819599      -1.00950351
O        2.07276000       0.83707000       4.10559000       0.14610967       0.86801109       0.10902012
Zn       1.51913000       2.35066000       0.01416000      -0.08305415       0.65141235      -0.50861603
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.93364028 magmom=18.0004824 free_energy=-83.93602951 stress="0.009501486491794402 -0.03369871784987165 0.01808130799308191 -0.03369871784987165 0.027377888236877212 -0.014930999291485857 0.01808130799308191 -0.014930999291485857 -0.005881841837945761" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.36687000       4.85995000       2.45565000      -0.51409643      -2.04674296       0.93862903
Cr       0.59965000      -0.20126000       5.16719000       1.06644517       1.23833421      -1.12000474
Cr       0.60423000       1.56720000       2.64255000      -0.07239650       2.44381715       2.26500407
Cr       1.78207000       3.00424000       5.29569000       0.53667619       0.24189368       0.63172069
Cr      -0.10049000      -1.57954000       7.67748000       0.47148413      -0.38664738       0.71984446
O        2.08531000       2.61084000       1.90946000      -0.04163308       0.59480170      -0.46314221
O        0.37869000       2.66135000       6.75803000      -0.15541072      -0.19405133      -0.55412098
O        0.92337000      -0.08539000       1.78160000      -0.26215370      -1.20434414      -1.66255753
O        2.18859000      -1.20162000       5.93239000      -1.57775952      -0.56194562      -0.17902324
O        0.22831000       3.55305000       4.06534000       1.15614927      -0.46178581      -0.79345221
O        2.15856000       0.84972000       3.89248000      -0.43313264      -0.28048284       1.47011462
Zn       1.46266000       2.37964000       0.08177000      -0.17417217       0.61715334      -1.25301197
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.13459242 magmom=18.0560877 free_energy=-84.14303162 stress="0.01642950426205595 -0.025662952358816493 -0.013597916470109061 -0.025662952358816493 0.045002049277187914 -0.009603290455154295 -0.013597916470109061 -0.009603290455154295 -0.0016353417819139856" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.33526000       4.84822000       2.49994000      -0.18458895      -1.42195076      -0.08159721
Cr       0.59317000      -0.18912000       5.04738000       0.98916738       0.38998995       0.38761329
Cr       0.62518000       1.64772000       2.72504000      -0.24816410       1.24835773       0.33274733
Cr       1.83015000       2.92979000       5.37110000       0.22579878       0.55883187       0.57155369
Cr      -0.05761000      -1.60565000       7.70210000      -1.17377154       0.82501795      -1.87783731
O        2.05335000       2.70197000       1.86969000       0.36380075       0.07289082       0.17409950
O        0.21028000       2.74263000       6.90060000       0.70142429      -0.99479616      -1.34482838
O        1.05509000      -0.12712000       1.44690000       0.62285796      -0.19918669       3.03966866
O        2.14596000      -1.13939000       5.85110000      -0.62414074      -1.09351496       0.34708745
O        0.37045000       3.26303000       3.99151000       0.08098838       0.04019900       0.20125734
O        2.17873000       0.77872000       3.95996000      -0.58353474      -0.02919571      -0.41873503
Zn       1.39147000       2.43640000       0.07488000      -0.16983749       0.60335697      -1.33102933
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.75787459 magmom=17.9991766 free_energy=-83.76205215 stress="-0.001955590325887746 -0.012732096483728694 -0.027576550073448683 -0.012732096483728694 -0.0021340558997127016 -0.027620722325796654 -0.027576550073448683 -0.027620722325796654 -0.028367424789475498" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.29940000       4.75667000       2.52717000       0.21742292      -0.01936330      -0.16276251
Cr       0.63246000      -0.16791000       4.96805000      -0.78634517      -1.13215298       1.73102387
Cr       0.63659000       1.80768000       2.80145000       0.09241672      -2.53531136      -2.18776021
Cr       1.88995000       2.89207000       5.45671000      -0.40107537      -0.19338033      -0.45960833
Cr      -0.04893000      -1.60510000       7.65958000      -0.49167436       1.00683840       0.06489159
O        2.09101000       2.82011000       1.92389000      -0.02980444      -0.29518335      -0.20655770
O        0.16467000       2.76863000       6.80714000       2.06885050      -1.38482077       0.45005210
O        1.13797000      -0.23976000       1.48206000      -0.46335218       0.37554193       0.87539981
O        1.94012000       4.82399000       5.78732000       0.88607086       0.00878523       0.25904905
O        0.52772000       2.99729000       4.10647000      -1.50418063       2.77911860       1.73324317
O        2.11271000       0.66390000       4.01176000       0.36669868       1.18053995      -1.60650739
Zn       1.09983000       0.84740000       7.85584000       0.04497247       0.20938797      -0.49046345
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.95448966 magmom=17.9969952 free_energy=-83.95962327 stress="-0.0069645474632056255 -0.026581413676311713 0.001274867672816313 -0.026581413676311713 0.007830418218021223 -0.02329755164656064 0.001274867672816313 -0.02329755164656064 -0.014494320425425098" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.27175000       4.67797000       2.51589000       0.80375768       2.20856627       0.51600101
Cr       0.64297000      -0.20783000       4.98769000      -0.27712566      -0.42213347       0.17674774
Cr       0.65254000       1.87992000       2.78639000      -0.18381751      -1.62264528       0.65066301
Cr       1.93550000       2.84365000       5.51679000       0.09762842      -0.41821976       0.51851574
Cr      -0.05581000      -1.57032000       7.61887000       0.37088072      -0.00709965       1.29194186
O        2.13516000       2.89154000       1.99957000      -0.43985013      -1.37057771      -1.02237567
O        0.43995000       2.66338000       6.81651000       0.01198490      -0.35928019       1.18211263
O        1.05792000      -0.31272000       1.66365000      -1.47994552       0.44723792      -1.01710357
O        2.02625000       4.75172000       5.77449000       0.21992130       0.92809861       0.59441764
O        0.43270000       3.08433000       4.40850000       0.24042657       0.18692378      -3.07696086
O        2.09296000       0.65390000       3.85922000       0.64818935       0.51755208       0.21052306
Zn       1.01847000       0.92009000       7.74708000      -0.01205013      -0.08842262      -0.02448257
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.93837522 magmom=18.0001534 free_energy=-83.9428494 stress="-0.007214303766477729 -0.037208315466638976 0.03927199481826318 -0.037208315466638976 0.017358642673310942 -0.00961254124549013 0.03927199481826318 -0.00961254124549013 -0.01911147777497266" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.26608000       4.72405000       2.48944000      -2.00811908       0.15042606       1.02714893
Cr       0.64587000      -0.27088000       5.02861000       1.53710820       0.97991997      -0.99407530
Cr       0.65636000       1.86832000       2.79490000      -0.55689309      -1.27829063       0.77698747
Cr       1.97905000       2.77817000       5.57553000       0.64681752       0.41523260      -1.01691030
Cr      -0.03593000      -1.53137000       7.65002000       0.24639350      -0.20225213       1.53600650
O        2.13749000       2.82508000       1.97475000       0.11779482       0.21636490      -0.88041029
O        0.71811000       2.63585000       7.02637000      -1.50910436       1.89720126      -0.42337099
O        0.58230000       5.69802000       1.70330000       1.49078498       0.88653965      -0.93656320
O        2.28562000      -1.22353000       5.87315000      -1.55266805      -0.30104968      -0.03150868
O        0.38512000       3.18321000       4.26522000       1.30983261      -0.36576188      -0.54177597
O        2.18761000       0.64894000       3.75386000      -0.01268787      -0.38201891       0.38527321
Zn       0.93996000       0.95524000       7.63905000       0.29074082      -2.01631121       1.09919862
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.88573344 magmom=17.9955075 free_energy=-83.89083864 stress="0.008769215514444735 -0.012382483686532646 0.02040232283733996 -0.012382483686532646 0.0453646743726096 -0.012597278944141737 0.02040232283733996 -0.012597278944141737 -0.03334338856057286" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.15767000       4.78422000       2.50056000      -1.28422784      -0.97602408       0.67603185
Cr       0.71261000      -0.28927000       5.03449000       0.64958408       0.30514753      -0.04942743
Cr       0.63279000       1.80213000       2.82291000       0.06005262      -0.76479601      -1.26479463
Cr       2.04233000       2.76521000       5.57254000       0.75395359       1.29864130      -0.21612639
Cr      -0.00347000      -1.49707000       7.75458000      -1.06998912       0.42520672      -2.35743041
O        2.13215000       2.77406000       1.86749000      -0.00298776      -0.12112848       0.03735873
O        0.72874000       2.95224000       7.08853000      -0.29910438      -1.91913724      -0.91541074
O        0.54888000      -0.32371000       1.57446000       1.72743016       0.44706632       2.89584492
O        2.26445000      -1.17865000       5.94060000      -0.22956414       0.01153778      -0.59758585
O        0.59502000       3.16458000       4.11043000       0.01252723       0.17611198       1.30050130
O        2.28404000       0.53331000       3.77606000      -0.63953769      -0.03650996      -0.09140546
Zn       0.87852000       0.89858000       7.58099000       0.32186327       1.15388414       0.58244411
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.0298647 magmom=17.9959003 free_energy=-84.03587156 stress="-0.009392397370326178 -0.000836682493426133 -0.0020534783539390418 -0.000836682493426133 0.040507588406572766 -0.004856189204730156 -0.0020534783539390418 -0.004856189204730156 -0.0186881194939978" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.96675000       4.78572000       2.53721000       0.88155946      -0.73416748       0.23992194
Cr       0.80703000      -0.28268000       5.04528000      -0.76603441       0.15997118      -0.11507106
Cr       0.60693000       1.72710000       2.77894000       0.45946088      -0.26632920      -0.01503268
Cr       2.14197000       2.85553000       5.54796000       1.42837339       1.00588575       0.89835268
Cr      -0.01428000      -1.45861000       7.77557000      -0.84129928      -0.24977758      -0.48459314
O        2.10405000       2.73868000       1.85426000      -0.26533284      -0.03127946       0.13321324
O        0.64633000       3.03626000       6.93470000       0.27987262      -2.32075763       0.19942746
O        0.71435000      -0.14750000       1.76757000      -0.52969367       0.38527843      -0.68850799
O        2.26699000      -1.20722000       5.86083000       1.00014727      -0.53034409       0.75238341
O        0.80975000       3.07202000       4.24025000      -1.94705392      -0.27229258      -0.99762504
O        2.29706000       0.33997000       3.82986000      -0.16408225       1.18719448      -0.35863940
Zn       0.83538000       0.87134000       7.54930000       0.46408276       1.66661817       0.43617059
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.84390887 magmom=17.9997279 free_energy=-83.84814529 stress="-0.02484192905032309 -0.016934725433986313 0.015505313594949196 -0.016934725433986313 -0.005711012488392941 -0.011871044935422393 0.015505313594949196 -0.011871044935422393 -0.05122203502696374" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.84129000       4.75062000       2.55915000       0.85328693      -0.43111495       0.22623221
Cr       0.86350000      -0.27082000       5.06274000      -0.03117198      -0.02034559       0.09493371
Cr       0.59796000       1.67821000       2.71712000      -0.30914052       0.53365467       1.56065492
Cr       2.28405000       2.99539000       5.53577000      -1.51338316      -2.20063730      -0.95243206
Cr      -0.05329000      -1.44840000       7.75547000       0.12790281      -0.49554871       0.93159293
O        2.03547000       2.72555000       1.95692000       0.26259456       0.31413537      -0.58672293
O        0.61563000       2.77980000       6.85262000       1.25975640      -0.02005502       1.53362127
O        0.69893000      -0.00628000       1.85924000      -0.46380308      -0.95461319      -2.67513608
O        2.33806000       4.80802000       5.86511000      -0.94530964       0.84439924       0.64517446
O        0.73555000       2.91350000       4.29328000      -0.01478475       0.49361953      -0.69233956
O        2.30022000       0.27579000       3.89082000       0.40970515       1.29330548      -0.61226808
Zn       0.81776000       0.91289000       7.53642000       0.36434727       0.64320047       0.52668922
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.00749091 magmom=17.9984408 free_energy=-83.01364875 stress="-0.009461871389953564 -0.00879394761918623 0.018846841314487866 -0.00879394761918623 -0.0053906668827107635 0.0008400009353076188 0.018846841314487866 0.0008400009353076188 -0.11052396597921947" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.77156000       4.67989000       2.55705000       0.60945133       0.64881353       0.04024883
Cr       0.91312000      -0.25524000       5.08426000       0.28273672       0.23036462       0.01159288
Cr       0.56578000       1.67447000       2.70712000      -0.76054148      -0.86601353       0.19551032
Cr       2.35972000       3.01351000       5.48029000      -2.27469718      -1.82189215       1.50588442
Cr      -0.07997000      -1.47290000       7.77629000      -0.68381218       0.29606146      -2.89688770
O        1.99093000       2.78640000       2.04353000       0.46925128      -0.30246325      -1.27323705
O        0.75363000       2.66022000       6.97575000       0.00883827       2.67792042      -1.22553343
O        0.54026000      -0.02375000       1.56477000       1.29394327      -0.77991581       4.98415085
O        2.49503000      -1.21696000       5.97025000      -1.20861753      -0.12891809      -1.54344146
O        0.64867000       2.82398000       4.23599000       2.20613868       1.37308805       0.00866387
O        2.39142000       0.38567000       3.93019000      -0.28240302       0.27809512      -1.00650821
Zn       0.82260000       0.96320000       7.55586000       0.33971185      -1.60514038       1.19955668
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.64650505 magmom=18.0001861 free_energy=-83.65422071 stress="-0.016476499380460814 0.02569693568455796 0.012802895450913324 0.02569693568455796 0.021454620192146046 -0.006901370751795706 0.012802895450913324 -0.006901370751795706 -0.028428963291985146" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.70892000       4.62646000       2.50528000       0.88342681       0.57244233       0.17515715
Cr       0.98006000      -0.20717000       5.10287000      -1.65394997       1.24029665      -1.19850579
Cr       0.47295000       1.66418000       2.71048000       0.97124356      -0.00059602       0.54634547
Cr       2.32911000       2.89113000       5.45898000       1.21314646       0.67824432       1.18568263
Cr      -0.11643000      -1.50098000       7.71728000      -0.28135108      -0.18458886       0.62854266
O        2.01623000       2.81870000       1.97889000       0.51227412      -1.29323614      -1.16801791
O        0.92285000       3.10012000       6.93096000      -0.39150720      -1.92145008       0.37905756
O        0.47382000      -0.24917000       1.82040000      -0.93746048       0.45159726      -1.16734615
O        2.37670000      -1.13123000       5.86101000       2.10471478      -1.35938979       0.29221322
O        0.90718000       2.94568000       4.22876000      -1.67933425       0.66116374      -0.96089074
O        2.50573000       0.52390000       3.91163000      -1.19701897       0.13795338       1.03966033
Zn       0.85272000       0.95032000       7.64070000       0.45581621       1.01756321       0.24810158
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.23769654 magmom=17.9987169 free_energy=-83.24528518 stress="-0.03625708405418769 0.016438015115243405 0.025716891736584254 0.016438015115243405 0.021349216151288385 -0.0007744046155039239 0.025716891736584254 -0.0007744046155039239 0.006773941735949716" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.70055000       4.59266000       2.45308000       0.16172499      -1.67132206       1.06348231
Cr       0.98215000      -0.11446000       5.08206000       0.14428977      -1.02779917       0.49474808
Cr       0.42027000       1.66593000       2.72130000       1.25650389       0.05130309       0.34666571
Cr       2.33155000       2.80237000       5.48068000       1.16574583       2.15658673      -0.54132186
Cr      -0.16383000      -1.53994000       7.66192000      -0.90461268       0.52433758       0.68863637
O        2.03693000       2.71945000       1.76637000      -0.60462541      -0.20305481      -0.48714919
O        1.01693000       3.32242000       6.96485000       0.31390528      -3.04931260       0.60452338
O        0.20199000       5.64592000       1.95688000      -0.10285816       1.87908691      -2.11668289
O        2.54781000      -1.20387000       5.72933000      -0.37412435      -0.26267209       0.58772148
O        0.95792000       3.14308000       4.16855000      -1.23955819      -0.56215534      -0.62943592
O        2.46645000       0.65119000       4.08615000      -0.26244949       1.64522336       0.05424114
Zn       0.90338000       0.95890000       7.73148000       0.44605853       0.51977841      -0.06542861
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.45100234 magmom=18.0008862 free_energy=-84.45872545 stress="-0.0013089563240242733 -0.012971401698286473 0.02004222176451821 -0.012971401698286473 0.03325506621323431 -0.01133980245007455 0.02004222176451821 -0.01133980245007455 0.014679661595771054" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.70405000       4.50385000       2.44686000      -0.78016024       0.18647385       0.31842320
Cr       0.97387000      -0.07967000       5.08950000       1.03198937      -0.69044098       0.37472036
Cr       0.43070000       1.68337000       2.73776000       0.39854080      -0.42201058      -0.27085427
Cr       2.38323000       2.83730000       5.45918000       0.18993043       1.03504786      -1.31497782
Cr       2.77778000      -1.56927000       7.63273000       0.13559823      -0.13435872       0.84775382
O        1.96438000       2.60630000       1.64665000       0.24949193      -0.26456721       1.11538195
O        1.10875000       3.09690000       7.15786000      -0.08360541      -1.05839484      -0.62127501
O        0.05716000       5.71940000       1.72962000       0.58030841       0.62105751       0.67679435
O        2.57120000       4.81445000       5.72015000      -2.06445864      -0.22701814       0.01541611
O        0.79334000       3.18090000       4.01805000       0.25390116       0.28837866      -0.19740633
O        2.43575000       0.97691000       4.30339000       0.11800940       0.39080489       0.38879799
Zn       0.96218000       0.97633000       7.78131000      -0.02954543       0.27502771      -1.33277434
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.49259935 magmom=18.005225 free_energy=-84.50128582 stress="0.003978928176356023 -0.0009209394025879922 0.019105589241912375 -0.0009209394025879922 0.0020674111624135864 -0.025389695125927033 0.019105589241912375 -0.025389695125927033 0.0025827703115114636" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.66881000       4.45139000       2.43780000      -0.39552817       1.18944218      -0.10842718
Cr       0.99933000      -0.09396000       5.12670000      -0.26221408       0.17129229       0.59125503
Cr       0.44608000       1.68127000       2.73765000      -0.51328585      -1.22957245       0.42801902
Cr       2.42746000       2.92261000       5.36447000      -0.58336107       0.59383420       0.03273067
Cr       2.72601000      -1.60924000       7.64671000       0.00359546       0.30916866       0.10353051
O        1.93203000       2.50681000       1.82234000       0.64947535       0.22724709      -0.85093749
O        1.19214000       2.82163000       7.22123000      -0.01644629       0.96196689      -1.46464429
O        0.13315000      -0.24545000       1.66139000       0.39265847      -0.55075062       2.44130241
O        2.39388000       4.81087000       5.72314000       0.10557789       0.62765948      -0.39942689
O        0.71357000       3.23623000       3.88273000       0.53482108       1.19436253       0.21200760
O        2.48112000       1.20534000       4.54592000      -0.10865416      -2.55968925      -0.64196929
Zn       1.01017000       0.98822000       7.75446000       0.19336138      -0.93496101      -0.34344009
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.72603525 magmom=17.9978021 free_energy=-84.73088986 stress="-0.029830079386713268 0.01606370256928917 0.021417383872987795 0.01606370256928917 0.011808449296029075 -0.0034089979900423224 0.021417383872987795 -0.0034089979900423224 0.02039692341390081" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.61478000       4.48360000       2.40791000      -0.22278307       0.72547783      -0.05360668
Cr       0.99943000      -0.09573000       5.19902000      -1.05720488       0.07981544       0.44242313
Cr       0.43154000       1.62173000       2.75983000       0.36523514      -0.47452491       1.09501646
Cr       2.42769000       3.01902000       5.25281000      -0.70428502      -0.71014864       0.23841307
Cr       2.58091000       4.44323000       7.69182000       0.04420029       0.46906401       0.24917746
O        1.97980000       2.48696000       1.92457000      -0.20909148       0.43918004      -1.61146578
O        1.28218000       2.83197000       7.01568000      -0.42404194       0.06984278      -0.47377828
O        0.15657000      -0.25117000       1.90406000       0.47762132      -0.23269715      -0.36826249
O        2.40429000      -1.20725000       5.71447000       1.87275080      -1.30936274       1.02754119
O        0.73972000       3.41891000       3.83780000      -0.11235068      -0.94081029       0.84886517
O        2.53353000       1.02499000       4.69797000      -0.33889251       2.12084572      -1.49010361
Zn       1.06071000       0.94862000       7.69781000       0.30884201      -0.23668208       0.09578036
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.37849944 magmom=17.9944082 free_energy=-84.3835102 stress="-0.03319933055410616 0.004146358144137014 0.03876505022210845 0.004146358144137014 0.006358352086621585 -0.003386331400398874 0.03876505022210845 -0.003386331400398874 -0.0011773309356231496" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.54018000       4.56016000       2.36896000       1.30875548      -2.32976586       0.49077386
Cr       0.96197000      -0.08970000       5.31501000       1.84341319       0.58216525      -0.52759173
Cr       0.41916000       1.53847000       2.83819000       0.76653213       1.39450505      -0.33293929
Cr       2.37831000       3.08760000       5.14429000       0.33679181      -0.96891569       0.76841248
Cr       2.54215000       4.42152000       7.75149000       0.43493524      -0.01131584       0.30404706
O        1.99468000       2.55527000       1.79725000      -0.28022493      -0.14683797      -0.38828970
O        1.31831000       2.94561000       6.73573000      -1.47668514      -1.50344855       1.44873666
O        0.23664000      -0.33936000       2.09945000      -1.41113150       1.68063213      -1.57962417
O        2.49949000       4.84054000       5.85980000      -1.40936580       0.75330750      -0.39920251
O        0.80332000       3.44849000       3.91381000       0.35524272      -0.57236815      -0.37857128
O        2.53964000       1.07316000       4.58769000      -0.82076533       0.49171766      -0.23885919
Zn       1.13162000       0.87958000       7.63775000       0.35250213       0.63032449       0.83310781
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.36814963 magmom=18.0011735 free_energy=-84.37508145 stress="-0.018752161284814075 -0.001053735267437002 0.027669868386834974 -0.001053735267437002 0.022032402003453327 -0.011751954744289327 0.027669868386834974 -0.011751954744289327 -0.014189465783521689" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.50466000       4.53223000       2.34103000       0.09339905      -0.90196563      -0.00966274
Cr       1.01508000      -0.04906000       5.41944000       0.59157318       1.15152703      -2.02440980
Cr       0.44323000       1.53949000       2.88471000       1.24064996       1.77808590      -1.85218227
Cr       2.34076000       3.11031000       5.10133000       1.84257156      -0.61365137       2.79950443
Cr       2.52437000       4.39269000       7.81639000       0.42994693       0.07687445      -0.12818079
O        1.94036000       2.62011000       1.66856000       0.26758982      -0.25186557       0.37912378
O        1.13024000       2.83410000       6.66840000      -0.66793361      -0.57709042       0.39323545
O        0.12828000      -0.24464000       2.02947000      -0.14123600      -0.20208176      -0.74554846
O        2.59733000      -1.15367000       5.93094000      -1.19492851      -0.80581325      -0.85912021
O        0.93079000       3.35291000       3.90681000      -1.96143193       0.56182897      -0.95164335
O        2.40771000       1.21077000       4.42761000      -0.60728887      -1.32487361       1.58452551
Zn       1.23118000       0.82872000       7.61105000       0.10708844       1.10902527       1.41435846
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.92170405 magmom=17.9971717 free_energy=-83.92946693 stress="0.0038290278364795875 0.010184119134039483 0.019466594253776295 0.010184119134039483 -0.007072967033023879 -0.022423254916840194 0.019466594253776295 -0.022423254916840194 -0.035282958174594786" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.47452000       4.43010000       2.29231000      -0.55626692       2.01236347       0.20119948
Cr       1.09914000       0.05526000       5.43402000      -3.78075133      -0.63907250      -0.94763792
Cr       0.52292000       1.64653000       2.82975000      -0.60217126      -0.55593011      -0.40534105
Cr       2.36671000       3.09246000       5.21488000      -0.74810925      -1.26551484      -0.07483754
Cr       2.74285000       6.02713000       0.00821000       0.05892084       0.89111231      -3.31641293
O        1.88072000       2.67902000       1.69309000       0.98559649      -1.20614707      -0.32589367
O        0.77895000       2.61421000       6.63655000       0.30427363       0.64577614      -0.25979184
O        2.94740000      -0.16392000       1.82944000       0.91257348      -0.86231025       2.69106358
O        2.40876000      -1.15903000       5.84180000       2.33474107      -1.26318191       0.55031432
O        0.83585000       3.33078000       3.77707000      -0.75410673       0.66134301       2.08188883
O        2.22195000       1.17032000       4.46028000       2.06414028       1.07079768      -1.11738257
Zn       1.36005000       0.81503000       7.64770000      -0.21884031       0.51076409       0.92283132
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.16039353 magmom=18.0021273 free_energy=-84.16707379 stress="-0.0004648133797060085 -0.0037105712583869457 0.005743425275676074 -0.0037105712583869457 0.0010369033528715938 -0.018225504149111598 0.005743425275676074 -0.018225504149111598 -0.016621428171073212" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.41051000       4.42424000       2.24222000      -1.06263424       1.55780335       1.10920171
Cr       1.03197000       0.09699000       5.38711000      -0.91207066      -1.52672930      -0.91401484
Cr       0.56789000       1.73922000       2.76079000      -1.47094874      -1.21064263       2.00829517
Cr       2.34328000       3.01052000       5.32535000      -3.16199507       0.07163124      -3.76741275
Cr       2.55658000       4.37672000       7.79732000       0.23626305       0.84781487      -0.53232385
O        1.96180000       2.59732000       1.78870000       1.38636579       0.05264155      -0.55339404
O        0.53028000       2.53659000       6.55977000       2.89714181      -0.58228407       2.65315620
O        2.91678000      -0.26117000       1.91775000       1.27237337      -0.16429329      -0.10361326
O        2.42742000       4.83677000       5.82293000      -0.21006751       1.46955157       0.65317169
O        0.63233000       3.41351000       3.89838000       0.88323078      -0.06073308      -0.29222749
O        2.31877000       1.21590000       4.37179000       0.37945623      -0.39857348      -0.15506871
Zn       1.47319000       0.82171000       7.71757000      -0.23711481      -0.05618674      -0.10576985
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.34197311 magmom=18.0025495 free_energy=-84.34738915 stress="-0.011563314231079811 0.009858771514287223 0.008661008012382052 0.009858771514287223 0.013960971474437834 -0.0035900924188544997 0.008661008012382052 -0.0035900924188544997 -0.00236555362922944" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.31398000       4.50796000       2.23881000       2.10463142      -1.82772224       1.00931245
Cr       0.92753000       0.03826000       5.30356000       1.49843777       0.06612399      -0.87046014
Cr       0.54435000       1.76721000       2.79021000       1.41826746      -1.35306001       1.36562241
Cr       2.20630000       2.93710000       5.27698000       0.17622119       1.16328348       0.15832774
Cr       2.59856000       4.43041000       7.71124000       0.51904354       0.01080618       1.70964933
O        2.16605000       2.55888000       1.87122000      -1.50253644       1.34669448      -0.82836113
O        0.65393000       2.50202000       6.71891000       0.38513096       0.38705933      -0.34834527
O       -0.04795000       5.66941000       1.96862000      -1.67730274       2.58785903      -1.28197064
O        2.59635000      -1.13872000       5.90262000      -2.14598762      -1.07486112      -1.02090194
O        0.62106000       3.46217000       3.98919000       0.92436204      -0.51237805      -0.24047786
O        2.46426000       1.18501000       4.32082000      -1.31659447      -0.77806123       0.69918694
Zn       1.56085000       0.81979000       7.76941000      -0.38367311      -0.01574385      -0.35158190
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.8777832 magmom=18.030804 free_energy=-84.88572839 stress="-0.003204492983698892 0.019807688870253175 -0.004555668392137358 0.019807688870253175 0.03285782568947595 -0.0019140764820727062 -0.004555668392137358 -0.0019140764820727062 -0.010143857692721116" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.30906000       4.53456000       2.28586000       0.70457058       0.20403093      -0.07504420
Cr       0.88825000      -0.04558000       5.20032000      -0.42683462      -0.71613401       0.56678614
Cr       0.55814000       1.73379000       2.88497000       0.11501514      -0.68742900      -0.84099090
Cr       2.09518000       2.93157000       5.23104000       2.53140221       0.72312266       2.24945596
Cr       2.77631000      -1.59796000       7.70042000       0.04630754      -0.06490266      -0.09442222
O        2.14025000       2.73195000       1.90553000      -0.33727807      -0.14951516      -0.10670272
O        0.85961000       2.58342000       6.79788000      -0.26342868       0.20492593      -0.50425676
O        0.01041000      -0.27036000       1.78604000      -0.08879069       0.38883944       0.80599198
O        2.34859000      -1.16001000       5.84001000       0.56902110      -1.53932439      -0.50748179
O        0.78403000       3.39267000       3.99308000      -1.83403564      -0.06442883      -0.41517134
O        2.40765000       1.02175000       4.42941000      -0.50975685       1.40230765      -0.71063279
Zn       1.61766000       0.81321000       7.78862000      -0.50619203       0.29850744      -0.36753134
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.34293295 magmom=17.999312 free_energy=-84.35163486 stress="0.012806905832738014 0.008853429550680409 0.02524698197119018 0.008853429550680409 -0.011082507976638678 -0.026974418281313122 0.02524698197119018 -0.026974418281313122 -0.006899992938656168" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.35405000       4.57038000       2.33133000      -0.62977038       1.36063048       0.11739713
Cr       0.83112000      -0.16156000       5.13988000      -1.21573667      -0.18412607       0.50054837
Cr       0.56494000       1.68033000       2.92202000      -0.71947789       0.04131599      -1.31940214
Cr       2.11100000       2.96544000       5.28837000       1.86817732      -2.14049376      -1.12026450
Cr      -0.16559000      -1.54785000       7.68771000      -0.33353438      -0.13745500      -1.57195846
O        2.03129000       2.85395000       1.93981000       0.80748743      -1.77689542      -1.03057616
O        1.00032000       2.73136000       6.77370000      -1.46024065      -0.69450837       1.31447038
O        2.93685000      -0.07893000       1.71082000       0.74279487      -0.84357143       2.11590777
O        2.12594000       4.71382000       5.69613000       1.77024937       2.66618452       0.97550386
O        0.70799000       3.28360000       3.95829000      -0.58688450       0.82471255       0.77663637
O        2.29299000       1.03655000       4.48548000       0.27253275       0.33404713      -0.61905104
Zn       1.64124000       0.81509000       7.78152000      -0.51559726       0.55015937      -0.13921157
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.40245782 magmom=17.9972599 free_energy=-84.40996065 stress="-0.00829977594689915 -0.027045317830417318 0.05185248761682592 -0.027045317830417318 0.012862998662225893 -0.009751391324259175 0.05185248761682592 -0.009751391324259175 0.012919165035415802" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.38158000       4.68172000       2.36807000       0.09070872      -0.99918692      -0.06114524
Cr       0.71808000      -0.28490000       5.11108000       4.12146447       4.15785447      -1.59658705
Cr       0.50947000       1.65108000       2.87040000      -0.70302274       1.24882595       0.11818831
Cr       2.22399000       2.90975000       5.33041000      -0.83281066      -0.00312881       0.81425608
Cr      -0.11072000      -1.50537000       7.61903000      -0.35212682      -0.37938945       1.06512228
O        1.98360000       2.71260000       1.87732000       0.28148510      -0.17097691       0.41133653
O        0.91758000       2.82026000       6.88461000      -0.48234619      -0.47179751      -0.14427924
O        0.01960000      -0.09676000       1.91911000       0.49136425      -0.39346574      -0.60574712
O        2.32024000       4.84907000       5.70721000      -3.85104162      -3.20067714       1.72769346
O        0.55237000       3.25869000       4.05155000       2.01886611       0.68984172      -0.88121027
O        2.23509000       1.08984000       4.46248000      -0.17369106      -0.94619694      -0.56117029
Zn       1.63288000       0.83555000       7.75471000      -0.60884955       0.46829729      -0.28645745
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.19247532 magmom=17.998735 free_energy=-84.19385492 stress="-0.012184635674094592 0.0198340744069357 0.008282402250617087 0.0198340744069357 0.019288025757465854 -0.00396576030227391 0.008282402250617087 -0.00396576030227391 0.0032321701507629437" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.44474000       4.76401000       2.39953000       2.69080698      -3.31815868       0.72835099
Cr       0.74131000      -0.24551000       5.03616000      -0.53905454      -0.31307270       1.02077938
Cr       0.38826000       1.70137000       2.79450000       0.76245301      -0.31592074       1.75881848
Cr       2.31867000       2.81517000       5.39470000      -1.25249208       1.18462980       0.44065716
Cr      -0.06717000      -1.48670000       7.60767000       0.19048736      -0.12029119       2.60634190
O        1.93421000       2.47460000       1.91304000      -0.40607959       1.15227006      -0.93331760
O        0.69516000       2.85086000       7.00364000       0.36524749      -1.44107163      -0.72933533
O        0.20643000      -0.19971000       2.03456000      -2.17191899       2.44000123      -1.69975439
O        2.13418000       4.75158000       5.90784000       0.37331662       0.15654369      -2.44635182
O        0.72481000       3.30375000       4.10484000      -0.07625692      -0.39640577      -0.42347691
O        2.19414000       0.96042000       4.36788000       0.52784256       0.56626400      -0.28045491
Zn       1.58481000       0.87960000       7.70244000      -0.46435190       0.40521193      -0.04225695
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.23817143 magmom=18.0056283 free_energy=-84.24019005 stress="0.008381869193231958 0.008004232026302203 0.002578981359706032 0.008004232026302203 0.03285166803502517 -0.01704543745393292 0.002578981359706032 -0.01704543745393292 0.008664266361013674" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.60908000       4.70867000       2.45149000      -0.15516575      -0.21679519      -0.12679758
Cr       0.76915000      -0.18825000       5.01547000      -0.57715518      -1.80782349       1.51659706
Cr       0.30122000       1.75340000       2.79660000       0.73097593      -0.78161489       0.85218169
Cr       2.33433000       2.78812000       5.46548000      -1.08936734       0.67701740      -1.39095960
Cr      -0.03188000      -1.48981000       7.69860000      -0.52498787       0.06458345      -0.34445397
O        1.81158000       2.44588000       1.85741000       0.28511973       1.38757172      -1.10201140
O        0.50984000       2.70521000       7.00299000       1.03855899      -0.69816966       0.24708354
O        0.16163000      -0.06549000       1.84722000       0.59009857      -0.68202933       0.15085910
O        2.02485000       4.63946000       5.84468000       1.73813755       1.34505167       0.26508359
O        0.90153000       3.24996000       4.09891000      -1.66274064      -0.49725304      -0.16499167
O        2.27851000       0.86359000       4.29929000      -0.05851747       1.22529753       0.02110722
Zn       1.50986000       0.93480000       7.64062000      -0.31495653      -0.01583618       0.07630201
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.24311275 magmom=18.2488342 free_energy=-84.25504512 stress="0.002763542422550871 0.00972468748309425 0.0009520723684248633 0.00972468748309425 0.02548722962865993 -0.010179857843547932 0.0009520723684248633 -0.010179857843547932 -0.021944341762049013" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.76303000       4.62664000       2.48584000      -0.39799595       0.26255422      -0.23413425
Cr       0.77331000      -0.22371000       5.08764000       1.87296560      -0.03260065       0.29147908
Cr       0.26497000       1.76895000       2.81684000       0.39991350      -0.56066343      -1.80838417
Cr       2.28280000       2.81376000       5.44656000      -0.53187611       0.04038409      -0.97878279
Cr      -0.03080000      -1.49853000       7.75723000      -0.40812331       0.27518222      -2.79853374
O        1.71934000       2.68398000       1.70813000       0.55496950       0.10645758       0.60580358
O        0.46556000       2.53006000       6.99012000       0.39709339       1.11706799      -0.60420272
O        0.17655000      -0.04254000       1.68981000       0.17007711      -1.01291371       3.46928253
O        2.27988000       4.77377000       5.80330000      -0.68692957      -1.01870510       0.41791069
O        0.78577000       3.10147000       4.11268000      -0.23180333       1.47703986       0.49792479
O        2.38785000       0.90863000       4.35388000      -1.26128715       0.16540320       0.54658966
Zn       1.42200000       0.97384000       7.57985000       0.12299632      -0.81920629       0.59504735
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.33251835 magmom=18.0026529 free_energy=-84.33928986 stress="-0.013797086334315832 -0.009614926157334676 0.017801187228508583 -0.009614926157334676 -0.002942479935605362 -0.016210711848380008 0.017801187228508583 -0.016210711848380008 -0.004269153756958879" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.88222000       4.57427000       2.47800000      -1.17451979       2.25854761       1.05475830
Cr       0.88119000      -0.25221000       5.18274000       1.33540622       1.17187712      -0.50916473
Cr       0.24800000       1.76507000       2.74570000       0.21640843      -0.40542695       0.70810386
Cr       2.19857000       2.83792000       5.36920000      -1.03712237      -0.50123336       1.08971151
Cr      -0.05928000      -1.49979000       7.72145000      -0.03898287      -0.47071342       1.04658453
O        1.73188000       2.89877000       1.78615000       0.25432212      -2.47783962      -1.13903762
O        0.47857000       2.63271000       6.86632000       0.80459341       0.04180490       0.14265639
O        0.25239000      -0.15763000       1.91441000       0.72117205       0.08654430      -0.54798425
O        2.42092000       4.75318000       5.86130000      -2.18185548      -0.70208934      -0.40161048
O        0.60433000       3.13292000       4.19003000       1.24993875       1.22582118      -1.88587988
O        2.35411000       0.95676000       4.52056000       0.03800300      -0.18050507      -0.41618768
Zn       1.33789000       0.95907000       7.53934000      -0.18736347      -0.04678735       0.85805005
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.35563236 magmom=18.0013469 free_energy=-84.3583757 stress="-0.011789949968542195 -0.010730847864585193 0.016625269308136445 -0.010730847864585193 -0.01000672545202577 -0.014602810486847419 0.016625269308136445 -0.014602810486847419 0.02038966718518728" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.94125000       4.62860000       2.46882000      -0.77687407      -0.31614411       1.03397644
Cr       1.04439000      -0.22143000       5.25272000      -3.49107399      -0.18739211      -0.28348762
Cr       0.24183000       1.74434000       2.68571000       0.80236282       0.07189273       1.60359597
Cr       2.08700000       2.83571000       5.33558000       0.54272173       0.48677781       0.05830419
Cr      -0.09271000      -1.52359000       7.72365000       0.06121919      -0.50764406       0.58631165
O        1.77174000       2.73058000       1.85576000      -0.29145393      -0.94161297      -1.23649541
O        0.59368000       2.79297000       6.74617000       0.16405041      -1.51699691       0.77620268
O        0.45250000      -0.23345000       2.08126000       0.59335579       1.06238989      -1.46147087
O        2.21753000       4.66840000       5.87861000       1.60319069       0.72246851       0.02752306
O        0.57676000       3.31255000       4.04849000      -0.42907293      -0.19724731      -0.81627073
O        2.35517000       0.95975000       4.63579000       1.46850048       0.84682199      -1.18247505
Zn       1.25076000       0.92512000       7.53741000      -0.24692619       0.47668656       0.89428570
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.7936353 magmom=17.9994057 free_energy=-84.79459473 stress="0.004471043570978564 0.008939268351605696 0.01541292414919253 0.008939268351605696 0.011446318503164118 -0.019265215357210635 0.01541292414919253 -0.019265215357210635 0.02295798042642366" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.95711000       4.67656000       2.49240000       0.93032329      -1.27331582       1.22529759
Cr       1.04219000      -0.17730000       5.30020000      -1.54472422       0.60861739      -0.84981303
Cr       0.27684000       1.72708000       2.70347000       1.00394943      -0.44712079       1.25134147
Cr       2.01170000       2.86523000       5.31179000       1.90874951       0.88128149      -0.73406408
Cr      -0.11559000      -1.57885000       7.75500000       0.31833662      -0.11635166       0.34076107
O        1.79170000       2.45678000       1.75722000      -0.06030414       0.80227531      -1.10668308
O        0.71594000       2.72177000       6.74644000      -0.87325818      -0.48551976       0.40104917
O        0.65931000      -0.19123000       1.98482000      -1.71837963       0.34814064      -1.15898960
O        2.28322000       4.73730000       5.87080000       1.03925139      -0.45525762      -0.06112358
O        0.53437000       3.40946000       3.81556000      -0.26724818       0.11206107       0.30223361
O        2.53682000       1.02186000       4.59254000      -0.70964107       0.00752972      -0.42782114
Zn       1.15457000       0.90439000       7.57791000      -0.02705482       0.01766002       0.81781159
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.48606441 magmom=18.4584646 free_energy=-84.49838521 stress="0.01872677334101816 -0.017169372966049465 -0.0006516022993012582 -0.017169372966049465 0.020005493797553734 -0.013980074549343968 -0.0006516022993012582 -0.013980074549343968 -0.020822819642282473" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.00318000       4.67970000       2.56480000      -0.27777838      -0.32447775      -0.04936059
Cr       0.95793000      -0.09730000       5.30619000       2.18193170       0.13386391      -0.75864299
Cr       0.37530000       1.69457000       2.77667000       0.40517693      -0.10046940      -1.76924397
Cr       2.03875000       2.95030000       5.26455000       1.31062098       0.02763775      -0.02087682
Cr      -0.21862000       4.43223000       7.78663000      -0.02918880      -0.07843372      -1.75150149
O        1.82514000       2.29806000       1.57014000       0.64250653       0.28499892       1.04900655
O        0.70994000       2.60302000       6.77747000      -0.03790064       0.51486290      -0.07368641
O        0.56817000      -0.17057000       1.72734000       0.10857791      -1.08047215       2.82500861
O        2.52201000       4.79068000       5.86062000      -2.43037944      -0.21413830      -0.07469869
O        0.44351000       3.49158000       3.60646000       0.00566492       0.56159757       0.43564762
O        2.60404000       1.05944000       4.47258000      -1.84603714      -0.09534909       0.30578550
Zn       1.04641000       0.87757000       7.65396000      -0.03319457       0.37037936      -0.11743732
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.82928239 magmom=17.9910365 free_energy=-84.8355286 stress="-0.013360988515305641 -0.024388467465271853 0.011717508454608453 -0.024388467465271853 0.010792483834501352 -0.0008802779679157831 0.011717508454608453 -0.0008802779679157831 0.005980393656734103" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.03273000       4.66654000       2.63690000      -3.29929840      -0.53093706      -0.17755795
Cr       0.95913000      -0.02145000       5.28533000      -0.56686853      -0.44108372      -0.23505163
Cr       0.49795000       1.66238000       2.75171000      -0.48209549      -0.51624734       0.32208386
Cr       2.16545000       3.04177000       5.23603000       0.47532100      -1.00641971      -0.13188294
Cr      -0.19661000       4.35350000       7.73141000      -0.15211626       0.28057919      -0.16529199
O        1.98537000       2.19912000       1.69036000       0.09906688       0.42908515      -0.71496848
O        0.67434000       2.69094000       6.69505000       0.21490764       0.13555790      -0.04246594
O        0.39934000      -0.34865000       1.83737000       2.31984091       1.58758410      -0.43417405
O        2.46589000      -1.22568000       5.81288000      -0.30501203       0.27189490       0.36340432
O        0.37261000       3.62185000       3.47671000       1.51573566      -1.61511051       1.67836137
O        2.38625000       1.07607000       4.42415000      -0.03847833       1.06199061      -0.45269030
Zn       0.92711000       0.83618000       7.71878000       0.21899695       0.34310651      -0.00976628
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.71573578 magmom=17.9967203 free_energy=-84.71990185 stress="-0.019879007081065006 -0.0077410280920259455 0.002841131577445622 -0.0077410280920259455 -0.0065516919880897065 0.0026774786713951787 0.002841131577445622 0.0026774786713951787 0.0025829233158661752" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.93750000       4.62870000       2.68840000       0.30224104      -0.16555363      -0.27261252
Cr       0.92958000       0.02698000       5.25656000      -2.81938974       0.34919275      -0.04368513
Cr       0.59201000       1.60890000       2.71900000       0.17805936      -0.53526800       1.95824449
Cr       2.31780000       3.07893000       5.22043000      -1.65854006      -0.08110849      -1.10124358
Cr      -0.17869000       4.30029000       7.65981000      -0.32459784       1.18313907       1.26082332
O        2.12202000       2.19075000       1.77266000      -0.76438773       0.77758900      -1.85376183
O        0.66505000       2.87579000       6.53042000       1.07590659      -1.10720948       0.38031644
O        0.53025000      -0.36140000       1.95239000       0.06759639       0.78752584      -0.99028845
O        2.27438000      -1.14741000       5.81209000       2.21572677      -0.67284837       0.29827611
O        0.47143000       3.55814000       3.58890000       0.26045258      -0.85615579       0.92429450
O        2.18582000       1.23485000       4.39512000       1.14172754       0.11107573      -0.65395933
Zn       0.82466000       0.80055000       7.76789000       0.32520511       0.20962138       0.09359599
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.70751773 magmom=17.9947421 free_energy=-84.71314378 stress="0.0023823640917279825 -0.020376102681924742 0.017202796147554423 -0.020376102681924742 -0.0037642662498648793 -0.0025836051632891236 0.017202796147554423 -0.0025836051632891236 0.005499893592006159" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.85534000       4.58985000       2.71046000       1.79014243      -0.06281218      -0.73572150
Cr       0.79304000       0.06368000       5.24767000       1.00775677       0.82477830       0.01515452
Cr       0.66930000       1.54995000       2.76371000      -0.35073063       1.37132927      -0.07118639
Cr       2.36626000       3.09773000       5.17796000      -2.00259515       0.40805145       0.07651674
Cr      -0.16877000       4.30322000       7.66057000      -0.01366823       0.80488648       0.70750028
O        2.12304000       2.28878000       1.63213000       0.20181918       0.06158768       0.26920279
O        0.77864000       2.92858000       6.43112000       0.56792056      -1.07501850       1.15058143
O        0.66387000      -0.27087000       1.89486000      -1.26848606      -0.66769381      -0.20441317
O        2.43508000      -1.09601000       5.80667000      -1.23909644      -0.65822627      -0.16893531
O        0.61718000       3.39775000       3.75533000       0.53554608       0.64536695      -0.94133694
O        2.18055000       1.33143000       4.32570000       0.47987853      -1.96370225      -0.08834151
Zn       0.75625000       0.77585000       7.80538000       0.29151296       0.31145288      -0.00902095
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.74769486 magmom=17.9979917 free_energy=-84.75520338 stress="0.008206757712788617 -0.019531475140596437 0.01655009832608837 -0.019531475140596437 0.006802841783172275 0.008092470668761866 0.01655009832608837 0.008092470668761866 0.01762910054566688" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.85555000       4.56802000       2.66382000       1.56465294       0.80697467      -1.72090796
Cr       0.69438000       0.13429000       5.26112000       2.15545602      -0.47942971       0.36629814
Cr       0.73876000       1.56058000       2.79031000      -0.49116858       0.22429358      -1.11135344
Cr       2.30865000       3.13061000       5.13640000       0.98204261      -1.18197310       0.67357478
Cr      -0.14365000       4.35048000       7.70532000      -0.23739884       0.05899758      -0.59682782
O        2.14314000       2.40306000       1.60711000       0.46766692       0.03099232       0.42187061
O        0.94779000       2.83392000       6.50014000      -1.05875199      -0.45584919       0.33289107
O        0.55224000      -0.32936000       1.82769000      -0.52113522      -0.19809010       0.65938983
O        2.43424000      -1.13549000       5.76261000      -1.44167132      -0.43117663       0.50280756
O        0.87058000       3.33021000       3.75966000      -1.53132019       0.11153472       0.70529367
O        2.28245000       1.09474000       4.27024000      -0.24943390       0.93074007      -0.18723921
Zn       0.69941000       0.75850000       7.83705000       0.36106154       0.58298579      -0.04579722
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.75507148 magmom=17.9986096 free_energy=-83.76011474 stress="-0.006496002659683799 -0.015053715737005967 0.0024582306587605904 -0.015053715737005967 0.012188601628857324 0.004514223797866069 0.0024582306587605904 0.004514223797866069 0.003571574878643992" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.91734000       4.57878000       2.47843000      -2.75455037      -2.37517432       1.33733062
Cr       0.68976000       0.17755000       5.32414000       1.23816335      -2.28248861       0.63004217
Cr       0.79974000       1.61397000       2.73728000      -0.53668534      -0.34163916       0.22976589
Cr       2.26403000       3.10527000       5.14534000       1.79137180      -1.45675173       1.90385288
Cr      -0.11058000       4.41041000       7.73575000      -0.71954881      -0.69459073      -1.04234125
O        2.27743000       2.55961000       1.77948000       0.42171289      -0.10542054      -0.62670918
O        0.96837000       2.64776000       6.64504000      -0.85332558      -0.20961914      -0.44891858
O        0.20270000       5.60024000       1.82941000       3.49425078       2.67421365      -1.36821889
O        2.18382000      -1.21453000       5.81044000       1.16851679       1.15566986       0.61888927
O        0.99420000       3.30560000       3.81163000      -2.35205237       0.66058214      -0.23359041
O        2.38840000       0.90761000       4.17018000      -1.38441096       1.89112619      -0.98213081
Zn       0.85104000       2.42557000       0.00847000       0.48655783       1.08409238      -0.01797171
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.18080947 magmom=18.0012374 free_energy=-84.18893324 stress="0.01787792471075858 0.014480908895309728 -0.01709380576676057 0.014480908895309728 0.024599818140100028 -0.005290781209731656 -0.01709380576676057 -0.005290781209731656 0.014077618820038648" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.88214000       4.50510000       2.28177000      -0.71308891       1.40138406       1.14410450
Cr       0.73510000       0.08637000       5.42327000      -0.46538403       0.10053005      -1.98489318
Cr       0.83814000       1.67479000       2.67646000       0.33191994      -0.61337179       2.08424975
Cr       2.28070000       3.00306000       5.25654000      -0.29986960      -0.24634277      -0.31785784
Cr      -0.11054000       4.43234000       7.70940000      -0.41983585      -0.01836048      -0.58819705
O        2.47935000       2.74700000       1.90787000      -0.59790195      -1.29441915      -2.01896300
O        0.81042000       2.45446000       6.70688000      -0.35410945       0.63474211      -0.85718882
O        0.38743000       5.72525000       1.68668000       0.50631050       0.21822115       1.34145720
O        2.17151000      -1.10283000       5.97574000       1.23532775      -1.07634954      -0.37864493
O        0.79427000       3.36165000       3.90930000       0.62444570       0.13649216       0.46592372
O        2.33817000       0.99929000       3.98829000       0.02590673       0.04149686       1.05602126
Zn       0.80742000       2.47952000       0.03547000       0.12627918       0.71597735       0.05398839
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.07034074 magmom=17.9993104 free_energy=-84.07738188 stress="0.0005375759006956046 0.015070602445779992 -0.028620405100596012 0.015070602445779992 0.017263806936708984 0.007696469452814026 -0.028620405100596012 0.007696469452814026 -0.0017184323215409638" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.81275000       4.48703000       2.17886000       0.84244866       0.65709275       1.15157307
Cr       0.75825000      -0.00886000       5.42299000       1.18254773       0.65378813      -1.92862129
Cr       0.87591000       1.70422000       2.72513000      -0.21096861      -0.27667848       1.28447625
Cr       2.27327000       2.91095000       5.32260000      -1.31305672       0.74671454      -1.63797386
Cr      -0.12672000       4.44077000       7.68476000       0.42246666      -0.01058790       1.72560888
O        2.51643000       2.75171000       1.73335000      -0.13886323      -1.05868447      -0.34792199
O        0.62584000       2.44492000       6.60801000       0.91975281       0.12814543       0.53844511
O        0.75125000      -0.21417000       1.68218000      -1.32413781       0.86112354       0.80327741
O        2.36978000      -1.14098000       6.00773000      -1.50762747      -1.19130339      -1.68753053
O        0.73480000       3.42092000       4.08437000       0.83489906      -0.16099528      -0.89826944
O        2.30494000       1.09505000       4.02615000       0.22393324      -0.42092914       1.41486828
Zn       0.77989000       2.54915000       0.05395000       0.06860567       0.07231428      -0.41793189
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.69283715 magmom=18.3913747 free_energy=-84.70284759 stress="0.00931175868272912 0.0013811434839781183 -0.017594354626098912 0.0013811434839781183 0.015426248173349954 -0.014337637705966457 -0.017594354626098912 -0.014337637705966457 0.02807850364058939" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.78830000       4.52081000       2.13954000       0.54149008      -0.23253235       0.56159852
Cr       0.82059000      -0.08237000       5.34113000       0.72983707      -0.25001522      -0.93540389
Cr       0.89665000       1.71331000       2.84646000      -0.45997846       0.13751287       0.21312969
Cr       2.20777000       2.87182000       5.28026000       0.69574240       0.78937553       0.11334150
Cr      -0.01902000      -1.63451000       7.73455000      -0.08229168       0.13005647      -0.31249106
O        2.43361000       2.61545000       1.57210000      -0.09437660       0.40641604       1.11477467
O        0.61454000       2.52247000       6.59038000       0.74759834      -0.39457615       1.00388830
O        0.77614000      -0.01578000       1.79613000      -0.62698173      -0.33233313       0.22800792
O        2.30194000       4.75517000       5.82324000      -0.71868555       0.65737583       0.94822099
O        0.83254000       3.40062000       4.08709000      -0.83428096      -0.30639211      -2.30020652
O        2.31853000       1.11323000       4.29412000      -0.16081185      -0.73049801       0.14674381
Zn       0.76388000       2.60818000       0.04270000       0.26273895       0.12561023      -0.78160392
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.31999736 magmom=18.2933327 free_energy=-84.33010597 stress="0.016078321556793996 -0.0051282127846163615 0.0023951691281600806 -0.0051282127846163615 -0.03232777948297472 -0.04411934372422969 0.0023951691281600806 -0.04411934372422969 0.042348043723245424" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.78743000       4.55603000       2.11948000       0.04887504      -0.12702487       0.55625847
Cr       0.91362000      -0.19186000       5.24095000      -1.29383473      -0.23600800       0.35376569
Cr       0.89252000       1.71731000       2.94965000      -0.66206125      -2.04906507      -2.42553210
Cr       2.16735000       2.88964000       5.23437000       1.12716890       0.43490316       1.11776880
Cr      -0.01308000      -1.61061000       7.78061000      -0.25401692       0.34740262      -0.56218414
O        2.27493000       2.57243000       1.71166000       0.53016651       0.29392379       0.18718069
O        0.73269000       2.62707000       6.68492000      -0.37369320       0.02389643      -0.21416903
O        0.68145000       0.06581000       1.90279000      -0.18611133      -1.81507036      -0.31994165
O        2.25759000       4.72175000       5.77469000       0.76967346       0.24098055       0.89217675
O        0.84653000       3.30697000       3.78486000      -0.42554223       2.49632768       2.28518169
O        2.31333000       1.01746000       4.59857000       0.53711647       0.59292469      -1.58559482
Zn       0.55371000       0.98737000       7.84282000       0.18225928      -0.20319061      -0.28491035
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.38796391 magmom=18.0003211 free_energy=-84.39244142 stress="-0.011352742172032075 0.0006241390537209867 0.01363386069701411 0.0006241390537209867 0.012752852672258893 -0.00633151201203697 0.01363386069701411 -0.00633151201203697 0.027952126918215983" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.78539000       4.58271000       2.12498000       0.69301854      -1.50813001       1.42747552
Cr       0.94983000      -0.32057000       5.18300000      -0.58586151       1.35357542       0.04751786
Cr       0.84862000       1.65329000       2.91151000      -1.77956481       0.52062287       0.46392248
Cr       2.19202000       2.94675000       5.26861000       1.12595280       0.30880987       0.15156789
Cr      -0.01284000      -1.57215000       7.79590000      -0.18047932       0.24537671      -0.52767213
O        2.17001000       2.60483000       1.97613000       1.74158029      -0.54791770      -1.40151453
O        0.77495000       2.80532000       6.69280000      -0.52927698      -0.95303398       0.39481080
O        0.54169000      -0.18800000       1.91911000      -0.77778078       0.92772216      -0.24102970
O        2.35302000       4.78439000       5.88832000      -0.21616972      -0.76340353       0.33489018
O        0.80571000       3.48011000       3.82522000      -0.17189603      -0.63706546       1.51895873
O        2.35922000       0.97194000       4.65511000       0.34634569       0.96571032      -1.73896046
Zn       0.56658000       1.00742000       7.75333000       0.33413183       0.08773334      -0.42996665
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.29250699 magmom=17.9955413 free_energy=-84.29815686 stress="-0.022521422782953146 -0.0024884112202369245 -0.001828839337661118 -0.0024884112202369245 0.013760833527199602 0.011362811792191644 -0.001828839337661118 0.011362811792191644 -0.028677396844711222" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.79919000       4.52810000       2.20356000      -1.49559069      -1.88110242       1.28246660
Cr       0.95676000      -0.38054000       5.14680000       0.65886002       2.09783334      -0.67739332
Cr       0.71545000       1.61516000       2.85298000       0.47175378       0.06745293       1.63016268
Cr       2.27981000       3.02393000       5.34058000       0.04670793      -1.06134435       0.03976725
Cr      -0.01612000      -1.52930000       7.79618000       0.06159699      -0.15995225       0.86233283
O        2.27404000       2.55759000       2.08901000      -0.31507932       0.54003478      -1.32846734
O        0.71409000       2.85498000       6.70808000       0.41791027      -1.48991935       1.12067776
O        0.31847000      -0.38755000       1.84595000       1.62225560       1.48821268       0.02440661
O        2.42569000       4.80202000       6.00923000      -1.55337344       1.01039641      -1.02150007
O        0.77748000       3.61992000       4.20889000       0.33552302      -0.31682378      -1.62533045
O        2.45246000       1.03943000       4.40786000      -0.51016499      -0.53701352      -0.14015766
Zn       0.59916000       1.02660000       7.63230000       0.25960081       0.24222552      -0.16696489
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.18856259 magmom=17.9911916 free_energy=-84.19585778 stress="-0.018634049419028947 0.010697110167193873 -0.006349929432199589 0.010697110167193873 0.001103176970038084 0.014288795469109371 -0.006349929432199589 0.014288795469109371 -0.039049716758917774" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.76494000       4.40106000       2.32370000      -0.86193735       1.06922375       0.21122818
Cr       0.97853000      -0.32332000       5.09386000      -1.08702882       2.05630553      -0.90738530
Cr       0.62028000       1.60513000       2.86252000       2.26198488       0.06741180      -0.39904020
Cr       2.36046000       3.04769000       5.41781000      -0.95812378      -0.32112443       0.07461078
Cr      -0.01952000      -1.50364000       7.82515000      -0.32161950       0.38633349      -0.63799322
O        2.27901000       2.58225000       2.00646000      -0.77523101      -0.14454870      -0.79240899
O        0.69613000       2.73305000       6.84108000       0.66023214       1.29056151      -0.51006501
O        0.31291000      -0.37372000       1.78092000       0.82238711      -0.32252380       1.58837785
O        2.42227000      -1.13519000       5.97548000       1.11943060      -1.27280080       0.72840269
O        0.83868000       3.66158000       4.32348000       0.20255128      -0.74276590      -2.01892651
O        2.44577000       0.99111000       4.20270000      -1.21904665      -0.51633760       1.72337947
Zn       0.64108000       1.03612000       7.52082000       0.15640110      -1.54973486       0.93982026
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.51458454 magmom=18.0021035 free_energy=-84.51913195 stress="0.004339395919114388 -0.0025992332405403683 0.012605445721655608 -0.0025992332405403683 0.009057188359641805 -0.004223145364973235 0.012605445721655608 -0.004223145364973235 0.004544699102127855" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.69251000       4.32849000       2.44187000       0.58843858       1.91209884      -0.56634148
Cr       0.94297000      -0.17791000       5.02540000      -1.27580117      -1.46803534       1.50359238
Cr       0.62965000       1.60757000       2.84863000      -0.09774983       0.09397111      -0.40022834
Cr       2.38477000       3.05425000       5.48980000      -0.54855355       0.45141234      -1.32493728
Cr      -0.03677000      -1.47372000       7.84741000      -0.03698164      -0.31301973       0.49384452
O        2.10274000       2.58476000       1.85121000       0.49013163      -1.37656705      -0.06637149
O        0.77883000       2.87794000       6.88854000       0.51530494      -0.48989698      -0.15993387
O        0.45143000      -0.39492000       1.90753000      -0.38115579       0.41554032       0.06631400
O        2.48948000      -1.14563000       5.97893000      -0.28590366      -0.29503183      -0.52399254
O        0.95390000       3.57204000       4.09461000      -0.91023365      -1.33835450       1.04659769
O        2.30565000       0.87245000       4.27312000       1.55538366       2.09977066      -0.82687408
Zn       0.69253000       0.96987000       7.45071000       0.38712048       0.30811218       0.75833049
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.17137743 magmom=18.0002509 free_energy=-84.17498399 stress="-0.0030262252032981357 -0.007470257470130724 0.03564995371826112 -0.007470257470130724 -0.017211154633021097 0.004117928700461037 0.03564995371826112 0.004117928700461037 0.02531870597371783" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.64586000       4.35105000       2.52113000       1.82987134      -0.09291312      -0.67689532
Cr       0.84372000      -0.08672000       5.04005000       1.48409613      -0.49700740       0.33576454
Cr       0.63651000       1.62359000       2.79019000      -1.23669477      -0.88189398       1.03899749
Cr       2.37620000       3.07766000       5.49782000       0.55345983      -1.30519589      -1.81835792
Cr       0.15447000       0.19462000       0.02814000      -0.13054394      -0.68507466      -0.02338352
O        1.98040000       2.41699000       1.77182000       1.83999721       0.39353205      -0.71823325
O        0.92794000       3.04551000       6.87542000      -0.40973172      -1.49313007       0.30463267
O        0.51589000      -0.37907000       2.05534000      -1.53345563       1.41336877      -0.86669603
O        2.56290000      -1.19739000       5.89462000      -1.47373802       1.05216695       0.05191586
O        0.94905000       3.24129000       3.97215000      -1.18477129       0.41190247       1.37308608
O        2.37150000       1.03218000       4.30204000      -0.33445492       0.35118519       0.11237620
Zn       0.76911000       0.89452000       7.41472000       0.59596576       1.33305968       0.88679319
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.07831642 magmom=17.9970151 free_energy=-84.08365635 stress="-0.0037467146643312198 -0.010315445329459149 0.022234967317281182 -0.010315445329459149 -0.0034133634638042025 -0.006648907250113832 0.022234967317281182 -0.006648907250113832 0.03769727630892666" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.67076000       4.40122000       2.55280000       0.30770496       0.10466807      -0.21533775
Cr       0.79423000      -0.02477000       5.10492000       1.87479540       0.01548161      -0.24687082
Cr       0.57616000       1.60161000       2.74751000       0.09165858      -0.07377701       0.86411829
Cr       2.38625000       3.04569000       5.40667000      -0.18840223      -0.34815435      -0.09932376
Cr       0.13502000       0.14160000       0.06667000      -0.53840012      -0.25939476      -1.29584174
O        2.09594000       2.33757000       1.68710000      -0.07517341       0.71523673       0.14472877
O        1.00302000       2.99115000       6.89916000      -0.70365513      -0.84935517      -0.01547442
O        0.34710000      -0.25466000       2.04712000      -0.14891894      -1.16247214      -0.27580841
O        2.39527000      -1.09555000       5.76300000      -0.41515391      -1.11780568       0.62572272
O        0.80320000       3.03645000       4.06561000       1.06235667       3.32710550      -0.95746326
O        2.47688000       1.20963000       4.39337000      -1.77574237      -1.60001219       0.28221995
Zn       0.88972000       0.87450000       7.41766000       0.50893050       1.24847940       1.18933043
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.22459352 magmom=18.0036502 free_energy=-84.22646837 stress="-0.007987248330717872 0.00639468885451858 0.0017371770526836538 0.00639468885451858 0.01603515669026045 0.007663257446528832 0.0017371770526836538 0.007663257446528832 0.02440361036505271" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.71393000       4.47655000       2.56249000      -0.53911712      -0.34978279       0.00700158
Cr       0.82076000       0.02901000       5.17997000      -0.97214383      -1.63499896       0.41689407
Cr       0.49090000       1.56619000       2.73926000       1.18476360       0.32697618       0.82491360
Cr       2.37759000       2.98729000       5.28505000      -0.88535206       1.19108268       1.44506921
Cr       0.09244000       0.04155000       0.04014000      -0.59121215       0.33589031      -2.54577571
O        2.20001000       2.40370000       1.68166000      -1.64483032       0.98741959      -0.18864396
O        0.93308000       2.81794000       6.92109000      -0.22100022       0.15372344      -0.86054374
O        0.11993000      -0.28378000       1.93277000       1.25552767      -0.24317582       0.75413763
O        2.21844000      -1.13182000       5.69113000       2.50300311      -1.43446275       1.13142943
O        0.83466000       3.37058000       4.02602000      -0.22895348      -1.00377576      -1.21660931
O        2.35532000       1.10505000       4.57577000      -0.07916292       1.48387339      -1.16766279
Zn       1.05538000       0.91202000       7.48124000       0.21847771       0.18723049       1.39978998
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.87948474 magmom=18.001247 free_energy=-84.88308844 stress="0.005019505680955696 -0.016040757408610416 0.02336241334074022 -0.016040757408610416 0.012290851672874442 -0.008233760347478414 0.02336241334074022 -0.008233760347478414 0.017220032368356477" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.72394000       4.53908000       2.54827000      -0.51588521      -0.15140912      -0.90751901
Cr       0.81357000      -0.02340000       5.26859000       0.37757763      -0.91907226       0.02767211
Cr       0.44492000       1.56616000       2.74958000       0.68075533       0.87823680       0.07786793
Cr       2.31445000       2.99883000       5.24075000       0.00098388       0.30079453       0.24003214
Cr      -0.28395000       4.37681000       7.76711000      -0.19905439       0.51619058      -0.92536159
O        2.06313000       2.57943000       1.76976000      -0.79186076      -0.19798830      -0.51081632
O        0.81068000       2.75360000       6.81174000       0.09201616       0.12051022      -0.75285714
O        0.13146000      -0.36282000       1.86613000       1.75787627       1.11402753       0.00590271
O        2.32782000       4.80490000       5.78928000      -0.53697752       1.02583954       0.65244295
O        0.87330000       3.51296000       3.86314000      -1.76802041      -2.18921208       1.90123567
O        2.26918000       1.14669000       4.55837000       0.81974660      -0.24986611      -0.90990027
Zn       1.20888000       0.94951000       7.59547000       0.08284241      -0.24805134       1.10130083
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-85.0933102 magmom=18.006606 free_energy=-85.09817854 stress="-0.0008791744628608177 -0.004517880261157285 0.01802088069140798 -0.004517880261157285 0.018770762511178943 -0.006922262050273953 0.01802088069140798 -0.006922262050273953 -0.016173987176932348" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.70087000       4.57397000       2.50199000       0.11801052      -0.10829975       0.40902098
Cr       0.83007000      -0.09981000       5.32991000       1.92521343       1.85331703      -1.14625346
Cr       0.42274000       1.61638000       2.74163000       0.24912756       0.40898826       0.45538157
Cr       2.25841000       3.02409000       5.22629000      -0.09694320      -1.01596877      -0.07985523
Cr       2.68666000       4.33232000       7.64841000       0.63308876       0.18153144       2.67017010
O        1.89755000       2.67345000       1.84691000       0.49522938      -0.67350687      -0.97224089
O        0.72966000       2.77879000       6.63385000       0.41921095      -0.53942533       0.48278279
O        0.34892000      -0.33505000       1.81958000      -0.61517984       0.37863293       0.10671142
O        2.51048000      -1.23845000       5.90894000      -2.58864298      -0.14590585      -1.93216846
O        0.72566000       3.34705000       3.93827000      -0.13511903       0.65556565      -0.29086469
O        2.33756000       1.12157000       4.44278000      -0.19981983      -0.84214515       0.18688316
Zn       1.31811000       0.95791000       7.71239000      -0.20417572      -0.15278360       0.11043273
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.89028595 magmom=18.0018139 free_energy=-84.8954028 stress="-0.020407278795314204 0.01654539647243366 0.012199741068647107 0.01654539647243366 0.011389646093380319 -0.0034440698412168467 0.012199741068647107 -0.0034440698412168467 -0.005739870511534555" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.68042000       4.60427000       2.46214000       0.70884802      -0.20132281       0.75592559
Cr       0.91378000      -0.07567000       5.32773000      -2.33105823       1.50467759      -1.03596066
Cr       0.40660000       1.68644000       2.74997000      -0.11226890      -0.85266679       0.57722353
Cr       2.20062000       2.98822000       5.21509000      -0.59153451      -0.86716202       0.24555706
Cr       2.69398000       4.32171000       7.66166000       0.13068020       0.81412933      -0.04514725
O        1.85425000       2.64496000       1.85467000       0.87678750      -0.15403509      -0.39907658
O        0.70678000       2.76254000       6.56559000      -0.07730905      -0.42911487       1.01426427
O        0.41763000      -0.28403000       1.80180000      -1.27141168       0.47939819      -0.06716130
O        2.26340000      -1.20742000       5.77292000       2.65091416      -2.00120741       1.06279443
O        0.61794000       3.26987000       3.96316000       0.67041419       1.10341657      -1.14320582
O        2.39787000       0.95733000       4.39563000      -0.30481245       0.95315699       0.01347714
Zn       1.39220000       0.94582000       7.79542000      -0.34924923      -0.34926967      -0.97869042
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.81240183 magmom=17.999727 free_energy=-84.81528652 stress="-0.004668879119122895 0.005724463583434659 0.008972577731674763 0.005724463583434659 0.021159149490692655 -0.017228618306898716 0.008972577731674763 -0.017228618306898716 -0.002111118029116606" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.67982000       4.65566000       2.42161000      -0.46147304      -0.32421819       0.78491240
Cr       0.92604000       0.01974000       5.26848000      -0.31922498      -2.85784059       0.96700486
Cr       0.37604000       1.73305000       2.78796000       1.13415824      -1.35157021      -0.40280027
Cr       2.08668000       2.87974000       5.21461000       0.78100463       0.47642155       0.18311026
Cr      -0.27754000       4.36499000       7.70029000      -0.08495532       0.66232640      -1.61218562
O        1.96697000       2.57981000       1.88998000      -0.58372521       0.54705135      -0.83878671
O        0.63911000       2.69232000       6.66706000       0.06225837      -0.77374559       0.01441907
O        0.23078000      -0.19104000       1.79441000       0.44434147      -0.15464234       0.77308026
O        2.24698000       4.67573000       5.72436000       0.21959425       2.07825121       0.74814649
O        0.62621000       3.33853000       3.81954000      -0.24742743       0.35723124       0.92555320
O        2.43667000       0.92141000       4.40022000      -0.62566213       1.69692045      -0.44269544
Zn       1.46578000       0.89618000       7.82845000      -0.31888884      -0.35618529      -1.09975851
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.76562116 magmom=18.0030595 free_energy=-83.77151078 stress="0.008717918311044674 -0.00911028217520224 0.022120440636753048 -0.00911028217520224 0.018183658768814812 -0.030833198205909063 0.022120440636753048 -0.030833198205909063 -0.014391651825805997" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.63591000       4.72791000       2.38358000      -1.84955401      -1.75493048       1.15290408
Cr       0.90174000      -0.00214000       5.21666000       0.70144333      -1.75656412       0.67166490
Cr       0.38867000       1.73260000       2.82565000       1.33224802       0.45746979      -1.04321338
Cr       1.93902000       2.77007000       5.25378000       1.16783866       4.00464152       1.77298577
Cr      -0.09205000      -1.61004000       7.67580000       0.08081299      -0.13157592       0.84853773
O        2.04453000       2.59003000       1.86356000      -0.94596269       0.47389675      -0.56445494
O        0.51718000       2.47851000       6.81867000       0.14794934      -0.15368970      -0.57993178
O       -0.00525000      -0.08596000       1.86547000       2.50561696       0.56381684      -0.28576372
O        2.54257000       4.71206000       5.84373000      -1.83468601       0.76715808      -1.71160227
O        0.65405000       3.45197000       3.77147000      -0.24693851      -0.46422197       0.82192074
O        2.39403000       1.16407000       4.40615000      -0.69707008      -2.15624415      -0.43493219
Zn       1.56339000       0.78249000       7.79134000      -0.36169801       0.15024334      -0.64811494
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.94234071 magmom=18.0019592 free_energy=-83.95142176 stress="0.011576503114081642 -0.015253552918402441 0.027820989884213394 -0.015253552918402441 0.03353834183597644 -0.027322194976320557 0.027820989884213394 -0.027322194976320557 0.010326059433908824" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.49693000       4.73759000       2.38578000       0.10918178      -0.61187594       0.22991786
Cr       0.92266000      -0.12568000       5.19127000       2.08293099       1.55790650      -1.04487102
Cr       0.45954000       1.76730000       2.81095000      -0.25612288       1.23462855       0.11700413
Cr       1.83522000       2.83393000       5.39532000       1.80286060       0.68294651       0.39304027
Cr       0.00298000      -1.48917000       7.66350000      -0.12753276      -0.80050125       1.45313832
O        1.96038000       2.70246000       1.79532000       0.46303626      -0.14582292       0.45607104
O        0.39936000       2.26105000       6.82974000      -0.05776406       0.76480280      -0.72003713
O        0.11178000       0.00358000       1.87982000       0.56868455      -0.86794394      -0.13164227
O        2.64544000      -1.17742000       5.83333000      -3.44401564      -2.55492819       0.06582935
O        0.69963000       3.47121000       3.90657000      -0.77901084      -0.24047510       0.00361479
O        2.23924000       1.15004000       4.39315000       0.12967279      -0.21186393      -0.89116098
Zn       1.65594000       0.65268000       7.70185000      -0.49192080       1.19312690       0.06909564
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.78570582 magmom=18.0010596 free_energy=-83.7878537 stress="-0.00510903006805378 0.028767718821777484 -0.002999706772403304 0.028767718821777484 0.00195408446818849 -0.017273077974500426 -0.002999706772403304 -0.017273077974500426 0.017946497275464428" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.38569000       4.70363000       2.39646000       1.83416756      -1.43451102       0.37476843
Cr       0.99113000      -0.17968000       5.15013000      -3.37389842       0.43764371      -0.35416922
Cr       0.49680000       1.86043000       2.79241000      -0.59057499      -0.59667654       1.35810492
Cr       1.83670000       2.91687000       5.52245000       1.16110335      -1.41582962      -1.99176728
Cr       0.06566000      -1.43965000       7.71412000      -0.35134288      -1.18348326      -0.11449384
O        1.93354000       2.78482000       1.85461000       0.93704584      -0.19386956      -0.41847643
O        0.31222000       2.25957000       6.68268000       0.45228800       0.67173923       0.52661426
O        0.32166000      -0.05504000       1.82577000      -1.49363795       1.30136855       0.11696597
O        2.18950000       4.78008000       5.81654000       2.12494061      -0.66526471       1.20413016
O        0.66607000       3.42749000       4.03763000      -1.07151822       0.23030443      -0.46309929
O        2.14220000       1.05966000       4.29675000       0.84767532       1.09943592      -0.92385346
Zn       1.70363000       0.60235000       7.62980000      -0.47624821       1.74914287       0.68527579
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.10102934 magmom=18.0017844 free_energy=-84.10491222 stress="0.013087520313166214 0.018730702907782688 -0.006936885756359677 0.018730702907782688 0.003922093761961353 -0.02845490317243306 -0.006936885756359677 -0.02845490317243306 -0.006168583988614897" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.36843000       4.62128000       2.40785000       0.70303720       0.57317112      -0.13665845
Cr       0.92738000      -0.20585000       5.10863000      -1.47612699      -0.22245118       0.05807722
Cr       0.49651000       1.91734000       2.83555000      -0.07849312      -1.68014962       0.32311901
Cr       1.89424000       2.89611000       5.50795000       0.16874664      -0.96089898      -3.17118522
Cr       0.09084000      -1.47267000       7.76659000      -0.21722329      -0.65399390      -1.03371464
O        2.01310000       2.82667000       1.89113000       0.22694729      -0.53858899      -0.55103238
O        0.34279000       2.41592000       6.61825000       0.90049521      -0.43247231       1.61966491
O        0.32886000      -0.00034000       1.77081000      -0.43129862       0.10472431       1.99370312
O        2.17481000       4.67480000       5.95595000       0.51390193       1.97512005      -0.37236082
O        0.51921000       3.42048000       4.06269000       0.07258512       0.68612017       0.09888595
O        2.14303000       1.08246000       4.16380000      -0.04965555      -0.06209781       0.40471915
Zn       1.71311000       0.64618000       7.60181000      -0.33291583       1.21151714       0.76678215
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.43245873 magmom=18.0156776 free_energy=-84.43779354 stress="0.027846042571588125 0.00211363248348306 0.018214630204395503 0.00211363248348306 0.045309879833193484 -0.016639120153113147 0.018214630204395503 -0.016639120153113147 0.004913754793194397" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.39093000       4.55932000       2.39535000       0.04340940       1.55811378      -0.39094516
Cr       0.76577000      -0.24773000       5.07077000       0.42543395       0.27699314       0.27988854
Cr       0.48549000       1.88790000       2.90285000       0.34826406      -1.34267031      -1.19791509
Cr       1.98658000       2.81502000       5.31748000       0.42293025       2.06153453       1.59522999
Cr       0.10068000      -1.57218000       7.81988000      -0.21790011       0.08622465      -0.15235811
O        2.09282000       2.80072000       1.88405000      -0.49107053      -0.58010381       0.02670152
O        0.55406000       2.62066000       6.75722000      -0.07139338      -0.78960378      -0.38145783
O        0.27535000       0.05508000       1.90874000       0.27906371      -0.85519399       0.89854976
O        2.41314000      -1.21683000       6.03759000      -1.40025104      -0.74957539      -1.54860028
O        0.41002000       3.50017000       4.08866000       1.32860402      -0.23398178      -0.42434167
O        2.09686000       1.09247000       4.15815000      -0.30424908       0.00629325       0.76648553
Zn       1.69855000       0.76862000       7.60645000      -0.36284123       0.56196974       0.52876281
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.27372488 magmom=18.2790206 free_energy=-84.28201737 stress="-0.0007877947310014824 -0.006446555121271684 0.03379968401546158 -0.006446555121271684 0.027465195702348878 -0.009182537810752706 0.03379968401546158 -0.009182537810752706 0.01899862633421845" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.41975000       4.57787000       2.35053000       0.80413300      -0.30711717       0.27791455
Cr       0.63087000      -0.27390000       5.05782000       1.88970844       1.55566815      -0.43588219
Cr       0.48623000       1.78139000       2.89914000       0.20530382       0.02819801      -0.18313843
Cr       2.10292000       2.84387000       5.20009000      -0.15202942       2.82395066       3.03239322
Cr       0.19776000       6.06472000       0.01618000      -0.72803649       0.90287830      -0.79703032
O        2.03727000       2.70388000       1.93040000      -0.17546698      -0.34611457      -0.24124629
O        0.77294000       2.76758000       6.83447000      -0.04429046      -1.27929343      -0.59460625
O        0.28917000      -0.05195000       2.08737000      -0.53457150      -0.03750174      -0.66688149
O        2.32313000      -1.16004000       5.90334000      -2.00039193      -2.39838850       1.05946508
O        0.57122000       3.51778000       4.06120000       0.52677903      -0.70282927      -0.89883893
O        1.99156000       1.10642000       4.30812000       0.52426487      -0.33607741      -0.76330518
Zn       1.66053000       0.91892000       7.63384000      -0.31540238       0.09662697       0.21115624
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.34382524 magmom=18.2166112 free_energy=-84.35216162 stress="0.012769254584294582 0.007061079161391793 0.02492319208856103 0.007061079161391793 -0.006537118657224136 -0.020357631048013858 0.02492319208856103 -0.020357631048013858 0.014957608967002598" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.47681000       4.58191000       2.32147000       0.99074414      -1.30108806       0.71762627
Cr       0.59025000      -0.24344000       5.07307000      -0.74078733       0.32979661       0.67205064
Cr       0.49507000       1.69496000       2.86502000      -0.41737113       0.24682609       1.02394948
Cr       2.18504000       3.00059000       5.25458000       0.51642294      -1.67749596       0.10115925
Cr       0.16619000       5.99561000       0.02427000      -0.69468741       1.03150855      -0.95097120
O        1.94103000       2.58831000       1.97369000       1.16417662       0.03979226      -1.44745138
O        0.90924000       2.77400000       6.79524000      -0.67654551      -1.14458321      -0.02910374
O        0.24684000      -0.17041000       2.06661000      -0.61765085       0.61998168      -0.55294511
O        1.95830000       4.71665000       5.82375000       1.65156342       2.54604557       0.67620436
O        0.79522000       3.40506000       3.94407000      -1.78886917       0.03696142       0.19149855
O        1.99220000       1.07813000       4.35906000       0.83349934      -0.13872924      -0.45463155
Zn       1.60936000       1.03228000       7.66194000      -0.22049507      -0.58901572       0.05261444
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.64247461 magmom=18.4132055 free_energy=-84.65115514 stress="0.004625446435674267 -0.009220949480977472 0.029324924418470205 -0.009220949480977472 0.006240322165609771 -0.0037543469314865693 0.029324924418470205 -0.0037543469314865693 -0.0020385895959267766" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.56272000       4.51999000       2.33308000      -0.29565895      -0.32509084       0.69360840
Cr       0.53626000      -0.19013000       5.14730000       1.95459602       1.87006910      -0.65389603
Cr       0.48867000       1.64701000       2.86554000      -0.03915429      -0.28758167       0.07274343
Cr       2.25623000       3.07241000       5.31657000      -0.21223240      -1.65307507      -1.09884952
Cr      -0.09963000       4.31450000       7.84266000      -0.58342652       1.23642382      -1.38794344
O        2.00301000       2.49292000       1.84836000       0.25617610       0.20682941      -0.18493812
O        0.88331000       2.70028000       6.71839000      -0.58199578       0.29070596      -0.09305782
O        0.15463000      -0.22699000       1.89156000       0.73381673      -0.31463204       1.13076915
O        2.14126000      -1.16619000       5.80405000      -0.50441405      -1.70397662       1.56615753
O        0.73752000       3.30160000       3.91845000      -0.34318562       0.84421997       0.47538012
O        2.13804000       0.99954000       4.34218000      -0.29194250       0.80072387      -0.48849283
Zn       1.55047000       1.08428000       7.68359000      -0.09257875      -0.96461588      -0.03148087
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.64070238 magmom=18.06685 free_energy=-84.64896912 stress="-0.007738549201778491 -0.0048397835228229545 0.006480326291876447 -0.0048397835228229545 0.025075702683727493 0.018479688815591536 0.006480326291876447 0.018479688815591536 -0.030090113458232783" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.64284000       4.42988000       2.37400000      -0.43567709       0.03689104       0.49131994
Cr       0.58162000      -0.03225000       5.23103000       2.41563443      -0.34054452       0.53985290
Cr       0.47419000       1.60044000       2.85458000       1.36717642       0.08194029      -0.88442488
Cr       2.30126000       3.03755000       5.31621000      -2.29558179       0.05867544      -0.71427772
Cr      -0.19554000       4.35956000       7.74903000      -0.10510200       0.97232206      -0.28531207
O        2.11584000       2.44022000       1.77543000      -0.86212577       0.31361726       0.44874472
O        0.70999000       2.78329000       6.59160000       0.69161575      -0.34446221       1.15157608
O        0.09380000       5.70157000       1.77825000       0.73859177      -0.17557462       1.44561777
O        2.23807000      -1.11364000       6.00731000      -0.67051778      -1.06180907      -0.95739554
O        0.62889000       3.31298000       3.98603000       1.36809616       0.56407789      -1.22871787
O        2.29591000       1.01550000       4.27527000      -1.93035891       0.52769818       0.34955961
Zn       1.47090000       1.07118000       7.69463000      -0.28175120      -0.63283173      -0.35654294
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.75944851 magmom=17.999166 free_energy=-84.76487261 stress="0.0017582808246155632 0.006915992223421165 -0.0057672209605619034 0.006915992223421165 0.015248267296399188 0.0030206695985761324 -0.0057672209605619034 0.0030206695985761324 -0.011950721020033" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.70488000       4.35148000       2.42400000       0.54574398       0.46350931       0.41421258
Cr       0.74968000       0.12719000       5.34594000      -0.29129744      -1.99275445      -0.12170770
Cr       0.51232000       1.56437000       2.79054000       0.95812589      -0.32000190       0.39808042
Cr       2.23115000       3.00445000       5.26307000      -1.02435640       0.91021184      -0.95701898
Cr      -0.28978000       4.44558000       7.68924000       0.59749053      -0.24700297       2.08843189
O        2.08535000       2.44167000       1.87424000      -0.51830529      -0.27508093      -1.10677627
O        0.60197000       2.87932000       6.61636000       0.99283587      -1.40558700       0.72758076
O        0.25313000       5.48952000       1.82368000      -0.47099043       1.54002390      -0.46530530
O        2.24225000      -1.24672000       5.97271000      -0.04530462       1.91660292      -2.43219016
O        0.73197000       3.38336000       3.89888000      -0.58557540      -0.41400353       0.49237675
O        2.23802000       1.10086000       4.30689000      -0.09384315      -0.03618267       0.54145244
Zn       1.37112000       1.01585000       7.68492000      -0.06452354      -0.13973450       0.42086358
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.54159009 magmom=17.9973289 free_energy=-84.54592548 stress="-0.0052665666322023515 -0.006063213776736694 0.01732060413922625 -0.006063213776736694 0.003008851775400966 -0.0071002899445129644 0.01732060413922625 -0.0071002899445129644 0.02316749926825546" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.77239000       4.32472000       2.46774000       0.66590925       1.22186963      -0.00410398
Cr       0.87063000       0.14738000       5.43629000      -1.73822994      -1.00609891      -1.41076175
Cr       0.57636000       1.52926000       2.74819000      -0.81760836      -0.73525521       1.22272492
Cr       2.11538000       3.02999000       5.19067000       1.02616634       0.80673688       1.01608657
Cr       2.78436000      -1.58880000       7.71507000       0.12196847      -0.40393332      -0.49594696
O        1.99720000       2.43280000       1.85423000       0.94193809      -0.26715038      -1.48096596
O        0.63482000       2.81055000       6.73153000       0.22775857      -0.12763667      -0.60732863
O        0.31134000       5.47935000       1.82844000      -0.56383638       1.37516096      -0.43947483
O        2.31437000      -1.08750000       5.61962000       0.79807924      -1.38718180       1.62710401
O        0.76444000       3.36616000       3.84859000      -1.76959448      -0.43769781       0.43294458
O        2.18990000       1.16703000       4.45741000       1.13412103       0.68241547      -0.71095309
Zn       1.28340000       0.95714000       7.68642000      -0.02667184       0.27877116       0.85067511
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.78201346 magmom=18.0019646 free_energy=-84.78770692 stress="0.011236557921442365 -0.023028754015632185 0.011277821068801855 -0.023028754015632185 0.010960889506196446 -0.018126606613132777 0.011277821068801855 -0.018126606613132777 0.03889122928212935" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.85294000       4.37805000       2.49189000      -0.51176904       0.59994463       0.14222557
Cr       0.91484000       0.08254000       5.42750000       0.39831552       1.19530109      -1.79418476
Cr       0.59233000       1.47414000       2.76247000      -0.50797111       0.51257434       0.51847378
Cr       2.05295000       3.10125000       5.18586000       1.05215626      -0.69564016       0.83059272
Cr       2.76680000      -1.57731000       7.70567000       0.23520718      -0.44478717      -0.60684731
O        2.05934000       2.39443000       1.69781000       0.07554613      -0.26273416       0.16599185
O        0.69702000       2.78525000       6.72022000      -0.11322028       0.48688687      -0.29703349
O        0.25903000       5.65478000       1.80337000       0.38750255       0.19547837       0.28007539
O        2.47077000      -1.08644000       5.57439000      -1.34950439      -1.47776055       1.58611382
O        0.57193000       3.27594000       3.83721000       0.52257342       0.90224659      -0.84212426
O        2.29174000       1.28168000       4.53272000      -0.04373857      -1.39733411      -0.18422874
Zn       1.20138000       0.91074000       7.71676000      -0.14509769       0.38582426       0.20094542
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.54931418 magmom=18.0021538 free_energy=-84.55440188 stress="0.022913984683953767 -0.02424727072262619 0.008274501891920255 -0.02424727072262619 0.002263662833994588 -0.014990645880232283 0.008274501891920255 -0.014990645880232283 0.0010230849138102717" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.93150000       4.50787000       2.50467000      -0.79009230      -0.39206853       0.26857253
Cr       0.98049000       0.02339000       5.29212000      -0.92518531      -0.59515779       0.53675470
Cr       0.55781000       1.44669000       2.79912000       0.01479263       2.14257457      -0.09343484
Cr       2.04410000       3.13458000       5.23265000       1.51913945      -2.15702812      -1.22218615
Cr       2.77720000      -1.60470000       7.65860000       0.48859231      -0.16009179       1.88153027
O        2.17601000       2.31527000       1.68732000      -0.94808798      -0.01992716      -0.09450899
O        0.75202000       2.90591000       6.61889000      -1.04174691      -0.65112927       0.89816630
O        0.33503000      -0.22654000       1.83197000       0.91200878      -1.71568795      -0.17011817
O        2.44430000      -1.23041000       5.86395000      -0.37875990       2.23288508      -1.95820673
O        0.45015000       3.33460000       3.68075000       1.10750619       1.02489055       0.57433512
O        2.41155000       1.15167000       4.59216000       0.02332901       0.07914090      -0.67567769
Zn       1.08501000       0.86379000       7.75858000       0.01850403       0.21159950       0.05477363
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.09810558 magmom=17.9994744 free_energy=-84.10270052 stress="-0.0332784355031827 0.004586556703299512 -0.010230790474158442 0.004586556703299512 0.004562474601801405 0.02260705967729972 -0.010230790474158442 0.02260705967729972 -0.0014077292170658541" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.98609000       4.65313000       2.52692000      -0.90883495      -1.21384777       0.53209121
Cr       1.01748000      -0.07574000       5.15479000      -2.06909259       0.16641056       0.89017032
Cr       0.49129000       1.53594000       2.81695000       1.51873717       0.69887149       0.07235604
Cr       2.11911000       3.06619000       5.25205000       0.85422451       0.59887614      -0.33845754
Cr      -0.28907000       4.43511000       7.69259000       0.03274451       0.55950511       0.96251182
O        2.13006000       2.20016000       1.80267000      -1.74288798       0.42761431      -1.09472027
O        0.65205000       2.98686000       6.59291000      -0.18200137      -1.19263472       0.22989983
O        0.45247000      -0.27077000       1.85126000       1.17886007       0.23671222      -0.48773883
O        2.33237000      -1.06834000       5.90837000       2.16084665      -2.41118799      -0.36813072
O        0.53608000       3.58104000       3.55844000      -0.03360905      -0.79062026       1.24286963
O        2.54697000       0.96726000       4.53611000      -1.08006204       2.57868321      -1.55969399
Zn       0.94385000       0.81262000       7.79962000       0.27107507       0.34161769      -0.08115750
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.28462159 magmom=18.0001749 free_energy=-84.28885726 stress="-0.03379276462851255 -0.01571369657574272 0.020635154314941808 -0.01571369657574272 0.007039840148440144 0.014035663645354824 0.020635154314941808 0.014035663645354824 -0.01998434709652206" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.00436000       4.72487000       2.56875000       1.19304301      -1.24358428       0.44992968
Cr       0.96428000      -0.15293000       5.10172000       0.40536616       1.11896868       0.25563590
Cr       0.47651000       1.66739000       2.80614000      -0.32846135       0.02391220      -0.05268656
Cr       2.22816000       3.02519000       5.26257000      -0.88709598       0.35805273      -1.03154933
Cr      -0.22341000       4.41190000       7.77867000      -0.11166054       0.45402832      -1.07188544
O        1.88710000       2.15874000       1.80074000       2.05072809       1.11863207      -1.70069060
O        0.52634000       2.89825000       6.59341000       1.73361155      -1.31121353       0.84514441
O        0.65733000      -0.34804000       1.79714000      -1.00891651       1.05686975      -0.12174143
O        2.49345000      -1.19402000       5.76044000      -0.99871824      -0.27885429       0.84303267
O        0.61336000       3.70468000       3.61731000      -0.63525938      -1.38705375       0.72325689
O        2.51585000       1.12481000       4.33797000      -1.74998554      -0.35111461       1.51353750
Zn       0.83383000       0.77616000       7.82422000       0.33734873       0.44135670      -0.65198369
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-85.03145784 magmom=18.004076 free_energy=-85.03581717 stress="0.013151056279599909 -0.021532254211008395 0.008666501969718418 -0.021532254211008395 0.009901213314471554 -0.02541677344515649 0.008666501969718418 -0.02541677344515649 0.014851870181527492" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.06005000       4.72206000       2.61585000       0.09392845      -0.65917827      -0.10222446
Cr       0.92250000      -0.15994000       5.09944000       0.07153799       0.75103599       0.79646720
Cr       0.45921000       1.77544000       2.78238000       0.62006367      -0.64698351      -0.06878133
Cr       2.28746000       2.99627000       5.25451000      -0.70270244      -0.53790709       0.49125579
Cr      -0.16011000       4.40514000       7.78411000      -0.24033765       0.00474150      -1.67149839
O        1.95431000       2.30264000       1.63804000       0.23587938       0.66791589       0.40832993
O        0.63796000       2.67132000       6.66399000       0.59327071      -0.12147568      -0.25362170
O        0.64935000      -0.30242000       1.76864000      -0.13819073       0.16831049       1.34376332
O        2.40916000       4.79044000       5.76774000      -1.10320593       1.00887352       0.73581727
O        0.58705000       3.61509000       3.71215000       0.00041979      -0.47735035       0.03475813
O        2.25374000       1.20948000       4.39348000       0.38291524      -0.77952975      -0.62764848
Zn       0.76272000       0.76195000       7.80049000       0.18642153       0.62154725      -1.08661728
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.82107724 magmom=18.0017012 free_energy=-84.82800766 stress="0.014855096317730515 -0.023870722249650242 0.015404371671380715 -0.023870722249650242 0.012194243079295845 -0.028887431091642105 0.015404371671380715 -0.028887431091642105 0.026712275210101485" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.12426000       4.68732000       2.64867000      -1.51617804      -0.63188624       0.16558412
Cr       0.87923000      -0.13704000       5.16609000      -1.66562024       0.21518752       0.47978546
Cr       0.46990000       1.84296000       2.73899000       1.34522985      -2.19691702      -0.25810925
Cr       2.30545000       2.93337000       5.29482000      -0.77729622      -0.04348945       0.52924997
Cr      -0.09661000       4.38919000       7.70868000      -0.21711839       0.03485495       0.94262143
O        2.12544000       2.57768000       1.62780000      -1.23094958       0.15628444       0.10660132
O        0.84438000       2.48501000       6.66936000      -0.45953669       0.95009514      -0.50465087
O        0.54449000      -0.24135000       1.91692000       1.20954639       0.73784710      -0.43078555
O        2.35065000      -1.20229000       5.88031000       0.73379341      -1.39654980      -0.44590125
O        0.53585000       3.45083000       3.75144000       0.49817553       1.36108472       0.62380730
O        2.05866000       1.16536000       4.38244000       1.62530261       0.46828387      -1.39665836
Zn       0.70633000       0.77157000       7.71429000       0.45465137       0.34520479       0.18845568
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.47329917 magmom=17.9993075 free_energy=-84.47762074 stress="0.0187363312885011 -0.023410946335786154 0.02905517371533974 -0.023410946335786154 0.031867972105663125 -0.04134062665134104 0.02905517371533974 -0.04134062665134104 0.02068523690818295" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.13138000       4.63300000       2.67344000      -0.90142857       1.28416684       0.81342482
Cr       0.76326000      -0.10563000       5.27878000       0.04580031       0.07497383      -1.65121881
Cr       0.55437000       1.81309000       2.66382000       0.26080117      -0.02101505       0.97728682
Cr       2.28759000       2.85485000       5.36728000       0.86986804       0.93826877      -3.04993130
Cr      -0.03991000       4.37674000       7.67736000      -0.06149474       0.22075892       1.77719282
O        2.10920000       2.89739000       1.74640000      -0.47558850      -2.09917065      -1.01939555
O        0.92178000       2.52320000       6.56386000      -2.13408569      -0.40759575       1.61208704
O        0.56890000      -0.16124000       2.01260000       0.76118042      -0.27606726      -1.06627449
O        2.20271000       4.79758000       5.90243000       0.05826833      -0.23557553      -0.29281179
O        0.53756000       3.48555000       3.84768000       0.63709093       0.16554063       0.09584361
O        2.11117000       1.13850000       4.19373000       0.44831650      -0.30468625       0.55922514
Zn       0.67111000       0.79816000       7.62263000       0.49127179       0.66040149       1.24457168
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.248399 magmom=17.9994505 free_energy=-84.25444828 stress="0.02273459322594055 -0.013408085470173404 0.007269888811749162 -0.013408085470173404 0.03950153538528029 -0.03960668379264869 0.007269888811749162 -0.03960668379264869 0.027091128110661795" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.09779000       4.62127000       2.73006000       0.00591510       1.40316481       0.47027022
Cr       0.61864000      -0.08768000       5.32469000       1.31055933      -0.78155158      -2.11414241
Cr       0.67961000       1.76246000       2.61418000      -0.64938234       0.26730637       0.66574643
Cr       2.28930000       2.80250000       5.30477000      -1.15491815       1.57568283      -1.38857325
Cr       0.01840000       4.38230000       7.74866000      -0.25119303      -0.04110406       0.19267302
O        1.97773000       2.99927000       1.78254000       0.51659815      -1.50358087      -1.66632423
O        0.65824000       2.61299000       6.63135000       0.75976238      -0.72044496       0.35449101
O        0.70950000      -0.22445000       1.90653000       0.05258313      -1.05966545      -0.12346638
O        2.23572000       4.67291000       5.88972000      -0.86579731       0.89538339       0.84508269
O        0.62685000       3.62169000       3.92903000       0.07529170      -0.45766314      -0.33006199
O        2.27617000       1.04353000       4.10949000      -0.14193987      -0.26506251       1.29624784
Zn       0.65745000       0.85968000       7.57800000       0.34252090       0.68753516       1.79805704
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.67918122 magmom=18.1007421 free_energy=-83.68851216 stress="-0.009499942560889478 -0.006616216097765194 -0.0026016135336681605 -0.006616216097765194 0.026003499226693996 0.01786143772695351 -0.0026016135336681605 0.01786143772695351 0.01007537217834305" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.06491000       4.67420000       2.79962000       1.52573889      -0.52806337      -1.31936386
Cr       0.51092000      -0.14529000       5.26797000       3.19423094      -1.18880145       0.62497762
Cr       0.79573000       1.71769000       2.59634000      -1.78690902      -0.95142668       0.76049735
Cr       2.24302000       2.83726000       5.16018000      -0.60190024       1.38275443       1.52776381
Cr       0.07530000       4.38465000       7.84334000      -0.66749234      -0.29544330      -2.00893285
O        1.92853000       2.81766000       1.63947000       1.53092774       0.60862303      -1.09212250
O        0.38401000       2.66670000       6.77368000       0.74319382      -0.46208499      -0.61407096
O        0.73920000       5.64973000       1.75772000      -0.47931860       0.50286815       1.83774580
O        2.18614000       4.73669000       6.02079000      -1.39076162      -0.04967869      -0.11379264
O        0.73197000       3.65732000       3.89881000      -0.71494471      -0.73571055       0.03680140
O        2.43815000       0.92800000       4.20314000      -1.65083759       1.52589856      -0.83138964
Zn       0.66140000       0.95688000       7.61067000       0.29807273       0.19106485       1.19188645
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.16631758 magmom=18.5685168 free_energy=-84.17495731 stress="-0.002112334311999967 -0.0036290892368013267 -0.00794687266354099 -0.0036290892368013267 0.021617246981613176 0.004455635862690027 -0.00794687266354099 0.004455635862690027 0.026412867033891497" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.10675000       4.68623000       2.78649000       1.62781850      -1.33173695      -0.63824326
Cr       0.53183000      -0.27667000       5.24375000       1.15250587       1.67783988      -0.17976815
Cr       0.83290000       1.65159000       2.58934000      -0.98463197      -0.20731484       0.70952983
Cr       2.15870000       2.95263000       5.11507000      -0.28581438      -0.23418831       1.99277463
Cr       0.10768000       4.35962000       7.83835000      -0.76569989       0.22429025      -0.34157315
O        2.10680000       2.65664000       1.49469000       0.57330172      -0.11509652      -0.32844044
O        0.23022000       2.73078000       6.79977000       0.73174999      -1.16770638      -0.65960083
O        0.71626000       5.57523000       1.86098000      -0.99113207       1.42288447      -0.31198095
O        2.09272000      -1.22906000       6.10001000      -0.01230670      -0.74837787      -0.40259379
O        0.74516000       3.54261000       3.79917000      -0.58659797       0.16992284      -0.15567853
O        2.39643000       1.04273000       4.20444000      -0.46878298      -0.01455606      -0.15659524
Zn       0.67843000       1.04471000       7.69422000       0.00958988       0.32403950       0.47216988
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.00433081 magmom=18.3265077 free_energy=-84.01574126 stress="-0.0031562587260042484 -0.002953396241443895 -0.009501974602774082 -0.002953396241443895 -0.0005650550309166015 -0.009565296173369302 -0.009501974602774082 -0.009565296173369302 0.02629134979448578" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.21333000       4.62266000       2.71350000      -1.28914077      -1.10456430      -0.01798311
Cr       0.59199000      -0.32860000       5.26036000      -1.52287287       3.67530288      -1.53459872
Cr       0.81599000       1.59457000       2.60754000      -0.10099223       0.95802785       1.78254969
Cr       2.05355000       3.05805000       5.19289000      -0.94468895      -1.91359965      -0.76141615
Cr       0.10417000       4.33902000       7.79421000      -0.79950153       1.04172381       0.30985503
O        2.39889000       2.46419000       1.50556000      -0.64780179      -0.21335508      -0.40371093
O        0.19765000       2.74423000       6.70196000       1.21655269      -1.23890975       0.80668752
O        0.65714000      -0.32213000       1.95864000       1.57211352       0.24260015      -0.89335438
O        1.98924000      -1.24166000       6.01042000       2.10622272      -0.83376541       0.99307866
O        0.70198000       3.39780000       3.63266000       0.50963750       1.15598996      -0.10070733
O        2.25014000       1.22452000       4.11594000       0.04287140      -1.43279914       0.13232390
Zn       0.69406000       1.10581000       7.77950000      -0.14239971      -0.33665131      -0.31272419
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.47991965 magmom=18.4374262 free_energy=-84.48890015 stress="0.0035009528020694984 -0.00929931260796987 -0.010940862057547258 -0.00929931260796987 -0.006958545153675482 -0.011684504122056405 -0.010940862057547258 -0.011684504122056405 0.019505308637193665" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.26534000       4.52178000       2.62629000      -0.64919173       0.91875368      -0.58842778
Cr       0.59138000      -0.20236000       5.25040000       1.04353220       1.83594694      -0.91217401
Cr       0.79157000       1.59013000       2.70385000       0.51083848       0.62879934       0.64565133
Cr       1.91686000       3.02994000       5.24615000       0.22646912      -2.16181152      -0.99856051
Cr       0.06077000       4.36633000       7.78110000      -0.79695562       0.67549488      -0.04571049
O        2.51991000       2.29337000       1.52729000      -1.83511537       0.58259796      -1.23326818
O        0.36011000       2.68640000       6.60803000       0.28341582      -0.40449586       0.59986613
O        0.70079000      -0.18497000       1.89837000       0.87389966      -1.87179745      -0.14980728
O        2.09276000       4.78064000       5.93852000      -0.74854350       1.26785768       0.57272929
O        0.75515000       3.47059000       3.50458000       0.46051408       0.27067112       0.86568090
O        2.13071000       1.20649000       4.10257000       0.72866076      -1.20806781       1.50444744
Zn       0.70093000       1.11469000       7.83287000      -0.09752391      -0.53394897      -0.26042684
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.67228379 magmom=18.5653272 free_energy=-84.68157296 stress="-0.01142136577979955 -0.03194969567365191 0.036313762836552306 -0.03194969567365191 0.029799732308014963 0.013350643875529459 0.036313762836552306 0.013350643875529459 0.017173925772466247" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.28669000       4.47757000       2.51838000       0.66455103       1.11872540      -0.39254295
Cr       0.62901000      -0.00901000       5.23314000       1.07864647      -0.78922876       0.20355992
Cr       0.78807000       1.60997000       2.79675000       0.10501379      -0.27009302      -1.30648495
Cr       1.81579000       2.90465000       5.25969000       3.10579701       1.66888977      -1.24681727
Cr      -0.01769000       4.43025000       7.77558000      -0.38331496       0.14674773      -0.53413330
O        2.35559000       2.23761000       1.48294000       0.28250865       0.14965257      -0.29628313
O        0.53595000       2.68568000       6.53016000      -2.16989448      -0.48769348       2.03806811
O        0.86475000      -0.36567000       1.79833000       0.03618986      -0.04269083       0.14412454
O        2.30888000      -1.21247000       5.89099000      -1.60630688      -0.70715428       0.44643214
O        0.88662000       3.59746000       3.52907000      -0.98408168      -1.50832874       0.96049428
O        2.10725000       1.06044000       4.33613000      -0.08739889       0.89164837      -0.02349772
Zn       0.70304000       1.06881000       7.85502000      -0.04170992      -0.17047474       0.00708033
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.69557298 magmom=18.1405469 free_energy=-84.70268133 stress="-0.00860331533430899 -0.022115563190722103 0.016574996167863194 -0.022115563190722103 0.014679947244677709 0.004670786724040057 0.016574996167863194 0.004670786724040057 0.03021130133320193" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.32977000       4.49326000       2.42323000       0.38718293      -1.05289147       1.46458819
Cr       0.69487000       0.07578000       5.27523000      -0.95518796      -2.52392138       1.17781142
Cr       0.79960000       1.62114000       2.77914000      -0.38628685      -0.40272535      -0.27087351
Cr       1.86672000       2.88752000       5.26386000       1.05781637       2.68478472       1.15465528
Cr       0.00617000      -1.58916000       7.73179000      -0.13306407      -0.43692592      -0.50998479
O        2.22239000       2.21014000       1.60064000       1.01211454       0.00568256      -0.39479341
O        0.39982000       2.71740000       6.64095000      -0.09050061      -0.23212425       0.01975868
O        0.84366000       5.53867000       1.73324000      -0.70124983       1.83252325      -0.72098750
O        2.19582000      -1.18661000       5.86724000      -0.08771270      -0.28416210       0.14271133
O        0.89120000       3.47614000       3.61298000      -0.84998139      -0.50543690      -0.15258567
O        2.11068000       1.10676000       4.51021000       0.74821134       0.79634776      -1.47457782
Zn       0.70241000       0.99543000       7.84542000      -0.00134176       0.11884908      -0.43572220
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.37402557 magmom=17.9994207 free_energy=-84.38198973 stress="-0.005236827732394784 -0.009721115323866797 -0.006901884284442057 -0.009721115323866797 -0.012062153578517629 -0.015413408409161078 -0.006901884284442057 -0.015413408409161078 0.012300373531951616" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.38701000       4.47312000       2.39489000      -0.91480699      -0.57119609       0.87045582
Cr       0.71904000       0.01568000       5.39092000      -1.26907851       1.22630777      -1.73738014
Cr       0.79856000       1.61116000       2.73273000      -0.39235022      -1.66789593       2.10091115
Cr       1.98484000       3.02302000       5.33789000      -1.09672984      -0.28689948      -1.62892447
Cr      -0.08248000      -1.55144000       7.64326000      -0.19480298      -0.48377856       1.25557212
O        2.26914000       2.19301000       1.76824000       0.52695692       0.55023719      -2.06731361
O        0.19934000       2.78488000       6.76502000       1.50902876      -0.65857790       0.36953926
O        0.77919000       5.58592000       1.60230000       0.51152852       0.87845975       0.44978626
O        2.09830000      -1.17423000       5.85917000       1.37052663      -0.31158510       0.16960256
O        0.77128000       3.29610000       3.61794000      -0.09769602       2.02476661       0.45982087
O        2.19345000       1.24372000       4.46472000      -0.03126087      -1.52730473      -0.21993713
Zn       0.70140000       0.91305000       7.79698000       0.07868459       0.82746647      -0.02213269
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.11883582 magmom=18.0017828 free_energy=-84.12746967 stress="0.013893956528266426 -0.016701354221882802 -0.016629606339341237 -0.016701354221882802 -0.000281393895121803 -0.019253568420313828 -0.016629606339341237 -0.019253568420313828 0.015579040972110034" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.41426000       4.42767000       2.40679000      -1.11415308       0.65192629      -0.10104984
Cr       0.68840000      -0.01202000       5.42353000       0.94899036       1.55749034      -2.47690095
Cr       0.78590000       1.52715000       2.78156000       0.56427969       0.23791397       0.36209334
Cr       2.06999000       3.15137000       5.34348000      -0.68207121      -2.76319979      -2.09176525
Cr      -0.19134000      -1.55887000       7.62435000      -0.17093912       0.18124356       3.11182803
O        2.39994000       2.26518000       1.65667000      -0.95313790      -0.08588053      -0.52688713
O        0.20769000       2.83531000       6.89796000       1.08236731      -1.11842963      -0.65897852
O        0.80232000      -0.31846000       1.57251000       0.57499298      -0.21973041       1.47251254
O        2.23259000      -1.12827000       5.85505000      -0.97891174       0.10811766      -0.21612334
O        0.62834000       3.43388000       3.65986000       1.15075456      -0.03026999       0.59772161
O        2.26124000       1.12012000       4.43513000      -0.49025425       0.24097961      -0.29432576
Zn       0.70456000       0.85241000       7.73339000       0.06808240       1.23983892       0.82187527
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.17300282 magmom=18.0028689 free_energy=-84.18001945 stress="0.014720589318188608 -0.026105217962246775 0.004478314167646104 -0.026105217962246775 0.03412438233726098 -0.003569626329426964 0.004478314167646104 -0.003569626329426964 0.046251915661457144" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.40532000       4.39937000       2.41244000      -0.82664579       0.51044943      -0.27493266
Cr       0.69876000       0.04377000       5.30019000       1.15266850      -0.98853681       0.15422407
Cr       0.79922000       1.42791000       2.85368000      -0.13801733       1.94539304      -1.04752885
Cr       2.14906000       3.14764000       5.21472000      -0.03956107      -0.48254392       0.85578945
Cr       2.68105000      -1.58955000       7.79008000       0.18009407       0.03974877       0.05623468
O        2.39571000       2.39505000       1.45220000       0.03694709       0.05466052       0.21763619
O        0.40978000       2.82285000       6.90293000       0.19882289       0.20650361      -1.21524090
O        0.70972000      -0.17941000       1.80598000       0.39578156      -1.89366019      -0.36134312
O        2.28444000      -1.09389000       5.85057000      -1.05007027      -1.06474844       0.68599466
O        0.61832000       3.68036000       3.83406000       0.65262062      -1.48232810       0.33912628
O        2.23244000       1.00058000       4.42487000      -0.61648815       2.09177925      -0.41111960
Zn       0.71339000       0.83459000       7.69290000       0.05384787       1.06328284       1.00115980
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.81972293 magmom=18.3620661 free_energy=-83.82786937 stress="0.01602766775936218 -0.036354556329074604 0.016517232779733243 -0.036354556329074604 0.014822121289063815 -0.0029612489274940244 0.016517232779733243 -0.0029612489274940244 0.04404895490533424" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.37424000       4.37955000       2.40101000      -1.68003053      -1.19233976       1.11273136
Cr       0.75827000       0.03643000       5.18628000      -1.02106801      -1.56203243       1.36914251
Cr       0.80861000       1.42708000       2.84321000      -0.30865994       2.67223795      -1.34955940
Cr       2.23083000       3.11426000       5.13883000      -0.78394648       0.40631568       2.97978492
Cr       2.77071000       0.03082000       0.09300000       0.47211267       0.02477017      -1.76742123
O        2.36376000       2.54819000       1.46109000       0.26700032      -0.61155581       0.05140226
O        0.61734000       2.86057000       6.72088000      -0.06172160      -0.95073961      -0.14413742
O        0.60445000      -0.30419000       2.00725000       1.42324307       0.00235127      -1.58811384
O        2.19397000      -1.17266000       5.93373000       0.81667302       0.96396750      -0.07564463
O        0.68677000       3.68971000       3.99358000       0.15076476      -0.59631539      -1.69561269
O        2.14028000       1.21001000       4.32774000       0.70111600      -0.25715091       0.52575543
Zn       0.72422000       0.86687000       7.69020000       0.02451672       1.10049134       0.58167272
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.21050554 magmom=18.0013345 free_energy=-84.21547093 stress="0.02494863197419589 -0.018851417738775182 0.01056447226869933 -0.018851417738775182 0.0004565966513946026 -0.026298896390686867 0.01056447226869933 -0.026298896390686867 0.03015937443642918" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.29921000       4.30169000       2.42710000      -0.77199859       2.07463586       2.33820141
Cr       0.77209000      -0.07681000       5.19311000      -0.20068421       1.23818525      -0.30140952
Cr       0.80834000       1.56082000       2.74905000      -0.38258216       0.98583146       0.24484146
Cr       2.26901000       3.12173000       5.24275000      -0.35925770       0.03167982      -0.36411432
Cr       2.69955000       0.00003000       0.12017000       0.59104987       0.78892415      -1.25331422
O        2.30762000       2.63451000       1.69286000      -0.09973067      -2.41353022      -1.25431134
O        0.76832000       2.77697000       6.49856000      -0.25378603      -0.67323250       1.13414095
O        0.50860000       5.67286000       1.94628000       0.64216575       0.14165637      -0.77079608
O        2.27084000      -1.07932000       5.92863000       0.30891152      -0.86946751       0.40052900
O        0.73819000       3.56910000       3.86529000      -0.19117979       0.59780986      -0.41732056
O        2.16888000       1.34855000       4.25590000       0.56817847      -2.03655640       0.31715140
Zn       0.73546000       0.93010000       7.69747000       0.14891355       0.13406387      -0.07359817
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.10202114 magmom=18.002476 free_energy=-84.10657114 stress="-0.014194814438525603 -0.02103935706736784 0.022683161736471644 -0.02103935706736784 0.01082352822084071 -0.0019709606350536008 0.022683161736471644 -0.0019709606350536008 -0.003427816882796447" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.20322000       4.30648000       2.53465000      -0.04534611       3.24076189      -0.20413060
Cr       0.78898000      -0.13326000       5.21169000       0.99769224       2.30964845      -1.41903495
Cr       0.78621000       1.72443000       2.68510000      -1.27551563      -2.93831917       3.04526162
Cr       2.28727000       3.12044000       5.34542000       0.61502421      -1.50960180      -2.70337560
Cr       2.67626000       0.01546000       0.07851000       0.43276133       0.86751780      -0.23342153
O        2.23228000       2.42529000       1.81904000       1.05848981       0.08326890      -2.63448918
O        0.83681000       2.61894000       6.42365000      -0.74210552       0.02882254       1.40153023
O        0.57065000       5.68534000       1.75900000       0.32500378      -0.08076986       0.45519595
O        2.36850000      -1.11136000       5.92768000      -1.27903023      -1.38295042       0.72285703
O        0.75636000       3.50260000       3.64178000      -0.27957819      -0.11728726       1.57970531
O        2.27333000       1.15019000       4.23183000       0.00867987      -0.17864803       0.14344378
Zn       0.75256000       0.98930000       7.69362000       0.18392443      -0.32244305      -0.15354205
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.66859929 magmom=18.1694623 free_energy=-84.67548402 stress="0.018402508747929425 -0.004569325962542469 -0.009379351567679549 -0.004569325962542469 0.01807604283074557 -0.008221142394040856 -0.009379351567679549 -0.008221142394040856 0.0026326535322266013" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.13450000       4.46238000       2.62113000       0.53582813       1.46885681      -1.26699752
Cr       0.84436000      -0.08280000       5.18019000      -0.15913138      -1.14063860       0.80027322
Cr       0.71733000       1.72459000       2.76143000       0.44670906      -1.92438132      -0.33614304
Cr       2.32467000       3.02255000       5.33177000      -0.42374114      -1.40805590      -1.19916678
Cr       2.69158000       0.08710000       0.03870000       0.23429827       0.41139244       0.36425882
O        2.26530000       2.28675000       1.61329000      -0.54800055       0.17640341      -0.10882763
O        0.79094000       2.54545000       6.49201000       0.26335830       0.41548661       0.10767779
O        0.61717000       5.64720000       1.65212000       0.07701179      -0.01018909       1.27027468
O        2.18928000       4.78132000       5.97763000       0.17580429       1.46457625      -1.06512472
O        0.69871000       3.49743000       3.60456000      -0.43456282      -0.22300471       1.55174951
O        2.37170000       0.91407000       4.27043000      -0.28550140       1.63335505      -0.55975225
Zn       0.77595000       1.01382000       7.67892000       0.11792744      -0.86380094       0.44177793
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.84857922 magmom=18.4171655 free_energy=-84.85849429 stress="0.011903283272525458 -0.0018494733236841402 -0.013025690425803024 -0.0018494733236841402 0.03846157692603874 -0.00021215089871320136 -0.013025690425803024 -0.00021215089871320136 0.028734522100948137" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.09955000       4.68894000       2.64091000       0.27583250      -1.76777014       0.65882652
Cr       0.88973000      -0.09404000       5.19792000      -0.58407026      -1.37036876       0.63092878
Cr       0.65835000       1.61696000       2.81337000       0.73429449       0.26896707      -1.59272591
Cr       2.33782000       2.86065000       5.27314000      -0.92766824       1.48159502      -0.73135216
Cr       2.72897000       0.20042000       0.01133000       0.36522466      -0.13621387      -0.31031153
O        2.23702000       2.21276000       1.44561000      -0.70104794      -0.02113963       0.18649445
O        0.77711000       2.59740000       6.49776000       0.35636130      -0.52314005       0.56641896
O        0.61267000       5.59832000       1.73723000      -0.62753307       1.38629894      -0.09908135
O        2.18448000       4.79351000       5.87278000       0.91096817      -0.07193035       0.05944321
O        0.56662000       3.48308000       3.75529000       0.58159497      -0.28599884      -0.10326115
O        2.43075000       0.93612000       4.29756000      -0.49401589       1.13576765       0.15560877
Zn       0.80482000       0.97931000       7.67712000       0.11005932      -0.09606703       0.57901141
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.5045966 magmom=17.9964545 free_energy=-84.50941587 stress="-0.008674155476729324 -0.02796652832671268 0.027769859890842817 -0.02796652832671268 0.00021821664694209977 -0.014697631362416147 0.027769859890842817 -0.014697631362416147 0.020796424936823047" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.07692000       4.82808000       2.67817000      -0.99228818      -2.81255072       1.27085938
Cr       0.90487000      -0.19901000       5.27616000       0.52778699       1.73998893      -0.99193435
Cr       0.62297000       1.54248000       2.75182000       0.43691848       1.34725403       0.09094663
Cr       2.30365000       2.78969000       5.21627000      -0.21654507       3.10002367       0.96837770
Cr       2.57760000      -1.32916000       7.80564000       0.06490849      -0.62166739      -0.60164869
O        2.14704000       2.06502000       1.54579000      -0.18525944       0.28310197       0.39102235
O        0.81567000       2.61298000       6.50304000      -0.25133617      -0.69144423       0.50390768
O        0.59544000      -0.31846000       1.87864000       0.71074914       1.03669779      -0.63659875
O        2.34307000       4.84295000       5.75192000      -0.93848122      -1.83792750       1.03560053
O        0.52799000       3.39712000       3.79251000       1.21402334       0.27552156      -1.33818938
O        2.40906000       1.12925000       4.33714000      -0.67991664      -2.39368776      -0.43297649
Zn       0.83843000       0.91398000       7.68104000       0.30944028       0.57468966      -0.25936661
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.15286585 magmom=18.0001003 free_energy=-84.15618272 stress="-0.011150451609435943 -0.029184234979444786 0.03289586799343215 -0.029184234979444786 -0.036024317918944886 -0.03469682374483941 0.03289586799343215 -0.03469682374483941 -0.00012134167199551737" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.01823000       4.83117000       2.76186000      -0.29998486      -1.06576695      -0.44177949
Cr       0.94039000      -0.24575000       5.31498000      -0.22102397       1.34313771      -1.31547772
Cr       0.59459000       1.56043000       2.70117000      -0.67709987       0.92927271       3.61723677
Cr       2.26570000       2.86623000       5.21237000       0.39077540      -1.06418795      -0.28317023
Cr       2.64026000      -1.22277000       7.70792000      -0.44516882      -1.54533110       1.71552167
O        2.06230000       1.95170000       1.71830000       0.88994489       1.93647379      -2.66209013
O        0.80960000       2.52846000       6.51331000      -0.24317245      -0.09085394      -0.13016857
O        0.51330000      -0.10337000       1.93668000       0.37003962      -3.25679119      -0.76427281
O        2.36683000       4.67969000       5.80286000      -0.56295271       0.51497230      -0.43136446
O        0.67680000       3.34448000       3.60719000      -0.11179008       1.23546810       1.00281513
O        2.28115000       0.99127000       4.37849000       0.28726213      -0.10701262      -0.16458586
Zn       0.89116000       0.87134000       7.66854000       0.62317072       1.17061915      -0.14266430
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.78708385 magmom=17.9993454 free_energy=-83.7906648 stress="-0.018239182453810027 -0.03344753249691159 0.03093231013772636 -0.03344753249691159 -0.020492963474654645 -0.006752117993457118 0.03093231013772636 -0.006752117993457118 -0.009153418649110774" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.93483000       4.77659000       2.80702000       1.13602090       0.26488865      -1.63961346
Cr       0.96583000      -0.23204000       5.29109000      -2.99487146      -0.48265143       0.27418529
Cr       0.53967000       1.62985000       2.79692000       0.76713380      -1.02987009      -1.23380944
Cr       2.24390000       2.89070000       5.22725000      -0.00422653      -1.51507282      -0.71323581
Cr       2.68172000      -1.20277000       7.68587000      -0.33400699      -1.45528517       2.83576974
O        2.08896000       2.11799000       1.55905000      -0.17945632       0.00475943       0.51034543
O        0.75092000       2.43877000       6.39616000      -0.00743127       0.07692205       0.24328308
O        0.47800000      -0.37291000       1.93485000       0.42884120       1.58563919      -0.38116110
O        2.26238000       4.66233000       5.85608000       0.84092083       0.56569171      -1.00577710
O        0.82119000       3.46478000       3.57210000      -2.04494057      -1.70215988       2.55478434
O        2.22177000       0.79274000       4.40064000       2.05303609       2.77141752      -1.48961673
Zn       0.98651000       0.88386000       7.63942000       0.33898033       0.91572086       0.04484575
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.16119011 magmom=18.0450288 free_energy=-84.1699228 stress="-0.03551347577496745 -0.013268620340612077 0.013150336209175073 -0.013268620340612077 0.01853614084392961 -0.0018978473724586757 0.013150336209175073 -0.0018978473724586757 -0.011820866385219944" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.87347000       4.70875000       2.75575000       0.64263881      -1.70770647       0.33899392
Cr       0.85934000      -0.22580000       5.25433000       0.71067663       1.58747503      -1.03421773
Cr       0.51423000       1.67367000       2.83943000       1.45817677      -0.01582815      -2.03437787
Cr       2.21218000       2.81800000       5.22011000       0.10407035       1.43335892      -1.28304720
Cr       2.70081000      -1.26942000       7.80650000      -0.06756083      -0.85360269       0.45751017
O        2.12546000       2.32124000       1.49613000      -0.33913148      -0.21904797       1.54940293
O        0.69261000       2.36428000       6.24696000       0.60380060      -0.58515629       2.49532355
O        0.37721000       5.54272000       1.91000000      -0.47022537       2.35767586      -1.20383798
O        2.29487000       4.82808000       5.81067000      -0.65342823      -2.04214248       1.04172302
O        0.69628000       3.42385000       3.92949000      -0.21585287      -0.20267951      -1.01533625
O        2.44675000       0.96262000       4.27344000      -1.50083974       0.06878813       0.60298802
Zn       1.12210000       0.94719000       7.59813000      -0.27232463       0.17886561       0.08487540
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.58906011 magmom=18.0055242 free_energy=-84.59560457 stress="-0.002012004087533369 -0.0075453653692460635 0.015589820863525112 -0.0075453653692460635 0.01441430653161607 -0.006099351465458608 0.015589820863525112 -0.006099351465458608 -0.021605651780585513" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.84131000       4.59765000       2.68439000       0.07355999      -0.25857260      -0.45978710
Cr       0.77431000      -0.17300000       5.19335000       1.04942589      -0.11177507       0.22842564
Cr       0.55781000       1.71904000       2.76050000       1.03285315      -0.84635500       0.11667041
Cr       2.18240000       2.81133000       5.19347000      -0.00379197       1.03684543       2.00928672
Cr       2.92075000       0.30188000       0.07282000      -0.24015488      -0.03324236      -1.88988425
O        2.11357000       2.45414000       1.76736000      -0.62401903       0.88963134      -0.29034467
O        0.71282000       2.28659000       6.39251000      -0.37463388       1.17295358      -0.36242989
O        0.31267000       5.68329000       1.79938000       0.16593365       0.15555309       1.69171059
O        2.26343000       4.74675000       5.89757000      -0.80615447       0.07180512      -0.00520494
O        0.60217000       3.32909000       4.02970000       1.32175749       1.25338178      -2.43708012
O        2.46094000       1.10565000       4.26590000      -1.86388526      -1.74239284      -0.10275177
Zn       1.23691000       0.99590000       7.56901000       0.26910930      -1.58783246       1.50138937
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.96650077 magmom=17.9999486 free_energy=-84.97083119 stress="0.0009562993118916943 -0.00576883970219521 0.024371724823011476 -0.00576883970219521 0.026219370270816028 -0.02262908561972196 0.024371724823011476 -0.02262908561972196 -0.0032381769853872034" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.81765000       4.51940000       2.59300000      -0.04610021       1.59828855      -0.22404708
Cr       0.75146000      -0.15096000       5.16463000      -0.44505841      -0.93867563       0.60252623
Cr       0.61712000       1.71859000       2.69452000      -0.87636026      -1.24185184       1.61135969
Cr       2.16633000       2.86193000       5.25331000       0.27818161       0.52243520      -0.74405774
Cr       2.92282000       0.23387000       0.08036000      -0.06861393      -0.10748198      -1.38779179
O        2.07128000       2.66954000       1.97026000       1.25102887      -0.67319362      -2.49799145
O        0.68675000       2.42744000       6.44548000       0.02225198      -0.10744270       0.51654926
O        0.35077000      -0.26161000       1.92033000       0.50415065       0.20945543       0.60079282
O        2.14111000       4.72336000       5.97354000       0.33574429       0.64746641      -0.69238069
O        0.73498000       3.37975000       3.77716000      -0.94606551      -0.05815153       2.13148214
O        2.21308000       0.96587000       4.31326000       0.18943224       0.65385650      -0.47996072
Zn       1.32908000       0.96032000       7.60283000      -0.19859132      -0.50470478       0.56351934
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-85.08460443 magmom=17.9994267 free_energy=-85.09124201 stress="0.007429103006169643 -0.007348706576507798 0.025022459371540472 -0.007348706576507798 0.031158271679855985 -0.023540984383586386 0.025022459371540472 -0.023540984383586386 0.02773760673015558" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.78904000       4.53196000       2.50101000      -0.44515057       1.17808992       0.48560147
Cr       0.71074000      -0.18833000       5.18033000      -0.78108658      -0.01773120       0.15448178
Cr       0.62694000       1.67476000       2.71642000       0.12370842       0.89821116       1.31146063
Cr       2.16009000       2.93404000       5.29030000       0.01606798       0.07960915      -1.39205378
Cr       2.92575000       0.17958000       0.01117000       0.24139555      -0.23815950      -0.05770186
O        2.18283000       2.76750000       1.78593000       0.13767613      -1.55654198      -0.56246623
O        0.66790000       2.59007000       6.48429000       0.20735431      -0.71685376       1.38250436
O        0.34439000      -0.18803000       2.08276000       0.24902046      -0.21719214      -1.48340212
O        2.13210000       4.82617000       5.92600000       0.21872318      -0.61598898       0.12070847
O        0.75851000       3.42620000       3.84841000      -0.61961305      -0.58555938       0.68187269
O        2.06064000       0.92575000       4.32786000       1.11553509       1.58824902      -0.61753841
Zn       1.39165000       0.89225000       7.65816000      -0.46363092       0.20386769      -0.02346699
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-85.02888722 magmom=18.0142533 free_energy=-85.03810389 stress="0.01011613626087434 -0.009945519253703494 0.014900908613982442 -0.009945519253703494 0.03128293515790641 -0.014860091578487725 0.014900908613982442 -0.014860091578487725 0.03369058347203165" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.73427000       4.61051000       2.40595000       0.16420536      -0.98726631       0.32536753
Cr       0.64552000      -0.22254000       5.21422000       1.64135380       2.38689217      -1.06671057
Cr       0.63463000       1.67424000       2.80921000      -0.01408304       0.53254293       0.37000012
Cr       2.14881000       3.00985000       5.28141000       0.31932053      -1.55594236       0.82900353
Cr       2.73934000      -1.55403000       7.78029000       0.35763237      -0.38388978       0.23870497
O        2.33195000       2.67505000       1.58715000       0.07436400       0.23696221       2.13523921
O        0.69160000       2.67732000       6.69441000       0.03983039      -0.20821343       0.12212872
O        0.36784000      -0.22207000       1.98025000      -0.26364028       0.49212987      -0.72180399
O        2.17001000       4.84111000       5.87028000      -1.35182324      -0.77642335       0.55111002
O        0.69310000       3.39768000       4.04693000      -0.25844887       0.42634723      -1.83176370
O        2.07667000       1.12615000       4.30510000       0.20918006      -0.62196039       0.07241366
Zn       1.42644000       0.81715000       7.70430000      -0.91789108       0.45882120      -1.02368950
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.46990374 magmom=18.0011191 free_energy=-84.47791384 stress="0.01978301031141847 0.00569428783416186 -0.003511714343447746 0.00569428783416186 0.007927177150830137 -0.016568595225628202 -0.003511714343447746 -0.016568595225628202 0.0007931515062087717" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.67347000       4.67315000       2.28081000       0.56489880      -1.68301653       0.32847348
Cr       0.64337000      -0.14464000       5.22274000       0.20394131       0.74925629      -0.33702969
Cr       0.64324000       1.72196000       2.94666000       1.08383542       0.09481806      -0.86483072
Cr       2.13869000       3.01100000       5.30714000      -0.31812333      -0.93306995       0.39704056
Cr       2.69347000       4.41940000       7.67600000      -0.12793393       0.56864696      -0.02137175
O        2.45331000       2.60875000       1.84219000      -2.13381976       0.73090529      -0.70146222
O        0.73641000       2.77414000       6.95291000       0.13021982      -0.59309790      -1.18785440
O        0.33584000      -0.26163000       1.68501000      -0.23900669       0.66384330       1.83874240
O        2.06750000       4.79445000       5.85234000       0.32185545       1.29868822      -0.66776595
O        0.61616000       3.39356000       4.01139000       0.72644031       0.65324824       0.01019455
O        2.16795000       1.25989000       4.30320000      -0.02267114      -2.23473784       0.66235145
Zn       1.41934000       0.73899000       7.71033000      -0.18963625       0.68451587       0.54351229
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.02402028 magmom=18.0000337 free_energy=-84.02816875 stress="-0.009884904338506749 0.007534033896945003 0.006691405473540662 0.007534033896945003 -0.0028000901409733015 -0.014663993110989728 0.006691405473540662 -0.014663993110989728 -0.022460770019245062" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.63481000       4.66584000       2.14737000      -0.27764873      -1.16393839       0.86435941
Cr       0.65970000      -0.02080000       5.22118000       0.97164589      -1.09168936       0.16592536
Cr       0.69236000       1.80643000       3.04403000      -0.45155623      -0.45471895      -1.41292690
Cr       2.10718000       2.96496000       5.34204000       0.48783579       1.06492091      -0.32327795
Cr      -0.25519000       4.31806000       7.56954000      -1.04684830       2.34369464       0.49671806
O        2.19752000       2.63115000       2.11705000      -0.02648730      -0.10017849      -1.43445988
O        0.81563000       2.83453000       7.02106000       0.76235815      -1.50556258      -1.47639766
O        0.23705000      -0.25600000       1.61009000       0.46236057       0.39100796       1.50089156
O        2.17811000      -1.15349000       5.74046000       0.63396992      -1.45532728       0.46335443
O        0.68430000       3.44109000       4.00370000      -0.19098480      -0.02573117       1.13810995
O        2.28089000       1.05897000       4.42443000      -1.24511816       1.53200788      -0.63501937
Zn       1.39310000       0.67814000       7.73115000      -0.07952679       0.46551483       0.65272299
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.73339179 magmom=18.001347 free_energy=-83.7400075 stress="-0.04314549504254007 -0.0164693114900307 0.028090957785619937 -0.0164693114900307 -0.02875709621015087 0.0013652050289610618 0.028090957785619937 0.0013652050289610618 -0.051376699598137086" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.59291000       4.60702000       2.05649000      -0.55682864       0.20859694       0.70481355
Cr       0.72321000       0.02604000       5.23425000       0.85228797      -1.62785826       0.27440733
Cr       0.68992000       1.87379000       3.06620000      -2.78668041      -1.90417300      -0.00771491
Cr       2.10234000       2.98074000       5.34046000       2.95128175      -0.05933552       0.26108730
Cr      -0.23491000       4.33016000       7.51337000      -0.15437246       1.17864331       1.86863691
O        1.94185000       2.69328000       2.06164000       2.80018054       0.02379051      -1.93761196
O        0.97663000       2.75907000       6.84691000      -1.06103447      -0.64548688       0.93007051
O        0.19647000      -0.26729000       1.73600000       0.43681288       0.68892896      -0.24457135
O        2.23514000       4.87853000       5.70972000      -0.75382462      -0.04163494       0.48457816
O        0.73753000       3.40440000       4.22517000      -1.77277238       0.19625156      -1.76749196
O        2.22127000       1.07891000       4.51154000       0.09529386       1.59857219      -0.94776643
Zn       1.36057000       0.63560000       7.77870000      -0.05034401       0.38370513       0.38156286
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.01326017 magmom=18.0009863 free_energy=-84.02096406 stress="-0.016079905539462983 -0.0068415211766894865 0.034517633669118135 -0.0068415211766894865 -0.042932187879295265 -0.030691299199864096 0.034517633669118135 -0.030691299199864096 -0.03608728146409363" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.53948000       4.57288000       1.99430000       0.15009710       0.53206972       0.58118464
Cr       0.84455000      -0.03217000       5.27302000       0.26063745       0.19223183      -0.38048065
Cr       0.54518000       1.86567000       3.04101000      -0.10671842      -1.18467423      -1.81289909
Cr       2.21329000       3.01122000       5.33891000      -0.92191713      -0.52148102       1.40785864
Cr      -0.22579000       4.42332000       7.57736000       0.02957087       0.07830132       2.15686399
O        2.06563000       2.73527000       1.74974000       0.42500697      -0.93498529       1.69904937
O        0.97418000       2.62928000       6.78662000      -1.13930570       0.08539834       0.80805547
O        0.20904000      -0.25422000       1.80083000      -0.38147866       0.90799420      -0.10156851
O        2.33401000       4.84504000       5.78356000      -0.82581595       1.19672145      -0.57800520
O        0.60532000       3.33438000       4.21260000       2.09476405       1.76995396      -2.16029681
O        2.14137000       1.31708000       4.46760000       0.64723848      -2.55162444      -0.80018872
Zn       1.32112000       0.60250000       7.83867000      -0.23207906       0.43009415      -0.81957313
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.48885009 magmom=18.0000565 free_energy=-84.49434214 stress="-0.009140874158235628 0.009763731243431212 0.010020154658094985 0.009763731243431212 0.013592459150431264 -0.013505213126375438 0.010020154658094985 -0.013505213126375438 0.012697413590919877" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.50817000       4.58296000       1.96214000      -0.00264345      -0.60841113       1.33561674
Cr       0.97454000      -0.09441000       5.30022000      -1.16323138       1.27395812      -1.30251402
Cr       0.40031000       1.80670000       2.92204000       2.19183118      -0.80803252       0.18641094
Cr       2.29857000       3.01174000       5.37812000      -0.57514888      -0.09974080      -0.92099656
Cr      -0.11595000      -1.55517000       7.74988000      -0.47975569       0.00693936      -0.81564268
O        2.21376000       2.67403000       1.77905000      -1.24987418       0.51411088      -0.30424456
O        0.77662000       2.58152000       6.82439000       0.13041406       0.42023648      -0.70678338
O        0.17089000      -0.19277000       1.79965000       0.04136356       0.50446606       0.87375293
O        2.45162000      -1.12381000       5.81878000       0.75930225      -2.15384870       0.77774544
O        0.72559000       3.46729000       3.90196000      -0.03043686      -0.16659163       1.10071337
O        2.16168000       1.19289000       4.32924000       0.39642605       0.13151044       0.17792400
Zn       1.27025000       0.58447000       7.85397000      -0.01824664       0.98540345      -0.40198222
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.2789776 magmom=18.0020879 free_energy=-84.28430497 stress="-0.0006505955750867988 0.01040348253345328 0.008645774435956618 0.01040348253345328 0.02240976515564944 -0.014144238741097478 0.008645774435956618 -0.014144238741097478 -0.0015486906423344562" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.49035000       4.57837000       2.01208000      -0.35721906      -0.08951897       1.70473909
Cr       1.04231000      -0.11356000       5.27718000      -0.92299855      -0.61772140      -0.54554799
Cr       0.39084000       1.73454000       2.83009000       1.95809088       0.61038364       0.79680984
Cr       2.32841000       3.00128000       5.36503000      -1.21850142      -0.05141657      -2.03820283
Cr       0.07206000       0.18796000       0.00870000      -0.42960841      -0.58387685      -2.05463409
O        2.10337000       2.71258000       1.82775000      -0.54841878      -0.57916426      -0.99331594
O        0.62498000       2.66432000       6.70154000       1.55378290      -0.75074526       0.61730546
O        0.14104000      -0.13663000       1.86352000       0.35383422       0.01303696       1.19735791
O        2.45628000       4.82712000       5.92753000      -0.32407458       0.74442508      -0.21427541
O        0.84504000       3.52712000       3.81401000      -0.79368012      -0.90628866       1.35329483
O        2.25061000       1.06561000       4.27537000       0.54481391       0.82244631       0.43643315
Zn       1.22489000       0.61178000       7.83322000       0.18397902       1.38843998      -0.25996404
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.80496762 magmom=17.999069 free_energy=-84.81019749 stress="0.0014602122323017237 0.0017163983385470208 0.014414688062585916 0.0017163983385470208 0.01734683979855013 -0.025799746247302125 0.014414688062585916 -0.025799746247302125 -0.004568776197935643" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.45836000       4.56669000       2.18438000      -0.00127898       0.18976369       1.11835411
Cr       1.06479000      -0.17034000       5.22689000      -0.01767771       0.44697668      -0.16998457
Cr       0.49602000       1.70435000       2.79286000      -0.38135514       0.50235109       1.32071494
Cr       2.30059000       2.98771000       5.25652000       0.25356439      -0.38837264       0.54627714
Cr       0.02311000       0.21556000       0.03254000      -0.08784474      -1.01583973      -0.62088946
O        1.82285000       2.71307000       1.72683000       1.49611086      -0.33124662       0.42402480
O        0.71986000       2.67740000       6.55906000       0.95119479      -1.12052460       1.08843586
O        0.16804000      -0.13613000       2.01962000      -0.19951365      -0.14764341      -0.68697949
O        2.52506000       4.81392000       5.97984000      -1.12659880       0.58409588      -1.05957384
O        0.82930000       3.40644000       3.96229000      -0.62147411       0.20567692      -0.71015817
O        2.46022000       1.06169000       4.38387000      -0.11257977       0.00321391       0.23593974
Zn       1.18442000       0.70933000       7.77888000      -0.15254713       1.07154885      -1.48616106
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.58944993 magmom=18.1449651 free_energy=-84.60002275 stress="-0.031024271403473972 0.0070738199789364955 0.026715776765377706 0.0070738199789364955 0.0017832283051124648 -0.0135528601704085 0.026715776765377706 -0.0135528601704085 -0.008547448185308086" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.42886000       4.56260000       2.41174000       0.62145661      -0.22254166       0.23931621
Cr       1.08138000      -0.20224000       5.18205000      -0.31058035       1.64404634      -0.03543036
Cr       0.57576000       1.69972000       2.82095000      -1.63551088      -1.11018888       1.01552052
Cr       2.28639000       2.95250000       5.19558000       1.40497322      -0.53056640       2.06946940
Cr       2.98067000       0.18199000       0.01147000      -0.06698879      -0.27684792      -0.86515283
O        1.73435000       2.72420000       1.74723000       1.81377141       0.45842315      -0.94159309
O        0.97362000       2.53551000       6.52107000      -1.04694348       0.00305529       1.27409624
O        0.17561000      -0.18750000       2.02699000      -0.72145600       0.24403257      -0.62898205
O        2.53112000      -1.19785000       5.85850000       0.66489759      -2.09729936       0.69156399
O        0.74860000       3.29823000       4.00564000       0.58685768       1.34669527      -1.46017063
O        2.66723000       1.04433000       4.57125000      -1.36628081       0.01935821      -1.11979317
Zn       1.13825000       0.85314000       7.65235000       0.05580380       0.52183340      -0.23884423
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.75957049 magmom=18.0233459 free_energy=-84.76698717 stress="0.0003668643970765898 0.0037906881183720244 0.02837165878584764 0.0037906881183720244 -0.008639153037377788 -0.014709395745790176 0.02837165878584764 -0.014709395745790176 -0.010473931351975949" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.43091000       4.56099000       2.58086000       0.93609682       0.78811966      -1.77875490
Cr       1.08698000      -0.15988000       5.17381000      -0.10617740      -1.03753994       0.83286043
Cr       0.55927000       1.66070000       2.87047000      -0.43930900       0.00354321      -1.70018237
Cr       2.34628000       2.89811000       5.26131000       1.40753149      -0.37673972      -0.50513639
Cr       2.72398000      -1.51798000       7.81012000      -0.00494832       0.18399151      -0.54907996
O        1.88103000       2.82543000       1.75282000       0.26349629      -0.50872794      -0.56339399
O        1.03795000       2.51052000       6.57948000      -1.39463002       1.52983341      -0.18385812
O        0.09952000      -0.24179000       1.91447000      -0.08268882       0.00919756       0.48817902
O        2.41912000       4.69433000       5.79802000       0.39170834       1.44856243       0.37699568
O        0.78764000       3.34911000       3.87918000      -0.36999942      -0.71798184       2.14162936
O        2.63473000       1.00432000       4.56596000      -0.85476495       0.36683714      -0.60557941
Zn       1.10235000       0.96410000       7.53947000       0.25368500      -1.68909549       2.04632065
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.91288749 magmom=17.9976523 free_energy=-84.92030037 stress="-0.0019133456200785927 -0.0002568776904224816 0.016000786659338077 -0.0002568776904224816 0.03484857799392999 -0.012163194810737812 0.016000786659338077 -0.012163194810737812 -0.00517895034310065" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.47313000       4.59052000       2.64146000       0.21562579      -0.37824039      -1.24673222
Cr       1.07891000      -0.17129000       5.21795000      -0.56268359      -0.46442318      -0.04158948
Cr       0.49615000       1.63849000       2.82126000       0.11378955       0.66972688      -1.30396424
Cr       2.47610000       2.84095000       5.33048000      -1.73866324       1.16978885      -1.37914631
Cr       2.68124000      -1.53842000       7.72538000       0.18986609      -0.02160257       0.61580037
O        2.05014000       2.84208000       1.73557000      -0.41347166      -0.72400272      -0.00955787
O        0.86638000       2.78078000       6.57781000       1.16912038      -1.23160593       2.16043576
O        0.01283000      -0.31060000       1.84537000       0.39406534       0.58982890       0.57720208
O        2.49755000       4.75347000       5.80902000      -0.50390138       0.60457728      -0.70164848
O        0.84547000       3.25739000       4.01656000       0.33397999      -0.26819095      -0.34315723
O        2.48455000       0.99374000       4.44588000       0.59925786       0.00659693       0.22445507
Zn       1.08138000       0.98625000       7.52231000       0.20301487       0.04754691       1.44790254
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.2117949 magmom=17.999565 free_energy=-84.21468833 stress="-0.03254325328624843 0.008247051154324272 0.013866379812050245 0.008247051154324272 0.03219975010260742 0.007898650476924998 0.013866379812050245 0.007898650476924998 0.011195198654842337" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.53748000       4.61149000       2.60957000      -0.45373200      -0.96393874      -0.20258875
Cr       1.04906000      -0.20394000       5.26136000      -0.06961961       3.10123425      -2.11863722
Cr       0.40902000       1.66351000       2.67535000       1.37311077      -0.76970617       1.15204433
Cr       2.54762000       2.83274000       5.34419000      -1.20516625       0.53330081       0.09642059
Cr       2.64726000      -1.55754000       7.65979000       0.06125779      -0.19871172       1.31147432
O        2.12452000       2.73199000       1.79187000      -1.35654222       0.33575691      -0.80431548
O        0.80948000       2.96425000       6.89230000       0.82447805      -1.01888032       0.03627873
O       -0.00586000      -0.33065000       1.84022000       0.77777188       1.04253680      -0.33265422
O        2.57256000      -1.12041000       5.77489000      -0.45860632      -3.68108889       0.51140973
O        0.99166000       3.05616000       4.10365000      -0.41138534       1.33201598      -1.07173162
O        2.46008000       0.97307000       4.37672000       0.74981113      -0.15486989       0.50587600
Zn       1.07125000       0.98641000       7.58493000       0.16862211       0.44235098       0.91642358
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.19172805 magmom=17.9978521 free_energy=-84.20090853 stress="-0.007642661240360549 0.026279803021327423 0.007306863486844859 0.026279803021327423 0.034821782827003545 -0.011477475779679034 0.007306863486844859 -0.011477475779679034 0.0014793090719402414" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.59462000       4.59646000       2.53127000      -0.13923628      -0.11375948      -0.10612539
Cr       1.00803000      -0.09788000       5.20885000       0.62450696      -1.44471410       0.44129413
Cr       0.36880000       1.66322000       2.55173000       1.09012132      -0.80428540       2.13744719
Cr       2.54550000       2.85289000       5.32673000       0.25279000      -0.98072541      -0.64009457
Cr       2.62267000      -1.60259000       7.66228000       0.05717396      -0.48445677       1.08077895
O        1.94010000       2.63743000       1.77543000      -0.41242631       0.49741473      -1.18295042
O        0.91988000       3.03540000       7.37210000       0.21886111      -0.55213380      -0.97371892
O        0.10338000      -0.22975000       1.79644000      -0.02652037       0.10334821       0.44283414
O        2.35561000       4.68686000       5.77112000       0.63996116       1.50296448      -0.66867562
O        1.09193000       3.06604000       4.01805000      -1.48390997       0.94034076      -0.15350860
O        2.60545000       0.90982000       4.43774000      -0.91229541       1.02472763      -0.25914763
Zn       1.07029000       0.99668000       7.70342000       0.09097385       0.31127916      -0.11813327
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.78906654 magmom=18.0029065 free_energy=-83.79596958 stress="-0.0207540799049962 0.007340691093175138 0.017596299623897246 0.007340691093175138 0.008757517453346677 -0.031003906039520707 0.017596299623897246 -0.031003906039520707 -0.029950775786529316" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.62778000       4.58107000       2.43987000      -0.31199190       0.18826830       0.20498292
Cr       1.00466000      -0.05802000       5.17498000       0.98448111      -2.25556238       1.34695903
Cr       0.37726000       1.62410000       2.54108000      -0.80554647       0.75534974       2.50493262
Cr       2.54161000       2.82381000       5.24690000      -0.56756719       0.27904051      -0.87629286
Cr       2.50916000       4.39141000       7.71634000       0.83762050       0.47752586      -0.40284994
O        1.71103000       2.63801000       1.67989000       2.11389188       0.12467331       1.01241180
O        1.04854000       3.12091000       7.65772000      -0.28984361      -0.55628181      -0.74187304
O        0.20270000      -0.14492000       1.81700000      -0.56262384      -1.20358871       0.52625231
O        2.38789000       4.65793000       5.74795000       0.31007948       1.64091004       0.47949037
O        0.97968000       3.23005000       3.97502000      -0.32791676       0.01294533      -0.41942081
O        2.60250000       0.99132000       4.49718000      -1.05013330       0.43712651      -1.02612644
Zn       1.07020000       1.01082000       7.78210000      -0.33044990       0.09959332      -2.60846594
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.85854666 magmom=18.0003386 free_energy=-83.86667067 stress="-0.05834112469031479 -0.010251786967031494 0.04653558444934213 -0.010251786967031494 0.0027965514549592907 -0.024677950106560435 0.04653558444934213 -0.024677950106560435 -0.022115258605076762" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.62520000       4.58127000       2.34460000      -1.06237702      -0.36553580       0.61135387
Cr       1.05667000      -0.13480000       5.22238000      -0.19731294       1.28667858      -0.42929974
Cr       0.34701000       1.61631000       2.64910000       0.32295623       0.77088453       1.05505048
Cr       2.49758000       2.82298000       5.10473000      -1.68506019       2.15394245       1.39500356
Cr       2.56458000       4.31853000       7.75904000       1.31717286       2.12548232       0.12861213
O        1.82183000       2.64558000       1.84063000       0.90247189      -0.61813154      -1.30226899
O        1.11101000       3.16967000       7.78685000      -0.58834476      -1.56507148      -0.71782910
O        0.19473000      -0.22009000       1.94514000       0.00942180       0.14178981      -0.18109175
O        2.59613000      -1.15439000       5.82800000      -0.60604772      -2.81145637       0.72649891
O        0.83247000       3.36295000       3.94016000       0.78238865       0.20048396      -0.63243063
O        2.43536000       1.07813000       4.38881000       0.56487976      -1.49492098      -0.48517388
Zn       1.05713000       1.02008000       7.72655000       0.23985142       0.17585452      -0.16842487
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.08808332 magmom=17.9981212 free_energy=-84.09173383 stress="-0.04362792121825974 0.012589501536933176 0.03583204161432238 0.012589501536933176 0.04096652850122528 -0.008886090469158843 0.03583204161432238 -0.008886090469158843 -0.04172542888350204" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.56369000       4.56003000       2.25629000      -0.83319570      -1.28060231       0.16955164
Cr       1.09877000      -0.16918000       5.27686000      -1.00968077      -0.16827363      -0.23686975
Cr       0.33923000       1.64232000       2.80031000       2.86919847      -0.52429772      -0.90294627
Cr       2.35992000       2.93480000       5.01264000      -0.43274705       0.27865280       1.61340434
Cr       2.69207000       4.35217000       7.80974000      -0.34892807       0.31525244       1.43109801
O        2.05663000       2.59323000       1.89062000      -1.14693663      -0.03670636      -1.32902923
O        1.11166000       3.03528000       7.82917000       0.65678023      -0.03704921      -0.25789376
O        0.16225000      -0.29262000       2.06466000       0.52384194       1.83398703      -0.83959594
O        2.50941000       4.80627000       5.96725000      -0.26839954      -1.03069999      -1.35315009
O        0.81704000       3.48830000       3.86973000      -0.26935268      -0.39644265      -0.05299900
O        2.37061000       0.93668000       4.25268000      -0.02455876       0.90778746       1.25771145
Zn       1.05229000       1.02633000       7.63076000       0.28397856       0.13839215       0.50071861
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.29395001 magmom=18.0005654 free_energy=-84.29828935 stress="-0.0105932965440011 0.004152112503475622 0.017551858499819148 0.004152112503475622 0.025241609910527037 -0.037693072714945465 0.017551858499819148 -0.037693072714945465 -0.029376466663518553" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.46445000       4.48300000       2.16688000       0.06138109      -0.49819067      -0.57526435
Cr       1.09203000      -0.20235000       5.32317000      -1.24886366      -0.96169417      -0.16543624
Cr       0.45624000       1.64699000       2.86929000       1.09332987      -0.08208713      -1.29458262
Cr       2.20352000       3.04590000       5.00391000       0.73120152      -3.27244597      -0.00469094
Cr      -0.00926000       6.06074000       0.04535000      -0.53093284      -0.21568802      -0.32258953
O        2.08301000       2.54881000       1.77012000      -0.47794626      -0.67775557       0.31988111
O        1.43168000       4.66394000       0.04237000       0.19317096       0.44682844       0.06470516
O        0.19383000      -0.18083000       2.02945000       0.14498055       0.76182827       0.10848583
O        2.46737000       4.55483000       5.92418000       0.39931504       3.51470917       1.03242505
O        0.80661000       3.54084000       3.81567000      -1.07765237      -0.52206717       0.02722668
O        2.35118000       0.94251000       4.37235000       0.39772630       1.28639767      -0.05153159
Zn       1.06233000       1.02484000       7.55707000       0.31428980       0.22016516       0.86137142
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.40583436 magmom=18.0006955 free_energy=-84.4089289 stress="-0.020450348566214707 -0.011132768577720093 0.021564047734480587 -0.011132768577720093 0.0029317568231988023 -0.02713004725926906 0.021564047734480587 -0.02713004725926906 -0.03469368969586203" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.37055000       4.38517000       2.05529000      -0.16123304      -0.09263140       1.37941868
Cr       1.03366000      -0.25963000       5.35610000      -0.06099778       2.08422489      -1.44553875
Cr       0.61239000       1.64285000       2.84406000      -1.01235302       0.20699324       0.18301591
Cr       2.10566000       3.02244000       5.02046000       0.93379599       0.05131998       1.10712464
Cr       0.15254000      -0.00676000       0.10799000      -0.30335555       0.92987455      -1.32482285
O        1.97772000       2.47148000       1.74493000       0.81847140      -0.35877474      -0.20970979
O        1.57901000       4.81015000       0.18596000      -0.21980347      -0.43897032      -1.50390034
O        0.26973000      -0.05358000       1.99366000       0.25933573      -0.44487737       1.18133718
O        2.45872000       4.77531000       5.94615000      -0.48119522      -1.42616046       0.52452114
O        0.67345000       3.48951000       3.77219000       0.01263734      -0.08387727       0.23277085
O        2.39017000       1.12713000       4.53750000      -0.19747277      -0.92935632      -1.01751486
Zn       1.08829000       1.01982000       7.52136000       0.41217039       0.50223522       0.89329820
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.20950224 magmom=17.999601 free_energy=-84.21275937 stress="-0.02203846523011254 -0.021392916558029457 0.026248990351014363 -0.021392916558029457 -0.01780160239497111 -0.0243431432051015 0.026248990351014363 -0.0243431432051015 -0.00917320869571885" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.26850000       4.28617000       2.00452000       0.25021418       0.58397935       1.26868266
Cr       0.97216000      -0.20191000       5.32563000      -0.30303558       1.47090472      -1.15865346
Cr       0.69241000       1.63921000       2.81439000      -2.02868339      -0.72714587       1.58850910
Cr       2.07710000       2.98427000       5.08110000       0.65966023       0.75561216       0.85654938
Cr       0.18647000       0.05890000       0.10239000       0.24104111       0.96460939       0.30921205
O        1.97981000       2.41988000       1.73953000       1.65566749       0.12319463      -0.97427166
O        1.66037000       4.92088000       0.17555000      -0.79889081      -1.22214154      -0.88559472
O        0.41972000      -0.07923000       2.09923000      -0.37628720      -0.33532485      -0.49751297
O        2.48001000      -1.24482000       6.01904000       0.01400413      -1.47307926      -0.38406578
O        0.57116000       3.40285000       3.79319000       0.74519830       0.42307723       0.22547454
O        2.40634000       1.13520000       4.53840000      -0.45070000      -1.12857309      -0.97637963
Zn       1.13490000       1.02829000       7.52063000       0.39181154       0.56488715       0.62805049
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.99028915 magmom=18.0027054 free_energy=-83.99421247 stress="0.006864615134945801 -0.000798907856588791 0.00984816616667485 -0.000798907856588791 0.004663006863918408 -0.031466493672106396 0.00984816616667485 -0.031466493672106396 0.02504447941573659" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.15257000       4.19269000       2.01506000       1.33853937      -0.44809565       0.06069720
Cr       0.87896000      -0.02942000       5.23503000      -0.60995024      -2.76316131       0.75664879
Cr       0.66555000       1.58614000       2.84316000       0.01525437      -0.42078693       0.09501075
Cr       2.10209000       2.97940000       5.19751000       0.61437289      -1.22522482      -0.53112412
Cr       0.22929000       0.18711000       0.09659000      -0.58336262      -1.23111562       0.04974157
O        2.20568000       2.42860000       1.65653000      -0.42919305      -0.62524783       0.66860851
O        1.59697000       4.87466000       0.06428000      -0.14116245      -0.65062391       0.21057308
O        0.57139000      -0.19051000       2.12700000      -1.32086556       2.25334077      -0.75209909
O        2.25912000       4.66965000       5.96852000       0.58980359       2.60508513       0.11425610
O        0.63423000       3.32761000       3.90016000       0.23799583      -0.13068600      -0.24089365
O        2.34566000       0.90639000       4.36224000      -0.05762507       2.02227257      -0.65063897
Zn       1.21952000       1.06269000       7.54349000       0.34619295       0.61424359       0.21921983
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.88491448 magmom=18.0015108 free_energy=-83.88841992 stress="0.0012331955692958768 -0.0016828004572016285 0.00608314483151894 -0.0016828004572016285 0.018853440586916848 -0.026019773549800135 0.00608314483151894 -0.026019773549800135 0.009998437102397145" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.08042000       4.10397000       2.03390000       0.64541805       1.11648980       0.21613241
Cr       0.74135000       0.03246000       5.17355000       0.46064090      -2.44168066       0.93381673
Cr       0.62240000       1.50201000       2.87710000       1.31629494       1.23864760      -0.22022157
Cr       2.17637000       2.94692000       5.29442000       0.75598527       0.32962123      -0.54315447
Cr       0.23809000       0.24133000       0.08561000      -0.78321944      -0.87906201      -0.82815495
O        2.34371000       2.42179000       1.72805000      -1.20928715       0.04623817      -0.15707669
O        1.47856000       4.77414000       0.05789000       0.31784119      -0.22300881      -0.29790192
O        0.56760000      -0.08440000       1.96412000      -0.36794618      -0.88588226      -0.10338977
O        2.35582000      -1.23338000       5.85989000      -0.01943773       0.16217953       0.60314440
O        0.78840000       3.19757000       3.98146000      -0.72867056       0.50665816      -0.32726039
O        2.26528000       0.90850000       4.13984000      -0.60383249       0.93206540       0.85296509
Zn       1.33468000       1.12015000       7.56710000       0.21621321       0.09773385      -0.12889887
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.241117 magmom=17.9957796 free_energy=-83.24514123 stress="-0.01877933938704993 -0.005761987430193813 0.024672647351614632 -0.005761987430193813 0.0032606621281188533 -0.014502127879258591 0.024672647351614632 -0.014502127879258591 -0.011138563968739693" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.04133000       4.07747000       2.05973000       0.19923202       1.76582706       0.13018676
Cr       0.62511000      -0.03394000       5.16190000       2.83195312       1.04448039      -0.77582214
Cr       0.63582000       1.47344000       2.88365000       0.54382928       1.33711099      -0.91034178
Cr       2.29362000       2.93990000       5.33371000      -0.19950973       0.52459433      -1.12816377
Cr       0.19462000       0.21226000       0.01823000      -0.93587454      -0.19020323      -1.25842944
O        2.24675000       2.48624000       1.86118000      -0.53240126      -0.61377822      -0.79604744
O        1.41558000       4.73703000       0.08513000       0.64889084      -0.00017548      -0.92552846
O        0.49590000      -0.07985000       1.80290000      -0.18369910      -0.34925191       2.50040623
O        2.33994000      -1.02449000       5.86716000      -2.21361152      -3.47100226       1.43814837
O        0.83076000       3.13943000       4.01088000      -0.67140515       1.30974480       0.36437249
O        2.15469000       1.03780000       4.12643000       0.45113618      -0.87904838       1.43936366
Zn       1.46611000       1.16911000       7.56746000       0.06145987      -0.47829809      -0.07814447
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.87243847 magmom=18.0008593 free_energy=-83.87597036 stress="-0.0010853983745760074 0.002437755956050461 0.026619037243662172 0.002437755956050461 0.0007253970348285836 -0.018603110014873088 0.026619037243662172 -0.018603110014873088 0.006078322766398465" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.00980000       4.16322000       2.09353000       0.37740445       1.72475294       0.01930507
Cr       0.60538000      -0.10733000       5.16255000       0.01485641      -0.91275661       0.90131768
Cr       0.68825000       1.52148000       2.83513000      -1.07232160      -0.03364984       1.11516381
Cr       2.41256000       2.97234000       5.29484000      -2.51601521      -0.70349557       0.04650180
Cr      -0.12695000      -1.52959000       7.75739000      -0.41326686      -0.39846772       2.49382815
O        2.00328000       2.51710000       1.92129000       1.68106303      -1.09667586      -0.98976226
O        1.47548000       4.79810000       0.04037000       0.37331912      -0.37912844      -0.03989048
O        0.36878000      -0.14616000       1.97663000      -0.69357708       0.99580779      -0.22791476
O        2.00116000       4.78839000       6.01208000       0.94500061       0.42673723      -1.61336669
O        0.74360000       3.30658000       4.07447000       1.11778228       0.34253280      -1.30276030
O        2.11849000       1.00783000       4.38875000       0.27340232       0.38739170      -0.59963509
Zn       1.62321000       1.18527000       7.54317000      -0.08764746      -0.35304843       0.19721307
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.85255947 magmom=17.9999419 free_energy=-83.85574563 stress="-0.0033927927105101346 -0.013363128360535869 0.020659092100265907 -0.013363128360535869 -0.01305371987612516 -0.026799696545665636 0.020659092100265907 -0.026799696545665636 0.007252635295725319" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.00740000       4.32347000       2.12043000       1.38814634      -0.45573545      -0.31853834
Cr       0.59944000      -0.19648000       5.21539000       0.24520446      -0.62938547       0.60514103
Cr       0.68711000       1.55951000       2.82582000      -1.24563164       0.23150097       1.14350616
Cr       2.39800000       2.96961000       5.22492000      -1.18051936      -2.02411130      -1.22443290
Cr       2.77047000      -1.62780000       7.76624000       0.85272546       1.31035589       1.52934871
O        1.98502000       2.46467000       1.84311000       1.26455371       0.38203474      -0.60054784
O        1.53373000       4.85776000       0.07279000      -1.38256050      -1.72600552       0.62071379
O        0.18534000      -0.10307000       2.09839000      -0.56634055       0.52568414      -0.73802835
O        1.99827000       4.62270000       5.92112000       0.89161911       2.51361305       0.26299493
O        0.79163000       3.48236000       3.97785000       0.04080165      -0.86197283      -0.34107548
O        2.14246000       0.97877000       4.57712000      -0.08632679       0.92839800      -1.36022812
Zn       1.75297000       1.17109000       7.51694000      -0.22167187      -0.19437623       0.42114640
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.27221077 magmom=17.9987881 free_energy=-84.27497564 stress="-0.0038549281020690824 -0.019584826268612097 0.01888364392990149 -0.019584826268612097 0.010029921696133641 -0.022501055690101853 0.01888364392990149 -0.022501055690101853 -0.0005174069258269881" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.06876000       4.44116000       2.13110000       0.94643266      -0.94036416       0.29848130
Cr       0.61492000      -0.25862000       5.29331000       2.87743183       2.88970891      -1.20100652
Cr       0.62773000       1.60213000       2.84711000      -0.19408644       0.58557321      -0.44634296
Cr       2.30660000       2.89863000       5.10891000      -0.21381481       0.89441266       0.25835311
Cr       2.59935000       4.42300000       7.85820000      -0.19382841       0.57745415       0.51946980
O        2.12147000       2.48751000       1.75821000      -0.14532723      -0.05803462       0.40989884
O        1.37428000       4.76572000       0.24217000      -0.06759081       0.04989276      -1.46981611
O        0.02609000      -0.06059000       2.04535000       0.12022287       0.08800707      -0.07228363
O        2.19096000       4.77617000       5.85014000      -2.07539059      -2.92879918       1.55679795
O        0.84784000       3.45907000       3.84444000      -0.70240148      -0.90221038       0.94101641
O        2.17208000       1.03164000       4.52410000      -0.02854758      -0.32109426      -1.39857132
Zn       1.84070000       1.14024000       7.50399000      -0.32310001       0.06545384       0.60400313
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.64230009 magmom=18.006924 free_energy=-84.64576481 stress="0.004621924221002839 0.00838127352232551 0.00485803024395249 0.00838127352232551 0.027290222852064727 -0.037707232327378624 0.00485803024395249 -0.037707232327378624 -0.0373290978931753" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.16688000       4.49372000       2.15243000       0.30896156      -1.08347680       0.70483421
Cr       0.73103000      -0.19106000       5.33353000       0.12953674      -0.13522108      -0.25726347
Cr       0.56303000       1.66727000       2.81796000       0.56401435      -1.40225808      -0.70370091
Cr       2.21441000       2.87304000       5.01743000       0.45614524      -0.11312140       1.60594781
Cr       2.84691000      -0.00830000       0.09572000      -0.58296184      -0.02327400      -1.25501505
O        2.17896000       2.53156000       1.81277000      -1.01823187       0.37652719      -0.60256751
O        1.19677000       4.74602000       0.23868000       0.74408435      -0.05865551      -1.37529500
O       -0.01737000      -0.08814000       1.98269000       0.45634553       0.41368998       1.38063774
O        2.18594000       4.59495000       5.95725000       0.10159240       0.88891805      -0.40349612
O        0.76842000       3.30321000       3.85659000      -0.65445419       1.20235437       0.07841458
O        2.21697000       1.01655000       4.27450000      -0.22094398      -0.42351000       0.11426709
Zn       1.89800000       1.10582000       7.50914000      -0.28408828       0.35802728       0.71323664
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.35544956 magmom=18.002773 free_energy=-84.35968886 stress="-0.0033326009821151425 0.002272077056137755 0.021086726876048546 0.002272077056137755 0.03346658183866566 -0.03734288554287211 0.021086726876048546 -0.03734288554287211 -0.009247803861101005" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.27356000       4.49393000       2.18968000      -0.18223029      -0.39491864       0.08345428
Cr       0.86644000      -0.11686000       5.36929000      -0.50375702      -1.18046068      -0.43629443
Cr       0.51793000       1.67017000       2.73371000       0.22662276      -0.50610105       0.50436436
Cr       2.14078000       2.85330000       5.01817000      -0.25128451      -0.66077343       0.91389277
Cr       2.64024000       6.05958000       0.11806000       0.50479594       0.07156497      -0.87677359
O        2.04796000       2.65500000       1.83104000       0.13422346      -0.83750706      -0.96594873
O        1.17354000       4.79088000       0.10693000       0.22452219      -0.77357191       0.13508177
O        0.06366000      -0.15059000       2.07637000      -0.08034594       0.53933670      -0.62189266
O        2.18623000       4.52646000       5.98708000       0.33206005       1.92738883      -0.49255748
O        0.60419000       3.32543000       3.89282000       0.66851695       0.59566866      -0.40863572
O        2.21734000       0.95430000       4.09485000      -0.79152568       0.61716338       1.46841437
Zn       1.93860000       1.07613000       7.53238000      -0.28159792       0.60221022       0.69689505
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.77710734 magmom=18.0034774 free_energy=-83.78177474 stress="-0.015268391057775697 0.0035476640441562987 0.020535408133450152 0.0035476640441562987 0.001300462659952952 -0.030249829245292657 0.020535408133450152 -0.030249829245292657 0.013029142723089224" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.38978000       4.47924000       2.22526000      -0.46426200       0.30768010       0.36748599
Cr       1.01348000      -0.09573000       5.41818000      -1.93429385      -0.19516754      -0.62930532
Cr       0.46658000       1.63337000       2.64825000      -0.69118480       0.39221491       1.81019332
Cr       2.04083000       2.81141000       5.08237000       0.33443674       1.49818900      -0.04153772
Cr       2.54983000       6.03177000       0.05068000       2.53369508       1.32957208      -0.50698739
O        1.84693000       2.69888000       1.71533000       1.37682212      -2.25546720      -0.33613854
O        1.21423000       4.79201000       0.08321000      -1.06709623      -1.44405107      -0.37001528
O        0.15619000      -0.24207000       2.06362000      -1.04877116       1.34371081      -0.37993607
O        2.27741000       4.77476000       5.90711000       0.72011038      -1.42026978       0.60102893
O        0.54600000       3.46243000       3.88164000       0.24358739      -0.78495348      -0.14373743
O        2.04308000       1.04616000       4.17947000       0.31863768       0.45412187      -0.62751315
Zn       1.97262000       1.05031000       7.57452000      -0.32168137       0.77442030       0.25646266
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.3182636 magmom=17.9988606 free_energy=-83.32542939 stress="-0.011091197798858808 0.009242355473022766 0.01633620859286477 0.009242355473022766 -0.0014941098621228863 -0.024711863402569506 0.01633620859286477 -0.024711863402569506 -0.004376540600435655" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.50230000       4.47287000       2.26749000      -1.27559662      -0.15906780       0.02445957
Cr       1.13150000      -0.08579000       5.48841000      -1.09433989       0.70200469      -0.75383406
Cr       0.35650000       1.60708000       2.63122000      -0.72873298       0.36357657       2.26865414
Cr       1.92942000       2.84788000       5.15167000       0.76942711       2.13785569       0.10184882
Cr       2.36955000       4.38251000       7.75979000       1.23684625      -0.36396646       1.32055266
O        1.80018000       2.44660000       1.63608000       1.02040694      -0.16342919       0.43688385
O        1.15032000       4.70367000       0.09244000       0.41351736      -0.21836205      -1.05356866
O        0.07212000      -0.23647000       1.95872000       0.13896137       0.69081967       0.31795257
O        2.59750000      -1.21732000       5.86436000      -0.41293700      -2.33707330       0.13926642
O        0.58256000       3.48313000       3.84177000      -0.40762664      -0.17231692      -0.80760497
O        1.75964000       1.23868000       4.22498000       0.58133515      -1.64042680      -1.84996087
Zn       1.99773000       1.03494000       7.61440000      -0.24126106       1.16038590      -0.14464946
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-82.8122974 magmom=18.0022326 free_energy=-82.8234739 stress="-0.015643100070631116 0.0196045302260848 -0.023888886845002705 0.0196045302260848 0.013760629860515313 -0.01990650712658308 -0.023888886845002705 -0.01990650712658308 -0.02128245321853095" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.55651000       4.47277000       2.28027000      -0.86665788       0.13631792       0.22459505
Cr       1.22331000      -0.04691000       5.60020000      -0.16941882      -0.49016771      -1.03647046
Cr       0.20784000       1.58916000       2.72371000       0.85207411      -0.52727390       1.84642892
Cr       1.85361000       2.96081000       5.18043000      -0.04506805      -1.33428432      -1.77903305
Cr       2.48796000       4.37989000       7.62831000       0.59095976      -0.50966768       3.14998917
O        1.85824000       2.22941000       1.72808000      -1.90371292       1.99349720      -2.69627162
O        1.17658000       4.72319000       0.03000000       0.65996854      -0.35604562      -0.72597393
O        2.94890000      -0.20162000       1.93293000       0.97245282      -0.32393369      -0.53251380
O        2.62823000       4.64542000       5.77527000      -0.98389030       0.88820682      -0.47731025
O        0.58178000       3.46484000       3.70422000      -1.00743976       0.31631655      -0.81669305
O        1.50425000       1.19231000       4.05079000       1.96369815      -0.75268291       1.66921167
Zn       2.00828000       1.04125000       7.62064000      -0.06296566       0.95971734       1.17404135
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.45171773 magmom=18.0024321 free_energy=-83.46141425 stress="-0.00798283075283781 -0.0019062568572964162 0.0007812509518301418 -0.0019062568572964162 0.017000002450666147 -0.03263361045918465 0.0007812509518301418 -0.03263361045918465 -0.010636014062851067" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.54554000       4.47836000       2.25587000      -0.54604863      -0.22444819      -0.16944531
Cr       1.29263000      -0.04884000       5.67834000      -1.01372761      -0.92286171      -0.39317026
Cr       0.09684000       1.54840000       2.85967000       0.17864764       0.46864158      -1.45744863
Cr       1.79453000       2.98548000       5.09087000      -0.30172370      -1.18876883      -1.06333613
Cr       2.63316000       4.35406000       7.62288000       0.44404923       0.63809412       1.66593849
O        1.69881000       2.37080000       1.66646000       0.18621968      -0.22406982      -0.10906139
O        1.13999000       3.14943000       7.78748000       0.16046121      -1.09469200      -0.42342652
O       -0.05239000      -0.23824000       1.92632000       1.14443215       0.36275402      -0.49693632
O        2.56518000       4.64691000       5.68165000       0.01785927       0.51190108       0.68720656
O        0.46761000       3.48867000       3.51627000      -1.14308379      -0.59001504       0.91524389
O        1.53924000       1.02305000       4.13163000       0.77006505       1.42815493      -0.50202701
Zn       2.01015000       1.05943000       7.63591000       0.10284949       0.83530986       1.34646261
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.41631692 magmom=18.0003755 free_energy=-83.42335239 stress="-0.027358138672697326 0.015406530053893046 0.016353174369076403 0.015406530053893046 -0.000902578243388633 -0.03977148343868781 0.016353174369076403 -0.03977148343868781 -0.01761043853948615" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.49413000       4.46135000       2.19492000      -0.23589809       0.29174051       0.92018645
Cr       1.29758000      -0.10639000       5.72105000      -2.35341006       1.40871635      -0.56864023
Cr       0.01373000       1.52676000       2.89117000       1.56864176       0.85243994      -2.35031459
Cr       1.73386000       2.94554000       4.93356000       0.48837287       1.01527917       1.02696695
Cr      -0.22305000       4.36423000       7.68496000       0.27080159       0.67767808       0.90706811
O        1.57434000       2.55959000       1.71741000       0.66695084      -1.95224543      -0.48619301
O        1.32857000       3.16502000       7.69000000      -0.32517361      -1.16445529      -0.40440421
O        0.11423000      -0.28354000       1.90987000      -0.11810588       0.61076728      -0.19550590
O        2.52153000       4.77439000       5.74250000       1.56260666      -2.45948561      -0.00879145
O        0.24719000       3.45490000       3.53838000      -0.45542301      -0.12323282       0.60901323
O        1.66925000       1.09099000       4.19396000      -1.05211492       0.21899072      -0.44016717
Zn       2.01255000       1.08111000       7.68095000      -0.01724816       0.62380711       0.99078181
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.38373494 magmom=17.9998791 free_energy=-83.38677356 stress="-0.03372710458914219 0.004379190021195446 0.016114417308816097 0.004379190021195446 -0.01108731563011458 -0.022548545685282292 0.016114417308816097 -0.022548545685282292 -0.04339101201919124" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.43088000       4.44480000       2.13878000       0.21721003       0.35912775       0.58709108
Cr       1.21285000      -0.13126000       5.74553000       0.47167526       0.49155992      -0.99603648
Cr       0.01334000       1.54513000       2.79088000       1.08200379       0.28533103       0.05940184
Cr       1.70023000       2.95350000       4.83389000      -1.63107181       1.31123274       3.41528388
Cr      -0.07287000       4.41801000       7.75229000      -0.62564519      -0.85575744       0.46410689
O        1.57931000       2.51510000       1.82554000       0.25694778      -1.43835126      -1.14445435
O        1.44370000       3.10230000       7.62727000       0.08281225      -0.27428430       0.29605683
O        0.23190000      -0.27560000       1.91194000      -1.07507136       1.20657872      -0.01130015
O        2.68190000       4.66423000       5.83555000      -0.83220640      -0.22417629      -0.41626234
O        0.04026000       3.37023000       3.75466000       2.59533245       0.32221478      -2.10183736
O        1.58088000       1.19539000       4.14288000      -0.49748428      -1.54704229      -0.46552655
Zn       2.01268000       1.09675000       7.73678000      -0.04450252       0.36356665       0.31347671
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.25506668 magmom=18.0035213 free_energy=-83.25970769 stress="-0.030492597186698382 0.011924929849781517 -0.017203646958870916 0.011924929849781517 0.00930163907432296 -0.010163532951734855 -0.017203646958870916 -0.010163532951734855 -0.04360135399748807" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.37889000       4.45012000       2.09089000      -0.29985031      -0.19587392       0.83155776
Cr       1.15023000      -0.13785000       5.73471000       0.99738291       1.06188879      -1.16379781
Cr       0.08450000       1.57513000       2.68129000      -0.11932416      -0.98105473       2.76330243
Cr       1.61440000       3.01196000       4.91313000       1.06097226      -0.90324167       0.58926286
Cr       0.14514000      -1.64972000       7.79670000      -1.02563583      -0.68229996       0.26120943
O        1.60657000       2.33020000       1.80016000       0.10707357       1.41880574      -2.11661448
O        1.55136000       3.13155000       7.69908000      -0.11328406      -0.50332571       0.44750145
O        0.17527000      -0.17183000       1.89577000      -0.02908023      -0.70025824      -0.28758814
O        2.74760000       4.59887000       5.89523000      -1.02048709      -0.37913072      -0.88238617
O        0.17885000       3.30101000       3.69726000      -0.76512492       1.08255042      -0.81459704
O        1.36871000       1.04597000       4.07698000       1.23848583       0.65868385       0.78212558
Zn       2.00849000       1.09404000       7.78045000      -0.03112797       0.12325616      -0.40997587
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-82.65344538 magmom=18.0079343 free_energy=-82.65717097 stress="-0.015321566156509479 -0.0005100866841958602 0.004641227448623622 -0.0005100866841958602 0.0031342734033233998 -0.007218061142488493 0.004641227448623622 -0.007218061142488493 -0.07333617835549933" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.30078000       4.45299000       2.06604000       0.54607109      -0.76951905       0.79060198
Cr       1.13102000      -0.10212000       5.65534000      -0.08999708      -1.01368867       1.20710290
Cr       0.18575000       1.55602000       2.68643000      -0.73228466       0.37582755       0.66800513
Cr       1.52766000       3.04570000       5.07987000      -0.07322665      -1.07546060      -0.93889609
Cr       0.10269000       4.42138000       7.81461000      -1.00658519       0.45711792      -0.74917427
O        1.64451000       2.32334000       1.57812000       0.09805962      -0.49445734       1.65862201
O        1.83683000       4.88114000       0.09274000      -0.76884136      -1.44294470      -1.19083921
O        0.08792000      -0.17936000       1.83720000       0.59972006       0.41774803       1.27397085
O        2.67847000       4.56432000       5.84940000       0.27975985       0.32889292      -0.09058409
O        0.37222000       3.39412000       3.43769000      -0.59383864       0.25616144       1.30861362
O        1.30275000       0.91532000       4.17931000       1.15981107       2.39508988      -1.67709855
Zn       2.00372000       1.06458000       7.76900000       0.58135188       0.56523262      -2.26032428
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-82.3990762 magmom=18.0003022 free_energy=-82.40848232 stress="-0.031634604126661345 0.004197237690712408 -0.002464227550660812 0.004197237690712408 -0.006154044130962768 -0.006412896397695332 -0.002464227550660812 -0.006412896397695332 -0.04591033614213628" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.23830000       4.42767000       2.06581000       3.11700462      -0.00927185      -0.01949436
Cr       1.12231000      -0.10137000       5.58548000       0.02755302       0.34048399      -0.64300794
Cr       0.27619000       1.54901000       2.74356000      -1.48265680       1.52038330       0.60733460
Cr       1.42814000       3.02962000       5.23779000       0.24813108      -1.01547543      -1.56807614
Cr       0.08608000       4.41535000       7.77430000      -1.47724624       0.35579160       0.65118467
O        1.74708000       2.29660000       1.69815000       0.61049112       0.13390134      -1.50806902
O        1.73951000       4.83285000       0.25300000       0.12038919      -0.87298984      -2.28942039
O        0.13485000      -0.21445000       2.01768000      -0.60214548       0.54064145      -0.54783460
O        2.61658000       4.58905000       5.78380000      -0.17551351      -0.46904012       0.72661419
O        0.47496000       3.57865000       3.38029000      -1.92047827      -1.61278173       3.02690096
O        1.45251000       1.16657000       4.16919000       1.60336115       0.52425649       0.75289527
Zn       2.02134000       1.02154000       7.60561000      -0.06888988       0.56410079       0.81097276
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-82.60461811 magmom=17.9995704 free_energy=-82.61849604 stress="-0.013373124312163226 0.013214735713362371 -0.022110710492274838 0.013214735713362371 -0.0024961972719356263 -0.026044461726800403 -0.022110710492274838 -0.026044461726800403 0.004427009156118127" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.27904000       4.38597000       2.08518000       0.77550578      -0.84653709       1.26391362
Cr       1.12690000      -0.12267000       5.53113000      -0.10920514       0.44088989      -2.24640152
Cr       0.31646000       1.62162000       2.81698000       0.40850779       1.48290187       1.81296625
Cr       1.32565000       2.96629000       5.29921000      -0.13180099       1.19317309      -0.14907156
Cr      -0.02396000       4.42247000       7.73788000      -1.20877505       0.02064758       2.06854171
O        1.89758000       2.29354000       1.79638000      -0.87039500       1.02298809      -2.31176394
O        1.62058000       4.75123000       0.08785000       0.64924980      -0.24273285      -0.90010356
O        0.21812000      -0.15482000       2.17400000      -0.31063783      -0.53962587      -1.56674568
O        2.59735000       4.64996000       5.81563000      -0.04057681      -0.37021680       0.63432118
O        0.41409000       3.56175000       3.72339000       0.11909118      -0.05120011      -1.24764624
O        1.75357000       1.48981000       4.22835000       0.56999972      -3.19228448       0.32707355
Zn       2.04011000       0.97486000       7.42709000       0.14903654       1.08199667       2.31491620
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.55224434 magmom=18.0008187 free_energy=-83.56048906 stress="0.0032912713814079895 -0.005371496736547562 -0.010027769692443636 -0.005371496736547562 0.010442098219886845 -0.016580380243431402 -0.010027769692443636 -0.016580380243431402 0.0065862499570933705" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.33419000       4.33280000       2.14763000       0.53479314       0.98535711      -0.41061800
Cr       1.14401000      -0.12832000       5.45882000      -0.75616770      -0.47492209      -1.72191258
Cr       0.34892000       1.72548000       2.90698000       0.06454107      -0.93056859      -1.05467769
Cr       1.26810000       2.94956000       5.30999000       0.43633730       0.39895052       1.44043246
Cr      -0.15587000       4.42553000       7.76928000       0.01161346      -0.22491156       2.65567390
O        1.89457000       2.44222000       1.70761000       0.14804198      -0.48162607      -0.07547020
O        1.39200000       3.12726000       7.78619000      -0.07343272      -0.52154297      -0.45850946
O        0.27105000      -0.16897000       2.06220000      -0.37095743       0.49884882      -0.67593501
O        2.58115000       4.65971000       5.88020000       0.31972531      -0.13367220      -0.54034897
O        0.45044000       3.52679000       3.74599000      -0.23925213       0.07123831      -1.31572986
O        1.91899000       1.30938000       4.32749000      -0.12370957      -0.40296332      -0.30058027
Zn       2.05457000       0.95775000       7.37255000       0.04846731       1.21581204       2.45767569
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.41951086 magmom=17.9984152 free_energy=-83.42380177 stress="-0.006979459545737494 -0.02454092512619942 0.0165804273668253 -0.02454092512619942 -0.014625549047332598 -0.008511824135338176 0.0165804273668253 -0.008511824135338176 -0.010909864426352762" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.39978000       4.35142000       2.17025000       0.98997200       2.12036764      -1.41471146
Cr       1.14319000      -0.16735000       5.37510000      -0.99109764      -1.41053894      -0.00970121
Cr       0.37474000       1.75477000       2.91286000      -0.16026515      -1.81500052      -1.82617348
Cr       1.24635000       2.95881000       5.37095000      -0.15807497       0.56858774       0.16426617
Cr       0.04645000      -0.00434000       0.02740000       0.99706085       0.42607353      -1.22491765
O        1.88572000       2.54987000       1.73105000       0.77556270      -1.89592550      -0.53264876
O        1.34771000       3.19234000       7.64463000      -0.83126351      -1.35513277      -0.35988298
O        0.28689000      -0.19133000       1.85975000      -0.44099745       0.67210809       1.93821670
O        2.60218000       4.61892000       5.83227000       0.11959584       0.05169463       0.23288425
O        0.53651000       3.50622000       3.57441000      -0.65726476      -0.03440216       2.55231490
O        1.94358000       1.12672000       4.29159000       0.56860776       1.95740766      -1.10381552
Zn       2.06592000       0.97071000       7.41599000      -0.21183567       0.71476060       1.58416906
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.75348182 magmom=18.0010011 free_energy=-83.7594132 stress="-0.00875225277784805 0.005042966059488265 0.0027771689289650633 0.005042966059488265 0.027675971365665807 -0.0012707348700316274 0.0027771689289650633 -0.0012707348700316274 0.012138748985295392" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.51701000       4.47141000       2.13108000       0.02136375      -0.87527928       1.20493776
Cr       1.12011000      -0.27232000       5.29820000       0.57114934       1.25529617      -1.17206389
Cr       0.39722000       1.68147000       2.80516000       0.72167021       0.66728350       0.84122695
Cr       1.22235000       2.99625000       5.46722000      -0.33749817      -0.16357407      -1.31866247
Cr       2.97950000       0.00562000       0.07804000       0.24580184       0.12702045      -2.06942990
O        1.98071000       2.45589000       1.76260000      -0.21285759       0.38448141      -1.92185368
O        1.16765000       3.14809000       7.48113000       0.45986438      -0.70416983       1.36735028
O        0.22982000      -0.19255000       1.96748000      -0.16866331      -0.05767873       0.18158621
O        2.63865000       4.56017000       5.77056000      -0.63377087       0.14449871       1.30493564
O        0.62708000       3.51080000       3.67316000      -0.04992421       0.04684283      -0.68965242
O        1.92174000       1.23077000       4.04894000      -0.21488915      -1.03001090       1.68698283
Zn       2.06544000       1.00128000       7.53334000      -0.40224622       0.20528974       0.58464269
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.09676402 magmom=18.0084621 free_energy=-83.10393589 stress="-0.011482182489227846 0.007914492250965695 -0.004245681519558971 0.007914492250965695 0.020832230833161335 0.002458522830044282 -0.004245681519558971 0.002458522830044282 -0.007860759236214166" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.64915000       4.56509000       2.16108000      -1.61464821      -2.24955403       1.67365502
Cr       1.12963000      -0.33143000       5.16856000      -0.16467992       1.09547900      -0.34745535
Cr       0.44874000       1.62816000       2.72239000      -0.32508025       1.71015099       1.28386327
Cr       1.17526000       3.03269000       5.50568000      -0.20812304      -1.04859654      -0.85126789
Cr       2.90750000       0.01547000       0.00919000       0.31086506       0.00422490      -0.04095972
O        2.05025000       2.42595000       1.59078000      -0.58764851      -0.03445879       1.69549836
O        1.02608000       3.04084000       7.49957000       0.56801231      -0.62327805       1.35175244
O        0.15105000      -0.25958000       2.15594000       1.45942403       0.76878138      -1.85752792
O        2.58423000       4.51700000       5.88558000       0.09626668       0.73921258      -0.34042663
O        0.77485000       3.53699000       3.69090000      -0.39557211       0.38630789      -1.48291224
O        1.83007000       1.22846000       3.98948000       1.05034006      -1.13104174       1.47453235
Zn       2.04303000       1.03405000       7.67605000      -0.18915610       0.38277243      -2.55875168
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-82.89559174 magmom=18.0384593 free_energy=-82.90424571 stress="-0.015195045043063958 -0.012652600778731824 0.034285858017683045 -0.012652600778731824 0.0019617934434909964 0.017907149166659468 0.034285858017683045 0.017907149166659468 -0.03575285226755944" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.72019000       4.54794000       2.29824000       0.87658817       0.77348732      -2.08182646
Cr       1.15183000      -0.31916000       5.02244000      -2.00705673      -2.28234869       2.57095954
Cr       0.49934000       1.65807000       2.72879000      -0.40180133      -0.04162844       1.24726262
Cr       1.10396000       3.01739000       5.46924000      -0.07256306      -0.83699339       0.23599353
Cr       2.53709000       4.42255000       7.79316000       0.48802318      -0.12192814       1.79257073
O        2.00663000       2.45414000       1.77084000       0.62500834      -0.10389880      -0.93826772
O        1.00417000       2.95806000       7.73605000       0.67216696      -0.23622988      -1.11917499
O        0.27013000      -0.26646000       1.97803000       0.27216726       1.16528059      -0.17377995
O        2.50617000       4.53932000       5.91475000       0.33470674       0.33306183      -2.11881849
O        0.90687000       3.61569000       3.55387000      -2.54484485      -1.66644921       3.04429264
O        1.83261000       1.06056000       4.15079000       2.12072998       3.01847689      -1.77504686
Zn       2.00286000       1.07141000       7.69505000      -0.36312465      -0.00083007      -0.68416459
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.23418131 magmom=18.0586268 free_energy=-83.24011932 stress="-0.004299002045455387 0.005056107931443361 0.01661935634580944 0.005056107931443361 0.037078701211066885 -0.012680608283907872 0.01661935634580944 -0.012680608283907872 -0.01999763834651506" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.80007000       4.52416000       2.38187000       0.15121995       0.36376081      -0.01621499
Cr       1.11168000      -0.35204000       4.97766000      -0.80838530       0.75163328       0.53097158
Cr       0.53312000       1.69352000       2.81317000       0.18345057       0.01370752       0.56779670
Cr       1.02316000       2.95132000       5.43476000       0.36850624      -0.92061468       1.82234179
Cr       2.51725000       4.37178000       7.78560000       1.02142504       0.49575732      -0.71836682
O        2.06087000       2.51018000       1.96199000       0.31720549       0.34634872      -2.80711834
O        1.12584000       2.97601000       7.81202000       0.06306998      -0.28543291      -1.73133395
O        0.44163000      -0.10814000       1.74913000      -0.45469721       0.08822740       2.04947295
O        2.47718000       4.55348000       5.66511000       0.14288622      -0.11918898       1.64127522
O        0.69903000       3.56650000       3.75699000      -0.76472621       0.52492516      -2.58913027
O        2.06352000       1.20217000       4.14107000       0.12459830      -0.78472890       0.76851307
Zn       1.94088000       1.09825000       7.63489000      -0.34455306      -0.47439474       0.48179305
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.71034694 magmom=18.0197808 free_energy=-83.71601756 stress="0.025783468815924443 -0.015721245337747474 0.02153309874336671 -0.015721245337747474 0.04160211873939236 -0.03811225828492629 0.02153309874336671 -0.03811225828492629 0.01677924195184961" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.88174000       4.51636000       2.43465000      -0.30757869       1.05865644       0.66499052
Cr       1.04525000      -0.35441000       5.00145000      -0.32739217       0.78613979       0.50960966
Cr       0.57157000       1.73012000       2.89653000       0.49199974       1.08826470      -2.56289703
Cr       0.96790000       2.86574000       5.46925000      -0.15448089       0.60117196       0.04380931
Cr       2.57193000       4.35249000       7.76712000       1.73000483       1.63592218       0.05473684
O        2.16307000       2.63515000       1.75759000      -0.31890322      -1.41361701      -0.47583946
O        1.25964000       3.03613000       7.57535000      -1.27532864      -0.91575458      -0.52602033
O        0.47245000       0.00449000       1.86432000      -0.15649271      -1.69294517       0.33534947
O        2.44327000       4.52577000       5.67821000       0.18620139       0.23126044       1.13935523
O        0.42456000       3.56070000       3.66351000       1.47388006       0.53531534      -0.77771409
O        2.22938000       1.25306000       4.20242000      -1.13060926      -1.22575667       1.06542194
Zn       1.86824000       1.08353000       7.57939000      -0.21130044      -0.68865742       0.52919792
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.76766344 magmom=18.0002037 free_energy=-83.77479301 stress="0.022615528575062827 -0.025794035715840602 0.01786989887276228 -0.025794035715840602 0.0504544782956803 -0.016946018714493027 0.01786989887276228 -0.016946018714493027 -0.012023897072209733" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.94409000       4.53041000       2.51003000      -0.08916176       1.52271801      -0.57351242
Cr       0.98401000      -0.31671000       5.07676000      -0.45579029       0.13408136       0.69667087
Cr       0.61443000       1.79735000       2.84198000      -0.34094434      -1.03765746      -1.80810678
Cr       0.92021000       2.81062000       5.50994000      -0.54236848       0.66027345      -2.05670263
Cr      -0.30813000       4.40132000       7.76043000       0.21901590       0.16849115       0.99737661
O        2.16420000       2.62082000       1.59514000      -0.39808562      -1.11730952       1.08234036
O        1.19751000       3.08235000       7.31574000       0.07245694      -0.60350454       2.87598815
O        0.44071000      -0.17589000       2.02386000       0.48902761       0.10278748      -0.90076335
O        2.44389000       4.55225000       5.83643000       0.57166197       0.44384766      -1.59360345
O        0.46224000       3.66735000       3.39255000       0.58455712      -0.92983212       2.18255111
O        2.16682000       1.14053000       4.34763000       0.25562474       0.91361679      -0.80291337
Zn       1.79355000       1.02522000       7.53219000      -0.36599379      -0.25751225      -0.09932509
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.11412503 magmom=18.0017957 free_energy=-84.12032254 stress="-0.007805772995086761 -0.03762405093634481 0.04250061042333742 -0.03762405093634481 0.04134204197595042 -0.001374204767075328 0.04250061042333742 -0.001374204767075328 0.01718967484761341" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.99694000       4.59038000       2.56026000       0.03039560      -0.01406535       0.01872799
Cr       0.93583000      -0.26577000       5.18627000       1.08078031       1.30166081      -0.82522487
Cr       0.62596000       1.81077000       2.69874000      -0.77219394      -1.42850742       1.33157200
Cr       0.86971000       2.78569000       5.47501000      -0.25685293       1.27911121      -0.99690271
Cr      -0.07845000      -1.64485000       7.79546000      -1.13840147      -0.08772143       0.30102767
O        2.09163000       2.46511000       1.68968000       0.55957715      -0.03807492      -1.43677107
O        1.12196000       3.12672000       7.45190000       1.39053806      -1.27544268      -0.04784892
O        0.48637000      -0.34592000       1.95725000       0.90026715       2.09375782      -0.88100835
O        2.52889000       4.64895000       5.74995000      -1.03789194      -1.51512636       0.85792369
O        0.60305000       3.65068000       3.47287000      -0.74534001      -1.42873087       1.28177460
O        2.07493000       1.17953000       4.33718000       0.27801397       0.79012287      -0.47667175
Zn       1.71409000       0.95319000       7.48291000      -0.28889196       0.32301633       0.87340171
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.2273973 magmom=18.0046876 free_energy=-84.2288868 stress="0.02210610365311355 -0.011778089753037046 0.016966548598385343 -0.011778089753037046 0.060615192781622196 -0.00842106033432391 0.016966548598385343 -0.00842106033432391 0.004879691507479523" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.04823000       4.64330000       2.60766000       0.20188672      -0.56810161       0.31443998
Cr       0.94896000      -0.16892000       5.26366000       0.31992326      -0.09511725      -0.93618637
Cr       0.59798000       1.74862000       2.63251000       0.06650091      -0.85181276       2.13871214
Cr       0.82748000       2.80983000       5.40964000       0.33058503       0.82775166       1.07546935
Cr      -0.01597000      -1.64401000       7.82765000      -1.02358179      -1.04004064      -1.62848368
O        2.10510000       2.34437000       1.62890000       0.00746730       0.47459536      -1.55360358
O        1.24273000       3.08428000       7.56520000       0.66496145      -0.55619015      -0.82691996
O        0.62189000      -0.23013000       1.80232000      -0.27002749       0.41971555       2.14067719
O        2.50516000       4.60464000       5.74423000       0.04467853      -0.05194893       0.72086098
O        0.63700000       3.47311000       3.66786000      -0.47902298       1.37410815      -2.91430351
O        1.96281000       1.32474000       4.24708000       0.20581408      -0.83787028       0.19211784
Zn       1.62794000       0.89402000       7.46352000      -0.06918502       0.90491091       1.27721961
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.54266952 magmom=18.0021603 free_energy=-84.54448155 stress="0.025860308290675066 -0.012971620438215299 0.0011404057369702946 -0.012971620438215299 0.027494075957745997 -0.014014220684850979 0.0011404057369702946 -0.014014220684850979 0.014307494518646768" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.11114000       4.66770000       2.67582000      -0.31340565      -0.11263981      -0.40603719
Cr       0.99602000      -0.07988000       5.29898000      -0.68660880      -1.41449468      -0.52671064
Cr       0.56946000       1.64708000       2.67094000      -0.08023188       2.38126989      -0.47794596
Cr       0.81170000       2.90357000       5.37096000       0.29971468       0.86425761      -0.46632264
Cr      -0.10089000       4.35351000       7.78511000       0.12466679      -0.64519494       0.52947603
O        2.14588000       2.29614000       1.43177000      -0.24772929      -0.80016235       1.50023892
O        1.45029000       3.02174000       7.47365000      -0.94100292      -0.04918484       0.06795649
O        0.66339000      -0.09739000       1.97399000      -0.26573883      -2.16692113      -0.55484167
O        2.54522000       4.55259000       5.84367000       1.08934182       0.63735237      -0.75129082
O        0.58990000       3.52176000       3.41532000      -0.04050790       0.44328090       0.36338634
O        1.79009000       1.35148000       4.21870000       1.08753494      -0.14954917       0.28539570
Zn       1.53272000       0.87031000       7.48828000      -0.02603295       1.01198616       0.43669543
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.8807488 magmom=18.0011599 free_energy=-83.88450056 stress="-0.05669378783884949 -0.019936863442714895 0.0064874579899999 -0.019936863442714895 -0.04618978606930875 0.012075073277713878 0.0064874579899999 0.012075073277713878 0.006223316356358606" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.14472000       4.69309000       2.72630000      -2.38182541       0.49115053      -0.74143459
Cr       1.02574000      -0.06477000       5.31243000       0.24182748       0.02633295      -0.48375022
Cr       0.55034000       1.64816000       2.67345000       0.33045207       0.35655867       0.36193921
Cr       0.82903000       3.05478000       5.30776000       1.05483806      -1.30221250      -1.79151034
Cr      -0.07590000       4.20050000       7.75182000       0.44157712       0.78911797       1.36471804
O        2.12039000       2.10619000       1.56642000      -1.09716507       0.01899196      -1.54898445
O        1.47616000       3.01028000       7.34402000      -0.92756474      -0.68773209       0.12178683
O        0.62637000      -0.28624000       2.12050000       0.84077956       1.70458110      -1.74166349
O       -0.18738000       4.60010000       5.80421000      -1.30265617      -0.14234682       0.54266993
O        0.57731000       3.64365000       3.16870000       1.00080151      -2.77347324       2.69810874
O        1.68702000       1.37130000       4.26726000       1.42824196       1.14692401       0.00094135
Zn       1.43243000       0.88787000       7.53323000       0.37069363       0.37210745       1.21717899
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.01650742 magmom=18.0453937 free_energy=-84.02133899 stress="-0.04202154532524808 -0.005882154731039751 0.023837896137149775 -0.005882154731039751 -0.05826585199663401 0.006468083602933573 0.023837896137149775 0.006468083602933573 -0.03129972709560586" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.08260000       4.72860000       2.73338000       0.31440347      -1.09091827      -0.21927329
Cr       1.07661000      -0.03689000       5.30764000       0.80981471       1.10645229      -0.11113490
Cr       0.54261000       1.67679000       2.67873000      -1.12472856      -1.29926506       1.34761488
Cr       0.90751000       3.12912000       5.16201000       1.13542064      -1.80751594       1.91007525
Cr      -0.04203000       4.09077000       7.78887000      -0.86510888       1.21138480       0.18593747
O        1.97597000       1.90834000       1.56556000       1.27239280       0.94067817      -1.81225039
O        1.34905000       2.94552000       7.22959000       0.86863793      -0.64157434       0.38838864
O        0.66047000      -0.30385000       1.98380000      -0.39084507       0.20217979      -0.20880809
O       -0.06781000       4.61251000       5.79805000      -2.11729142       0.05866689       0.83658458
O        0.65701000       3.45400000       3.36059000      -1.42031078       2.42133834      -1.91025827
O        1.74180000       1.52793000       4.34341000       1.28009033      -1.15157653      -0.72196397
Zn       1.35411000       0.91645000       7.61122000       0.23752482       0.05014987       0.31508808
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.45486869 magmom=18.5705059 free_energy=-84.45950696 stress="-0.008625187997750118 -0.005898071559227685 0.001686354541018653 -0.005898071559227685 -0.01652656170128032 0.02073361183076877 0.001686354541018653 0.02073361183076877 -0.019946195959371225" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.02720000       4.72114000       2.71346000      -0.23325573       0.32092708      -1.13068394
Cr       1.16578000       0.03877000       5.31085000      -0.62836759      -1.61260211       0.64595796
Cr       0.50478000       1.64170000       2.71797000      -0.04215894       0.05402315      -0.81627670
Cr       1.04122000       3.10854000       5.12188000      -0.54441687       0.87630349       1.70621783
Cr      -0.04950000       4.04581000       7.82873000      -0.81551458       0.93388328      -1.41693815
O        2.00661000       1.86596000       1.43211000       0.36251992       0.17765884       1.30071953
O        1.33760000       2.86359000       7.17779000       0.46509778      -0.42470084       0.59127247
O        0.62684000      -0.30533000       1.84918000      -0.17163844      -0.05479053       1.92086521
O       -0.22035000       4.61331000       5.86599000       0.43887357       0.65615042      -0.75794454
O        0.49972000       3.60633000       3.28619000       0.43540326      -1.08836972       0.16918246
O        1.92887000       1.51106000       4.32498000       0.77414038      -0.35729409      -1.59129109
Zn       1.29053000       0.93967000       7.67787000      -0.04068277       0.51881103      -0.62108104
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.01123589 magmom=18.0511548 free_energy=-84.01468854 stress="-0.04103092417312597 -0.025299595352827157 0.006953787126438639 -0.025299595352827157 -0.006423490385761096 0.013091459416956686 0.006953787126438639 0.013091459416956686 0.0023075097476793743" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.94324000       4.72743000       2.62675000      -0.44877577      -0.85554573       0.07834712
Cr       1.24529000       0.03484000       5.36493000      -0.16393995      -0.64731932      -0.68839949
Cr       0.47569000       1.59543000       2.69766000       2.43345880       0.37242590       0.99565134
Cr       1.16536000       3.11900000       5.21177000      -0.75972755       0.21598697      -1.43468339
Cr      -0.10389000       4.04722000       7.79023000       0.31888175       1.74332385       0.08879461
O        2.09582000       1.89339000       1.60680000      -2.19972756       0.86780099      -2.86818007
O        1.42793000       2.91475000       7.24230000      -0.43292817      -0.26148165       0.39744406
O        0.51280000      -0.35582000       1.95445000       0.34724534       1.68467866      -1.20293905
O        2.75072000       4.69414000       5.76816000       0.71778293      -0.09070298       0.21701278
O        0.43777000       3.64093000       3.15980000       0.87995255      -2.23535491       2.13801129
O        2.13848000       1.40644000       4.13015000      -1.08497655      -0.34244690       1.58793547
Zn       1.22001000       0.95564000       7.69736000       0.39275417      -0.45136487       0.69100534
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.21684374 magmom=18.0025111 free_energy=-84.2189145 stress="-0.026262229284677877 -0.03567893922422664 0.025925950117321798 -0.03567893922422664 -0.02541376864535009 -0.014219454555905602 0.025925950117321798 -0.014219454555905602 -0.0015709760318080408" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.81273000       4.68664000       2.52247000       0.78181205      -1.26949504       0.78379469
Cr       1.34233000      -0.02587000       5.41406000       0.32948389       0.61834511      -0.79875874
Cr       0.53741000       1.57206000       2.69740000      -0.95564371       0.31471021       0.97896543
Cr       1.26531000       3.14992000       5.26000000      -0.46386244      -0.89915743      -0.95886537
Cr      -0.14381000       4.15421000       7.73361000       1.17154618       2.26086524       0.44122062
O        1.93116000       2.06153000       1.53513000       1.54061860       0.21027621      -0.12055127
O        1.42960000       3.03742000       7.35571000      -1.00324797      -1.02793973      -0.24374006
O        0.41056000      -0.21910000       1.93208000      -0.06379344      -1.33105355      -0.97593551
O       -0.15669000       4.76050000       5.62246000      -0.40601056      -1.24664137       1.19702480
O        0.60467000       3.34365000       3.39855000      -0.61336851       1.95562083       0.08800756
O        2.11278000       1.23127000       4.12962000      -0.31504680       0.15247589       0.34088643
Zn       1.15416000       0.94002000       7.72070000      -0.00248729       0.26199363      -0.73204860
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.08505367 magmom=18.0040514 free_energy=-84.08713648 stress="-0.006348804730979632 -0.009400000801709366 0.014312065806172072 -0.009400000801709366 0.0064420996699142445 0.002210584859384312 0.014312065806172072 0.002210584859384312 -0.03846941330302553" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.71971000       4.58759000       2.46439000       1.06887346      -0.15159477      -0.15648977
Cr       1.45204000      -0.07787000       5.44261000      -0.34981604      -1.01643129       0.63354650
Cr       0.56743000       1.57065000       2.73586000      -1.37679261      -0.11532765       0.33328835
Cr       1.33345000       3.13767000       5.27250000       0.15356294      -1.19041247       1.55037176
Cr      -0.12578000       4.35846000       7.69845000      -0.40840399      -0.08302870      -0.08230509
O        1.97598000       2.23426000       1.58428000       0.93462355       0.06067078       0.26180118
O        1.28939000       3.07187000       7.38770000       0.79995266      -0.38418725      -0.11043455
O        0.32335000      -0.29973000       1.80455000       0.05408036       0.14020942       0.53692579
O       -0.08279000       4.66871000       5.63497000      -0.52621364      -0.13908537       0.90151897
O        0.68875000       3.35370000       3.57583000      -1.65836519       0.43632572      -2.25982030
O        1.95744000       1.10378000       4.16114000       1.21464342       1.79563401      -1.63704257
Zn       1.09253000       0.92881000       7.68884000       0.09385508       0.64722758       0.02863974
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.42027891 magmom=18.0026533 free_energy=-83.43114344 stress="-0.015302869578609695 -0.0019154679017021393 0.005067604004823087 -0.0019154679017021393 0.03650155150235482 -0.0011477409519818156 0.005067604004823087 -0.0011477409519818156 -0.029280701759694536" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.68733000       4.49978000       2.40331000       1.48845310       0.05842866      -0.51475419
Cr       1.54911000      -0.14936000       5.49632000       0.00305728       0.36657923      -1.46380721
Cr       0.52962000       1.57569000       2.77223000      -0.37685105       0.23850186      -0.01352383
Cr       1.37891000       3.07755000       5.33068000      -0.87263389      -0.57210885      -1.09740695
Cr      -0.00792000      -1.57055000       7.66005000      -0.36243069      -1.87075602       1.87103104
O        2.14175000       2.37763000       1.79274000      -1.65184795       0.20880470      -2.77543774
O        1.27762000       3.12747000       7.37125000       0.73346481      -0.62457593       0.24578921
O        0.16376000       5.65936000       1.78685000       0.43103563       1.40687591       0.02152927
O       -0.09552000       4.56144000       5.74020000      -0.00902940       0.84757091      -0.86489780
O        0.56378000       3.46866000       3.48119000      -0.88414888      -0.69440882       1.43809102
O        1.91782000       1.17593000       4.03046000       1.08384801      -0.48529399       1.57614351
Zn       1.04391000       0.93656000       7.63677000       0.41708304       1.12038233       1.57724367
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.57941747 magmom=18.0039449 free_energy=-83.59090196 stress="0.008185851440929977 -0.00016767216330111114 0.008803722596424495 -0.00016767216330111114 0.03482847433645438 -0.02098134341344647 0.008803722596424495 -0.02098134341344647 -0.0031834222231087498" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.72037000       4.39971000       2.31128000       0.19313369       1.02738121       1.06119956
Cr       1.66457000      -0.19669000       5.52420000      -1.17077957       1.31433085      -1.22708258
Cr       0.45424000       1.61844000       2.79761000      -0.28584628       0.32545928       0.00584751
Cr       1.37748000       2.98108000       5.36682000      -0.75073102       0.11247949      -1.07780045
Cr      -0.00712000      -1.52246000       7.65936000       0.21276911      -1.82035498       1.48648890
O        2.01300000       2.55474000       1.67513000      -0.55703273      -1.36374978      -0.80734872
O        1.40763000       3.21967000       7.37964000      -0.09942807      -0.81236412       0.38441291
O        0.30442000      -0.37644000       1.82494000       0.21339155       0.79766627      -0.10808286
O       -0.11895000       4.60922000       5.70747000       1.22726923      -0.38013977       0.09945990
O        0.37673000       3.50993000       3.56042000       0.80190554      -0.71954513      -0.47317957
O        1.96403000       1.14966000       4.11827000      -0.12147811       0.49752162      -0.32092520
Zn       1.01744000       0.96439000       7.62396000       0.33682667       1.02131505       0.97701059
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-82.78413536 magmom=17.9981906 free_energy=-82.7937844 stress="-0.006237337332391064 -0.01128456789050657 0.0072007225859028095 -0.01128456789050657 -0.020410020877518475 -0.0374747598613817 0.0072007225859028095 -0.0374747598613817 -0.015844236141284232" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.78449000       4.32494000       2.24671000      -0.12427765       3.41020703       1.81558511
Cr       1.76800000      -0.17495000       5.53816000      -0.98536540       0.57775912      -0.13478173
Cr       0.32916000       1.69360000       2.82187000      -0.12742940      -1.82229376      -0.77486474
Cr       1.34318000       2.82807000       5.38616000      -0.60511288       0.65334806      -1.24616988
Cr       0.02174000      -1.57747000       7.69868000       1.77165567       0.36087784       0.83324872
O        1.64633000       2.61472000       1.50939000       0.83041426      -2.37639843       1.43103231
O        1.53053000       3.33200000       7.43069000      -1.28866930      -1.68377197       0.03931908
O        0.40076000      -0.20831000       1.84991000      -0.39380054      -0.69505057       0.10790675
O        0.07593000       4.73880000       5.67031000       0.99720473      -1.43275480       0.83460258
O        0.32465000       3.42861000       3.55906000       0.51102117       0.87205459      -0.39520193
O        1.91639000       1.15756000       4.21448000      -0.31531615       1.52860700      -1.23174095
Zn       1.00080000       1.01515000       7.60610000      -0.27032450       0.60741589      -1.27893532
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-82.87573922 magmom=17.8046419 free_energy=-82.89070483 stress="-0.015862439184332906 -0.008548319443808476 0.0364504891919092 -0.008548319443808476 -0.017000619935646985 -0.03336719767094482 0.0364504891919092 -0.03336719767094482 -0.014920864098031408" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.84838000       4.39212000       2.26709000      -0.02955021       1.03390318       1.28320450
Cr       1.85896000      -0.09121000       5.57445000       2.36300449       0.71839594      -1.03502783
Cr       0.17750000       1.67882000       2.80518000      -1.11349884      -0.99537247      -0.18515010
Cr       1.29171000       2.65516000       5.40526000      -0.17008174       1.71814991       0.14748199
Cr       0.13486000      -1.62738000       7.74984000      -0.08624191       0.52510550       0.18178544
O        1.42081000       2.43271000       1.67749000       2.53571600       0.04498092      -2.78341859
O        1.47986000       3.27978000       7.44739000       0.62480111      -1.20345913       0.16064885
O        0.41910000      -0.18165000       1.85279000      -0.63307008      -1.05933036       0.28091496
O        0.40288000       4.81910000       5.75466000      -2.45085484      -1.42041046       0.24690650
O        0.34194000       3.48085000       3.42390000      -0.82326819       1.28346271       0.61628267
O        1.70646000       1.31177000       4.11731000      -0.12894095      -1.24483389      -0.57615763
Zn       0.97948000       1.06471000       7.50873000      -0.08801485       0.59940814       1.66252926
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.36182941 magmom=17.9991582 free_energy=-83.37212787 stress="-0.002870878535041472 0.021199404247354753 -0.0009312215336502806 0.021199404247354753 0.023336795459748105 -0.001348152052625433 -0.0009312215336502806 -0.001348152052625433 -0.019465545143473362" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.87335000       4.46734000       2.35276000      -2.04629522      -0.18738390       0.21382655
Cr       2.00898000      -0.00763000       5.58921000       0.67898871      -1.33281041      -0.94280839
Cr       0.04061000       1.63513000       2.75460000       0.79072089       0.73783298      -0.67369959
Cr       1.24278000       2.58477000       5.44097000      -0.08934200       1.98995900       0.12812053
Cr       0.22784000      -1.63130000       7.76749000      -0.36957771      -0.46205072      -0.08091804
O        1.59572000       2.32221000       1.62982000      -0.38635458       0.47702970      -1.31860508
O        1.50224000       3.11422000       7.44119000       0.44117899      -0.13315631       0.13082964
O        0.32454000      -0.32336000       1.86317000       0.24066996       0.90919284      -0.17714652
O        0.38867000       4.81213000       5.80925000      -0.16669589      -0.11684962      -0.05925804
O        0.25377000       3.71068000       3.34006000       0.67686701      -1.77935400       0.62463671
O        1.50701000       1.25737000       4.02886000       0.42585272      -0.54634694      -0.13729598
Zn       0.96286000       1.09326000       7.46610000      -0.19601288       0.44393736       2.29231821
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.49764831 magmom=18.0001962 free_energy=-83.5090368 stress="-0.006174145809879989 0.030549959551625486 -0.010577207837134856 0.030549959551625486 0.021500194274960676 0.00018844550349838687 -0.010577207837134856 0.00018844550349838687 -0.009566176207431524" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.79937000       4.50496000       2.45025000      -1.20840414       0.49664216      -0.31092744
Cr       2.13711000      -0.00232000       5.57156000      -0.94475323       0.08784629      -0.80986672
Cr      -0.01757000       1.64045000       2.67553000       2.32499140      -0.32034174       0.83839085
Cr       1.19916000       2.60760000       5.47286000       0.02652069       0.89154561      -0.76921874
Cr       0.16802000       4.43587000       7.74095000      -0.46151264      -0.60790212       0.24895680
O        1.69831000       2.32269000       1.53303000      -1.89163419       0.33464281      -1.25566215
O        1.58543000       3.10211000       7.41284000       0.16607410       0.28723291       0.04035803
O        0.26751000      -0.31018000       1.80670000       0.34181498       0.63638570       0.33445809
O        0.36196000       4.85834000       5.80751000       1.48436943      -1.26271568      -0.05227467
O        0.25065000       3.63242000       3.30463000       0.04042489      -1.59834718       1.01267547
O        1.47521000       1.12286000       4.06553000       0.08691218       0.77916575      -0.75668434
Zn       0.94831000       1.09313000       7.50579000       0.03519652       0.27584553       1.47979480
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.74290121 magmom=18.0012273 free_energy=-83.74673289 stress="0.0003619506129795101 0.0068472050569070445 -0.0016631666979820658 0.0068472050569070445 -0.005154741052129576 -0.02962177116047455 -0.0016631666979820658 -0.02962177116047455 0.004844866589130546" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.63496000       4.54811000       2.56349000       0.57706221       0.18666347      -0.08899557
Cr       2.21887000      -0.02310000       5.54009000       0.21375805       0.22641237      -0.41239146
Cr       0.04063000       1.64615000       2.59403000       0.37635031      -1.04605839       0.69551370
Cr       1.14611000       2.67104000       5.45979000       0.18520637      -0.27374288      -1.90741398
Cr       0.18345000       4.39085000       7.67697000       0.16185482       0.68344597       0.72447922
O        1.52754000       2.37027000       1.50474000       0.45928292      -0.57989846      -0.02426178
O        1.68994000       3.26567000       7.32307000      -0.02648757      -1.21040794       0.43291683
O        0.25136000      -0.20487000       1.77526000      -0.29209051      -0.95978023       0.54640027
O        0.58998000       4.84116000       5.72475000      -0.33754908      -0.32810779      -0.04043803
O        0.25702000       3.31188000       3.40190000      -1.00436302       2.26226922       1.16800283
O        1.57247000       1.12030000       4.10342000      -0.34707432       0.49660426      -0.63656203
Zn       0.93668000       1.06199000       7.59060000       0.03404983       0.54260042      -0.45725000
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.49920286 magmom=18.0005471 free_energy=-83.50262677 stress="-0.024800063809544266 -0.02134651846493852 -0.0024538141419370788 -0.02134651846493852 0.0021103583937654223 -0.015068204095966299 -0.0024538141419370788 -0.015068204095966299 0.025197532410529105" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.46047000       4.58617000       2.69632000       1.02429024      -0.39959506       0.19252487
Cr       2.29680000      -0.03920000       5.52314000       1.14498363       0.67187717      -0.55486624
Cr       0.12399000       1.61173000       2.54916000      -2.26010146      -0.77007259       3.85678664
Cr       1.09247000       2.75822000       5.34562000       0.03450306       1.07468549      -1.81076045
Cr       0.20719000       4.38850000       7.59810000       1.05203628       0.50464217       1.16829359
O        1.46718000       2.38644000       1.65108000       2.50830510       0.88616127      -2.18360887
O        1.76360000       3.26772000       7.22594000      -0.49651805      -2.16387683       0.40960940
O        0.19214000      -0.30178000       1.84298000      -0.47117439       0.13408553      -0.52904016
O        0.80302000       4.80147000       5.56887000      -1.78114406      -0.29572753       0.92218420
O        0.10744000       3.32951000       3.66660000      -0.38227542       0.51089133      -1.09605232
O        1.72534000       1.20027000       4.11821000      -0.66723370      -0.65217947      -0.30591152
Zn       0.92926000       1.00952000       7.62878000       0.29432876       0.49910853      -0.06915915
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.61131121 magmom=18.0010486 free_energy=-83.61806667 stress="0.007004957121641206 0.0074599890204564406 -0.02889340117001912 0.0074599890204564406 0.02958095581018729 -0.009248567865508577 -0.02889340117001912 -0.009248567865508577 0.0169114363536717" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.34013000       4.59832000       2.80980000       1.53064513      -0.34955597      -0.92335485
Cr       2.38956000      -0.02005000       5.52987000      -0.55930063       0.61004639      -0.20271371
Cr       0.11412000       1.55924000       2.64977000       0.61397972       0.78247479       0.58095676
Cr       1.07351000       2.84804000       5.18086000       0.45122511       0.65928454       0.40754054
Cr       0.27112000       4.40639000       7.53827000      -0.10192853      -1.53808296       1.12283074
O        1.72325000       2.49338000       1.69004000      -1.25026560      -0.77163739      -0.80651789
O        1.72358000       3.03275000       7.16476000       0.02713041      -0.26519076      -0.05045376
O       -0.01486000       5.64937000       1.90009000      -0.44083254       1.59502241      -0.48411524
O        0.72741000       4.84757000       5.54327000       0.58895178      -0.50338846       1.23672507
O       -0.05779000       3.50334000       3.72240000      -0.25278492      -0.94833366      -1.24264280
O        1.79076000       1.20039000       4.13593000      -1.18091209      -0.29927956      -0.45494706
Zn       0.93827000       0.95153000       7.61152000       0.57409216       1.02864064       0.81669220
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.60714745 magmom=18.0054382 free_energy=-83.61483942 stress="-0.002476762560683597 0.008782218706308563 -0.02197778506617939 0.008782218706308563 0.018501913350351142 -0.0006121151858465567 -0.02197778506617939 -0.0006121151858465567 -0.008350477142351272" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.29881000       4.59451000       2.82680000       1.21366217       0.86403481      -2.16029142
Cr       2.41461000       0.02709000       5.57255000      -0.85216308       0.93312876      -0.81309679
Cr       0.10924000       1.56792000       2.74971000       0.35695633       0.36311043      -1.11296815
Cr       1.08974000       2.93066000       5.08400000       0.04733857       0.33310594       0.73034220
Cr       0.32860000       4.34091000       7.50285000      -0.68676155      -1.24105644       2.65109113
O        1.74499000       2.45438000       1.71352000      -1.66346276      -0.76975550      -1.11332657
O        1.65648000       2.92385000       7.06095000       0.40408445      -0.37674984       0.12891840
O       -0.00622000      -0.36400000       1.96817000       0.21056044       0.72708879      -0.30985127
O        0.81043000      -1.19046000       5.71018000       1.19099992      -1.33431148      -0.89268280
O       -0.13434000       3.50535000       3.57050000       0.42872012      -0.88112081       1.10345821
O        1.70229000       1.14509000       4.10577000      -1.15230421       0.25972938       0.37246027
Zn       0.97695000       0.91563000       7.59648000       0.50236959       1.12279596       1.41594679
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.83888915 magmom=18.0007292 free_energy=-83.84367308 stress="-0.01008416873661074 0.009020451067862693 -0.0054704046583975725 0.009020451067862693 -0.017756388178848153 -0.01442337213013463 -0.0054704046583975725 -0.01442337213013463 -0.025005536075039952" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.31435000       4.64222000       2.68870000       0.90420880       0.38521223      -0.37937514
Cr       2.35475000       0.10323000       5.65368000       0.44653912      -0.57127875      -1.61672185
Cr       0.08784000       1.61377000       2.77408000      -2.79374929      -1.19019354       0.12354186
Cr       1.12416000       3.02735000       5.03968000       0.65450969      -0.78872422       0.26759681
Cr       0.36065000       4.18279000       7.54645000      -1.01663421       0.50578575       1.51756821
O        1.43291000       2.20193000       1.68554000       1.73730624       0.92856328      -1.60553339
O        1.67003000       2.93809000       6.94524000       1.28745201      -1.35379104       1.38370383
O       -0.02342000      -0.20247000       2.07807000       0.06337557      -1.44009550      -1.23285230
O        0.81282000       4.82694000       5.73790000      -0.66062079       1.14931832      -0.38486347
O       -0.05346000       3.39134000       3.56267000      -0.75006765       1.32226929      -0.39407913
O        1.48515000       1.14079000       4.13921000       0.16063086       0.38554207       1.02476101
Zn       1.06065000       0.89435000       7.61821000      -0.03295036       0.66739210       1.29625358
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.88568457 magmom=17.9971048 free_energy=-83.88936325 stress="-0.010732508218359844 0.004205760384042674 0.0017398921278779407 0.004205760384042674 -0.02865352010758788 -0.01204778893250968 0.0017398921278779407 -0.01204778893250968 -0.0035132072250495298" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.37268000       4.73123000       2.49867000       0.71228732      -2.39843941       1.97186833
Cr       2.29342000       0.12881000       5.69361000       1.13329916      -0.45369026      -1.83406609
Cr      -0.07321000       1.60563000       2.77292000      -1.18892151      -0.09900074       0.56885321
Cr       1.19144000       3.09935000       5.02795000       0.23378399       0.12975013       0.49017550
Cr       0.34460000       4.02301000       7.65292000      -0.35293410       1.13288841       0.39742268
O        1.32351000       2.00901000       1.57101000       1.23737372       0.21830751       0.86796307
O        1.87635000       2.88669000       7.01501000       0.07259546      -0.47451467       0.30227088
O       -0.00151000      -0.27861000       2.06778000      -0.45874096       1.08139604      -1.74918038
O        0.90522000      -1.18133000       5.62504000      -0.84834632       0.34873117       0.81911279
O       -0.01383000       3.46799000       3.51208000      -0.74818295       0.37051846      -1.15206028
O        1.31986000       1.27221000       4.31215000       0.45533155      -0.55414883      -0.58744766
Zn       1.15515000       0.88766000       7.67429000      -0.24754535       0.69820219      -0.09491205
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.88101697 magmom=18.002597 free_energy=-83.88113424 stress="-0.02541257995617858 -0.0019884427151416343 -0.014481278704725438 -0.0019884427151416343 -0.030407289176192183 -0.010189169919261876 -0.014481278704725438 -0.010189169919261876 0.000528328487016205" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.43675000       4.71327000       2.43992000      -0.47623744      -1.57936544       1.49255512
Cr       2.28223000       0.10394000       5.64551000       0.64968664       0.50458495      -1.31517666
Cr       2.76767000       1.58727000       2.78459000       3.06534793      -0.02847277       1.60920872
Cr       1.24497000       3.16329000       5.03808000      -0.58604549       0.95675783       0.22798667
Cr       0.33411000       3.95297000       7.73668000       0.63532044       1.76818101       0.75226650
O        1.41912000       1.91198000       1.67531000      -2.34879391       1.00215507      -1.73680617
O        1.96003000       2.86659000       7.09839000      -1.27432569      -0.84243386      -0.86709655
O       -0.01133000      -0.28717000       1.84026000       0.25839993       0.69468994      -0.62316206
O        0.79213000      -1.09200000       5.62691000       0.11092914      -1.05029319       0.55624259
O       -0.06956000       3.58934000       3.34350000      -0.03792477      -0.75251149       0.30739016
O        1.32177000       1.35002000       4.38897000       0.05516610      -0.95366747      -0.94723442
Zn       1.21568000       0.90134000       7.70706000      -0.05152289       0.28037541       0.54382608
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.79439701 magmom=18.0224114 free_energy=-83.79731198 stress="-0.011606230336025637 0.023558136824611445 0.023973292520534577 0.023558136824611445 -0.026218476031079036 -0.011620750027361777 0.023973292520534577 -0.011620750027361777 -0.031594689326276806" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.47539000       4.61629000       2.46911000      -0.98747772       0.69946599      -0.81163218
Cr       2.29269000       0.07932000       5.54102000       0.11119949      -0.03534652      -0.19668092
Cr       2.74944000       1.58229000       2.83507000       0.66584164       0.26889156      -0.86911520
Cr       1.24776000       3.24918000       5.05594000      -0.32410250      -1.51488172      -0.38641008
Cr       0.35418000       3.96923000       7.80477000      -0.03711354       0.78296816      -2.27874500
O        1.21290000       1.96707000       1.69728000       1.03494349       0.60154766      -0.67645195
O        1.78514000       2.90157000       7.04791000       0.61577184      -0.40698868      -0.13972700
O        0.00302000      -0.27556000       1.61963000      -1.15168541      -0.56993491       3.40538337
O        0.73530000      -1.17619000       5.70615000       0.27385298       0.83541576       0.61794254
O       -0.10990000       3.59445000       3.25332000       0.74281875      -0.78401942       1.60837161
O        1.41579000       1.34222000       4.31853000      -0.94243991       0.08724388      -0.23547766
Zn       1.26346000       0.91714000       7.73932000      -0.00160913       0.03563823      -0.03745753
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.82452518 magmom=18.0962816 free_energy=-83.82941471 stress="-0.029499687204523214 0.006287573354409542 0.02664500491130872 0.006287573354409542 -0.0288577149421353 0.012603550562307643 0.02664500491130872 0.012603550562307643 -0.038526949169423313" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.47148000       4.51076000       2.47885000      -1.82275537      -0.92519009       0.70548104
Cr       2.29605000       0.03195000       5.39941000       0.13314608       0.27755278       0.26124781
Cr       2.79904000       1.59572000       2.84384000      -0.18226744       0.09291843      -0.99702972
Cr       1.20667000       3.26683000       5.06769000      -0.64849156      -1.08042906      -0.55348729
Cr       0.35207000       4.05188000       7.77507000      -1.51631447       1.59695938       0.26889106
O        1.09451000       2.17016000       1.64756000       1.98441822      -0.24520137       0.15849156
O        1.61866000       2.99412000       6.93818000       1.75471448      -2.00902325       1.31975061
O        2.82389000       5.62416000       1.88099000       1.92098429       1.83373158      -0.87448610
O        0.74560000      -1.16098000       5.89643000      -0.22411720       0.94088939      -0.03606365
O       -0.05419000       3.50630000       3.44177000      -0.39145869      -0.01411286       0.47854522
O        1.43680000       1.38565000       4.21873000      -1.31044453      -0.80122399       0.58784234
Zn       1.32869000       0.92907000       7.75830000       0.30258619       0.33312906      -1.31918289
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.91990978 magmom=18.3030842 free_energy=-83.92963097 stress="-0.03386304526333031 0.02024637719017701 -0.036883885011686726 0.02024637719017701 -0.0003485700220248776 0.020712959632022115 -0.036883885011686726 0.020712959632022115 -0.031490379865116054" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.38553000       4.36379000       2.51125000       0.70416059       0.63717962       0.81548093
Cr       2.28544000      -0.01795000       5.26364000       0.37350372       1.01013958      -0.06971556
Cr       2.84877000       1.61468000       2.78652000       0.18828288      -0.42729058       0.65238112
Cr       1.12682000       3.20889000       5.09171000       1.11124356      -0.59866001       2.92449194
Cr       0.25586000       4.21472000       7.73341000      -0.26796564       0.06125200       1.04621568
O        1.33077000       2.38763000       1.74267000       0.22133530      -0.51543725      -0.27029761
O        1.70182000       2.93256000       6.98407000       0.22189057      -0.49199424       1.22503127
O       -0.05763000       5.57549000       2.14839000      -0.69880455       1.58380869      -1.70831539
O        0.75105000      -0.98765000       6.01639000       0.24120659      -1.20592240      -0.95644788
O       -0.07504000       3.43429000       3.74928000      -2.04370246       0.56988192      -2.86100356
O        1.31198000       1.34989000       4.21849000      -0.29852475      -1.03601928      -0.25820905
Zn       1.42972000       0.94484000       7.69563000       0.24737418       0.41306194      -0.53961190
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.28697487 magmom=18.0090398 free_energy=-84.29427434 stress="-0.009243263943400566 0.02568898694792389 -0.04872235277720014 0.02568898694792389 0.009209422112670989 -0.0004018611816208572 -0.04872235277720014 -0.0004018611816208572 -0.0035767701922517032" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.32448000       4.30216000       2.56064000       0.23955658       2.63638875       0.47786661
Cr       2.28157000      -0.01508000       5.19640000       1.38599548      -0.12752428       0.43000270
Cr       2.89680000       1.59993000       2.76085000       0.72361831      -0.40717680       0.88536306
Cr       1.09639000       3.13182000       5.21683000      -0.44528277      -0.37667276       0.55998713
Cr       0.16160000       4.32947000       7.74186000       0.23931224       0.37149066       0.91306567
O        1.52097000       2.51644000       1.84808000      -1.58261041      -1.33264139      -2.13195112
O        1.78994000       2.94537000       7.16267000      -0.27524839      -0.22102173       0.02989614
O        0.11912000      -0.40639000       2.08572000      -0.90714282       0.29773032      -1.28456077
O        0.78330000      -1.06059000       5.86539000      -0.24035972      -1.30426489       0.01167597
O        2.74023000       3.46090000       3.72287000       1.15673261      -0.21084888      -0.08741990
O        1.20798000       1.22168000       4.23078000      -0.54976349       0.51952894      -0.23180929
Zn       1.52279000       0.95559000       7.61027000       0.25519238       0.15501206       0.42788381
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.76987337 magmom=17.9991993 free_energy=-84.77360195 stress="0.01772971288010446 0.017913918183170636 -0.03744558024448237 0.017913918183170636 0.0243323561172264 -0.018716817347532225 -0.03744558024448237 -0.018716817347532225 0.012501394059787795" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.28726000       4.37302000       2.59571000       0.30871991       1.34295006      -0.13211255
Cr       2.32373000      -0.02309000       5.18740000       0.87276551      -0.98684798       0.29928683
Cr      -0.06071000       1.57147000       2.75528000      -0.79470914       1.12923430      -0.86147466
Cr       1.06362000       3.04805000       5.32821000      -0.17799240      -1.48490445      -0.88218013
Cr       0.10920000       4.40183000       7.78900000       0.70697555       0.00236816      -0.67398129
O        1.44087000       2.47010000       1.70634000      -0.29094593      -1.21617646      -0.25246638
O        1.76565000       3.06557000       7.28447000      -0.51531587      -0.66563614       0.02058682
O        0.06729000      -0.33146000       1.84931000      -0.46947201       0.00506416       0.86849627
O        0.68800000       4.81851000       5.69959000      -0.32258997       2.37675706       1.24878949
O        2.75627000       3.46644000       3.71401000       0.64276111      -0.67598959      -0.56381493
O        1.09459000       1.18873000       4.28382000      -0.11386344      -0.23988896       0.35116574
Zn       1.60155000       0.95857000       7.56041000       0.15366668       0.41306983       0.57770481
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.9951632 magmom=17.9997813 free_energy=-84.99694447 stress="0.0029591179327237383 0.013347498541903579 -0.009726123155023384 0.013347498541903579 0.030588649830334613 -0.006078226016765505 -0.009726123155023384 -0.006078226016765505 0.016184460760045566" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.26439000       4.50720000       2.60653000       0.98478407      -0.00780981      -0.25670821
Cr       2.39494000      -0.07979000       5.20418000      -0.71394660       0.87404749      -0.47928853
Cr      -0.04414000       1.59745000       2.69039000      -1.34046328       0.08636933       0.64599623
Cr       1.01099000       2.92694000       5.38421000      -0.64812602       1.19051214      -0.70996167
Cr       0.20242000      -1.64069000       7.80333000       0.36564889      -0.09297530      -1.33952687
O        1.31653000       2.27399000       1.59743000       1.36831455      -0.09318057      -0.41134273
O        1.61912000       3.17944000       7.35000000       0.11742920      -0.94048001       0.16313446
O       -0.02483000      -0.31613000       1.78732000      -0.33843110       0.02234340       1.74273437
O        0.80422000      -1.18652000       5.71991000       0.74769423      -1.14536280       1.18118709
O       -0.09624000       3.38623000       3.62283000      -0.55852552       0.14271925      -0.37504908
O        0.94787000       1.12635000       4.46146000       0.00870751      -0.52763089      -0.68901410
Zn       1.68381000       0.96812000       7.53379000       0.00691406       0.49144778       0.52783904
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.46317489 magmom=18.0025432 free_energy=-84.46940541 stress="-0.02825124759803261 0.0011118794937292847 0.0006655507989297456 0.0011118794937292847 -0.008162052747636749 0.009346602163326237 0.0006655507989297456 0.009346602163326237 0.01757987413144008" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.28249000       4.65435000       2.60111000       0.80504703      -1.33416136       0.42525548
Cr       2.43204000      -0.11325000       5.21786000      -1.49985286      -0.48376001       0.76275494
Cr      -0.09009000       1.63408000       2.62229000       0.27469111      -1.01998652       0.97324355
Cr       0.90783000       2.85323000       5.39927000      -0.46453778       1.43720815      -0.61036154
Cr       0.20424000      -1.62179000       7.75838000      -0.82542230       0.12097121       0.82196455
O        1.41979000       2.03379000       1.50064000       0.01364557       0.12030158      -0.85115948
O        1.46298000       3.18501000       7.40321000       1.30779307      -1.83993325       0.38735458
O        2.88976000      -0.33148000       2.01801000       0.50247499       1.18178357      -1.08710531
O        0.90125000      -1.20918000       5.90076000      -0.69182015      -0.73591436      -0.56980380
O        0.03538000       3.35940000       3.44296000      -0.94753854       0.69934950       0.98296482
O        0.79557000       1.00233000       4.61230000       1.62743092       1.20823020      -1.63037244
Zn       1.77554000       0.99581000       7.52220000      -0.10191107       0.64591128       0.39526465
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.58016288 magmom=18.0253421 free_energy=-84.58491774 stress="-0.005545792657717953 0.0042033105480202 -0.009315179017247086 0.0042033105480202 -0.016154992916496313 -0.00048569720709783063 -0.009315179017247086 -0.00048569720709783063 0.030665244875104847" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.33859000       4.74776000       2.61893000       0.49816540      -1.50286434       0.57164461
Cr       2.39724000      -0.15150000       5.28319000      -0.33416812       0.14676397      -0.26681181
Cr       2.89565000       1.62894000       2.59565000       1.80732913       0.28039235       1.17684754
Cr       0.76013000       2.85431000       5.38436000       0.07563790       0.09791628      -0.51591253
Cr       0.17255000      -1.62725000       7.74682000      -0.25627100      -0.45478260       1.88082429
O        1.55025000       1.78599000       1.31749000      -1.78205215       0.36633537      -0.25315022
O        1.48320000       2.96010000       7.51230000       0.31868636       0.17083457      -0.33822621
O        2.92174000      -0.23117000       2.11895000       0.71963834       0.10134236      -1.50054443
O        0.75272000       4.72365000       5.92506000      -0.37501472       1.15604485      -0.67897013
O        0.03503000       3.47801000       3.37683000      -0.99834489      -0.56103025       0.48189020
O        0.85382000       1.02907000       4.54907000       0.25509861      -0.05833419      -0.65873709
Zn       1.87524000       1.05286000       7.51745000       0.07129514       0.25738163       0.10114578
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.59189388 magmom=18.0511743 free_energy=-84.5950756 stress="0.0007631662103454406 0.0302692290852332 -0.01238378134621199 0.0302692290852332 -0.00799503319652984 -0.0031718797565916898 -0.01238378134621199 -0.0031718797565916898 0.04981926699825678" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.42835000       4.77067000       2.67903000       0.35504361      -0.79516057      -0.12668376
Cr       2.32475000      -0.17757000       5.35383000      -1.07873358       1.62343051      -1.72417533
Cr      -0.05269000       1.63424000       2.59774000       0.07132747      -0.28403402      -0.35955733
Cr       0.59269000       2.86486000       5.32878000       0.35387046      -0.49956646      -0.58797903
Cr       0.02879000       4.40376000       7.83317000       0.17279166      -0.07226620       1.06225616
O        1.42839000       1.58485000       1.15633000       0.33741344       1.32611974       0.05862909
O        1.54176000       2.93146000       7.58658000       0.01559332       1.41702520      -0.67623270
O        0.08578000      -0.21527000       1.97507000      -0.99525205      -0.87288506       0.19041106
O        0.57084000       4.73192000       5.79478000       1.08684874      -0.11760728       1.55247125
O       -0.10496000       3.56483000       3.37241000       0.32337427      -1.14215068       0.24249107
O        0.95684000       1.07080000       4.42118000      -0.54911922      -0.02839250      -0.08886662
Zn       1.99895000       1.10638000       7.50807000      -0.09315814      -0.55451268       0.45723614
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.34529004 magmom=17.9974855 free_energy=-84.34712172 stress="-0.020196314245206595 0.018766600235988164 -0.01733477996085861 0.018766600235988164 0.0075357498563244545 0.007604438350820804 -0.01733477996085861 0.007604438350820804 -0.012050495575425141" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.53084000       4.74354000       2.73360000      -1.25279890      -1.53108555       0.03189749
Cr       2.20299000      -0.12856000       5.33967000      -0.15612764       0.58441883      -0.96049720
Cr       0.02977000       1.62645000       2.56068000      -0.89121549      -0.82482030       0.01443377
Cr       0.44752000       2.85381000       5.23384000       0.56524322       0.49280792       0.44969310
Cr       0.23000000       5.99586000       0.11086000       1.13622816       2.09824002      -1.27927031
O        1.34058000       1.61761000       1.06609000       1.24569163       0.56264343      -0.56709364
O        1.55886000       3.27376000       7.55816000      -0.38202808      -2.27451751      -0.37724293
O        0.01500000       5.65488000       1.92789000      -0.19300836       1.28573985       1.38247273
O        0.49118000       4.77281000       5.88142000      -0.00904356       0.06208459       0.41752146
O       -0.15517000       3.47833000       3.37906000       1.21132821      -0.68280361       0.25540418
O        0.91955000       1.09915000       4.34554000      -0.71089841      -0.40131811       0.18714008
Zn       2.12044000       1.12593000       7.50868000      -0.56337079       0.62861044       0.44554126
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.64481724 magmom=18.0016616 free_energy=-84.6466856 stress="-0.011819150001417873 0.01655718599036494 -0.0101768199887092 0.01655718599036494 -0.0013949521113870943 0.0002918180454827418 -0.0101768199887092 0.0002918180454827418 -0.009690751130950468" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.56265000       4.62393000       2.78013000      -0.85291556      -1.63859862       0.02923689
Cr       2.08195000      -0.06110000       5.28487000       0.26216636       0.05929627      -0.01857316
Cr       0.07179000       1.57264000       2.50200000      -0.77658751      -0.90328580       0.43420787
Cr       0.35805000       2.86921000       5.17822000       0.74054873       0.33916211       2.08207238
Cr       0.27813000       6.01531000       0.16429000       0.12591611       1.33353018      -0.85826080
O        1.41972000       1.74773000       1.05019000       0.84119268      -0.44436710      -0.21424879
O        1.56067000       3.29871000       7.52183000       0.46760893      -1.72863212       0.29126513
O        0.12380000      -0.43476000       2.12263000       0.51322716       1.29018296      -1.04024224
O        0.49905000      -1.23514000       5.97853000      -0.24507666      -0.04811980      -0.45275662
O        0.00186000       3.32104000       3.35522000      -0.13751652       1.48810916      -0.94020109
O        0.72601000       1.07811000       4.32875000      -0.46188317      -0.49810529       0.71264964
Zn       2.20286000       1.16933000       7.51497000      -0.47668056       0.75082805      -0.02514921
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.51010623 magmom=18.3334511 free_energy=-84.5209441 stress="-0.020420483013703954 0.0030404784945417675 0.0039058011637164943 0.0030404784945417675 -0.03336944241097742 -0.002688689576464453 0.0039058011637164943 -0.002688689576464453 0.013714630812068833" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.55926000       4.44848000       2.81538000       1.82601345       2.97181487      -2.11279044
Cr       1.97809000      -0.00887000       5.24468000      -1.42778026      -0.26946654       0.52139556
Cr       0.08497000       1.49169000       2.46862000       0.07556330       1.30385153       1.16394453
Cr       0.31904000       2.91053000       5.21350000       0.11642074       0.36354933       0.78838877
Cr       0.44668000      -0.00378000       0.14154000      -0.12431316      -0.24721549      -0.45203077
O        1.59521000       1.76502000       1.13376000       0.07668327      -0.36783574      -0.55754357
O        1.63516000       3.10411000       7.59075000       0.22777489       0.58933978      -0.14930342
O        0.20647000      -0.31655000       2.16113000      -0.16043678      -2.59006257      -0.93016001
O        0.34934000      -1.14072000       5.94573000       1.01473837      -1.45812239       0.24896299
O        0.14183000       3.34864000       3.20280000      -1.77038593      -1.55536843       1.36100062
O        0.41772000       1.01766000       4.44504000       0.60482730       1.10657728      -0.11591489
Zn       2.25467000       1.24399000       7.50561000      -0.45910520       0.15293837       0.23405064
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.8318888 magmom=18.0329143 free_energy=-84.83775588 stress="-0.011458864997563694 0.005096814180151093 -0.009040889251502928 0.005096814180151093 -0.02371499452477843 -0.0055053844660370175 -0.009040889251502928 -0.0055053844660370175 0.006009190369531574" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.62621000       4.41917000       2.74744000      -0.32560433       0.72180623      -1.50047472
Cr       1.82724000       0.01119000       5.25900000      -0.71641242      -0.74310418       0.75062899
Cr       0.11102000       1.44564000       2.50255000       1.05530516      -1.06942780       1.01419066
Cr       0.29155000       2.96525000       5.28490000      -0.08493070      -0.33692619      -0.16830843
Cr       0.50386000       0.01390000       0.07529000      -0.00198139       0.01814551       0.70598251
O        1.74858000       1.66061000       1.20278000      -0.90532557      -0.05571908      -1.39440813
O        1.71553000       3.19714000       7.71160000      -0.29266499       0.09695148      -0.86716245
O        0.15785000       5.54841000       2.02865000      -0.02444672       1.11457052       0.30983304
O        0.33840000      -1.23847000       5.90870000      -0.00512766       0.35646060       0.07293490
O        0.05961000       3.23633000       3.22670000       0.68114155       0.54354224       1.10887251
O        0.22000000       1.12304000       4.54805000       1.16886305      -0.44200870      -0.46289256
Zn       2.27723000       1.31320000       7.48114000      -0.54881599      -0.20429063       0.43080369
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.32665976 magmom=18.0011161 free_energy=-84.32896979 stress="-0.033931635416608874 0.005354242802342608 -0.014606757361316754 0.005354242802342608 -0.041347280861533345 0.00743376218662646 -0.014606757361316754 0.00743376218662646 -0.006015450085139577" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.69687000       4.44042000       2.59629000      -0.22757513      -1.59657558       0.62497557
Cr       1.64522000      -0.00907000       5.32377000       1.92273056       0.25565062      -0.31193532
Cr       0.18349000       1.35764000       2.58700000       0.23948669       0.21669800      -0.04780009
Cr       0.25229000       3.00141000       5.33555000       0.10429855      -1.69929394      -0.63748866
Cr       0.55805000       0.01642000       0.03173000      -0.51222792       2.60732103       1.87101394
O        1.78344000       1.51474000       1.15621000      -0.08846418       0.38854622      -0.72300757
O        1.73958000       3.40672000       7.71775000       0.04462986      -2.79051187      -1.39426675
O        0.22206000       5.46884000       1.96846000      -0.07740674       1.91631703       0.00117382
O        0.22541000       4.81538000       5.88960000      -1.27022840       0.97239654       0.74747680
O        0.05128000       3.22055000       3.38737000       0.71916216       0.92880459      -1.05853197
O        0.22228000       1.12631000       4.58062000      -0.26252504      -1.05708301       0.20467699
Zn       2.26956000       1.36675000       7.45903000      -0.59188042      -0.14226962       0.72371326
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.66643137 magmom=18.0955488 free_energy=-84.67064393 stress="-0.011779227505252584 0.005643770956715736 -0.007537224125746026 0.005643770956715736 -0.027411531444061877 0.025848044137182308 -0.007537224125746026 0.025848044137182308 -0.006790529120670589" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.76025000       4.39007000       2.46078000       0.01472042       0.07113945       0.74253343
Cr       1.55247000      -0.03119000       5.39218000       2.28982936      -0.55057570       0.05051352
Cr       0.27747000       1.27801000       2.66995000      -0.14131092       2.86764757      -0.19877085
Cr       0.20481000       2.96879000       5.33592000      -0.13137385      -0.08373675      -0.32993899
Cr       0.58812000       0.12867000       0.07333000      -1.11874819      -0.07968052       1.08591622
O        1.80243000       1.42301000       1.08813000       0.76018472       1.09226343      -1.12415881
O        1.75450000       3.28712000       7.51478000      -0.08484950       0.17240067      -0.07395164
O        0.28944000       5.64725000       1.99049000      -0.03296755      -2.28648821      -0.68645848
O        0.12548000      -1.17417000       5.97773000      -0.04268848      -0.75387830       0.14846325
O        0.21782000       3.38887000       3.36056000       0.38187991      -1.15090693      -0.30797052
O        0.18600000       0.94956000       4.59627000      -1.39025784       1.64574738      -0.06635175
Zn       2.22554000       1.41057000       7.45515000      -0.50441807      -0.94393206       0.76017462
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.64499023 magmom=18.4195328 free_energy=-84.65212836 stress="-0.005388488327640937 -0.014260191918536327 0.007405619209494834 -0.014260191918536327 -0.007259366551106274 0.04274313082649121 0.007405619209494834 0.04274313082649121 -0.013386527041750728" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.83981000       4.33252000       2.37521000       1.28219851       0.43543046       0.36065754
Cr       1.55604000      -0.07541000       5.46258000      -1.43724530       0.68421997      -1.35629790
Cr       0.37535000       1.31458000       2.72648000       0.47825434       1.16410038      -1.31141449
Cr       0.13747000       2.92552000       5.31615000      -0.39366168       0.78831959      -0.03680383
Cr       0.55471000       0.24563000       0.16549000      -1.02736651      -1.87690115      -0.72130264
O        1.94253000       1.49649000       0.95668000       0.47192914       0.27076010      -0.52839959
O        1.74413000       3.27367000       7.32820000      -0.36250079       0.30524085       0.89534176
O        0.34491000       5.55424000       1.97275000       0.14717024       0.57975496      -0.37557116
O       -0.03425000      -1.17272000       6.06684000       2.18732773      -0.11389560      -0.59472232
O        0.44122000       3.36000000       3.19993000      -1.30184589      -1.89814132       1.25444443
O       -0.01946000       1.00504000       4.55959000       0.31823362       0.05469798       1.60091720
Zn       2.15110000       1.40503000       7.47335000      -0.36249340      -0.39358622       0.81315099
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.24828586 magmom=18.370408 free_energy=-84.2561399 stress="-0.01394259556655241 -0.029696828497124454 0.017666766380517143 -0.029696828497124454 -0.06102128882094345 0.021376245686882518 0.017666766380517143 0.021376245686882518 -0.007162602069595746" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       1.97213000       4.28844000       2.33163000      -0.25594966      -0.64404830       0.93009400
Cr       1.51920000      -0.08952000       5.47626000       1.53181119       2.02664767      -1.89657434
Cr       0.48540000       1.39180000       2.72460000       0.05510945      -4.15423988      -0.95475935
Cr       0.03724000       2.92011000       5.31745000       0.00813370       1.34078571       0.40472632
Cr       0.46383000       0.25739000       0.19690000       0.67044141      -2.01997570      -2.05672817
O        2.16085000       1.55428000       0.86874000      -0.96336577      -0.19510683       0.68186442
O        1.66399000       3.44985000       7.37448000       0.34804033      -0.94348683       0.82217829
O        0.43260000       5.49406000       1.93983000       0.33649279       1.10619802       0.52291878
O        0.15728000      -1.15016000       5.98544000      -2.06244633      -1.44556034       0.46986921
O        0.48826000       3.10567000       3.14406000      -0.11063426       4.51900137       1.19935213
O       -0.13147000       1.10259000       4.64358000       0.75529700      -0.88216638      -0.09748425
Zn       2.05339000       1.37517000       7.50389000      -0.31292986       1.29195150      -0.02545705
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.6331339 magmom=18.0286615 free_energy=-84.63746114 stress="-0.027018359341921566 -0.015092360384041876 -0.0010231003740283763 -0.015092360384041876 -0.03431103073551977 0.00342601341745905 -0.0010231003740283763 0.00342601341745905 0.013218240102283736" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.10084000       4.23394000       2.34367000      -1.21051493       1.92054519       0.18387544
Cr       1.53870000      -0.01030000       5.39803000      -0.03704242      -0.48377762      -0.56719545
Cr       0.59137000       1.32074000       2.67923000       0.03033232       1.12060689       0.34060055
Cr      -0.07252000       2.96816000       5.35781000       0.25295510      -0.45192320      -0.95594122
Cr       0.39777000       0.15102000       0.10895000       1.41033080       1.37487552       1.00366219
O        2.25067000       1.51560000       1.02623000      -0.85940364       0.83822203      -0.33938951
O        1.63380000       3.52855000       7.63936000      -0.20138481      -2.90314609      -0.89043636
O        0.56349000       5.60189000       2.01409000      -0.29985338      -0.85556590      -0.45647904
O        0.01030000       4.82911000       5.88830000      -0.64338431       1.02555721       0.62312116
O        0.50049000       3.32827000       3.20258000       1.07220770      -1.86187987       1.17524649
O       -0.04875000       1.08358000       4.64631000       0.71725716       0.18822248      -0.56386378
Zn       1.93148000       1.39883000       7.51770000      -0.23149958       0.08826336       0.44679952
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.53527484 magmom=17.9983551 free_energy=-84.53690432 stress="-0.013550911440187706 -0.0006072276160878056 -0.0006871399230943015 -0.0006072276160878056 -0.024850231824079305 -0.0017498959625313242 -0.0006871399230943015 -0.0017498959625313242 0.018721981047896217" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.16717000       4.27253000       2.39026000      -0.57249898       0.74172957       0.79981855
Cr       1.57607000       0.05079000       5.29435000      -0.09723242      -1.22149103       0.34272804
Cr       0.67399000       1.28647000       2.63881000       0.29137263       2.07577611       0.02437119
Cr      -0.14625000       2.98394000       5.35734000       0.58173317      -0.75387403      -1.55187520
Cr       0.39889000       0.09222000       0.05261000       0.26611927       0.60940703       1.50373886
O        2.21996000       1.56047000       1.26477000      -0.15675965       0.39049889      -0.71748061
O        1.60441000       3.28683000       7.82094000       0.16305412       0.25355232      -0.90964647
O        0.60916000       5.57464000       2.05088000      -0.25214671      -0.16690922      -0.73059353
O       -0.06620000      -1.23156000       5.90316000       1.01391241       0.45755739       0.62608182
O        0.62829000       3.34826000       3.32174000       0.15994171      -1.51708736       0.42284705
O        0.13276000       1.07953000       4.51894000      -1.33378931       0.44942090       0.13718904
Zn       1.81334000       1.42543000       7.52699000      -0.06370624      -1.31858056       0.05282128
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.57295138 magmom=18.0009994 free_energy=-84.5749318 stress="-0.021155067980629966 -0.020140473241887415 0.018747367119239394 -0.020140473241887415 -0.00813461604095328 -0.0011383326197141324 0.018747367119239394 -0.0011383326197141324 0.0025592300915941563" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.18784000       4.35469000       2.49314000      -0.85709390      -1.07124824       0.85537477
Cr       1.60073000       0.04127000       5.22672000      -0.85979137      -0.73926873       0.81755079
Cr       0.74592000       1.35725000       2.60450000      -0.73538286       0.01237606       0.88868448
Cr      -0.16700000       2.96233000       5.27310000       0.47691401       0.19038807      -0.40736054
Cr       0.41814000       0.06531000       0.07641000       0.02452549      -0.04379312       0.75347218
O        2.18856000       1.66069000       1.40181000       0.92607955       0.28578890      -1.52811195
O        1.81674000       4.89130000       0.00362000       0.38406398       0.59271153      -1.16887131
O        0.58628000       5.50905000       1.99961000       0.65471142       1.72233934       0.28566532
O       -0.04405000      -1.12548000       5.99028000       1.06282692      -1.09175865      -0.45323037
O        0.75503000       3.16203000       3.38910000      -0.13189400       1.44956847      -0.14782914
O        0.09299000       1.09287000       4.45695000      -0.93972038      -0.36363904       0.14827680
Zn       1.70716000       1.37218000       7.52053000      -0.00523885      -0.94346461      -0.04362102
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.74864567 magmom=17.9991463 free_energy=-84.75019972 stress="-0.035204469799238754 -0.045619038519925964 0.02555519549995421 -0.045619038519925964 -0.013039688751398862 -0.0010030987714684796 0.02555519549995421 -0.0010030987714684796 -0.00027076037957874565" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.17072000       4.42137000       2.66470000       0.89439023       0.93099327      -0.94683699
Cr       1.58231000      -0.02398000       5.22297000      -1.16847319      -1.30750951       1.32182117
Cr       0.78685000       1.45163000       2.60034000      -0.11227341      -0.43377911       0.49741362
Cr      -0.14571000       2.94638000       5.14174000       0.28154670       0.24431019       1.25797785
Cr       0.44840000       0.02137000       0.14173000       0.97971154       1.85809424      -0.30961301
O        2.28931000       1.80214000       1.32515000      -0.05892899      -0.16748888      -0.57166216
O        1.67807000       3.41731000       7.71772000      -0.58937272      -2.46923969      -0.79683696
O        0.61809000       5.64650000       2.04197000       0.05631241      -0.27907856       0.66122952
O        0.17378000      -1.18846000       5.96815000      -0.89683583      -0.68762403      -0.50013637
O        0.83518000       3.23667000       3.37954000      -1.12045217       0.49479679       0.59260788
O       -0.09971000       1.02964000       4.46023000       1.52712703       1.17948093      -1.45971300
Zn       1.58638000       1.24174000       7.49366000       0.20724839       0.63704436       0.25374845
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.60531211 magmom=17.998895 free_energy=-84.60698528 stress="-0.01135788203607271 -0.028921089372071312 0.017042499219821348 -0.028921089372071312 -0.010723080861972345 0.000757416532138677 0.017042499219821348 0.000757416532138677 0.0011666295998419302" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.18929000       4.54399000       2.79340000       0.26539736       1.03854196      -1.25895702
Cr       1.52618000      -0.13528000       5.28859000       1.25713286       0.97706013      -0.94901896
Cr       0.81216000       1.52863000       2.61355000       0.55935262       0.57861029       0.09164904
Cr      -0.09592000       2.93626000       5.07956000      -0.17131721      -0.58198664       2.21401732
Cr       0.52111000       0.03162000       0.18044000      -0.09986210      -0.29971812      -1.24289287
O        2.39815000       1.87654000       1.22142000      -0.36911968      -0.76498213       0.43236592
O        1.69262000       3.32793000       7.48232000       0.10465226      -0.87038197       0.70186110
O        0.76179000      -0.35741000       2.17546000       0.26161740      -0.19510875      -1.05607082
O        0.11280000       4.73959000       5.82214000      -1.81776786       0.42976552       0.77280798
O        0.72299000       3.42581000       3.39458000       0.11051276      -1.05037363      -0.41465553
O       -0.09408000       1.07493000       4.32057000      -0.32765307      -0.43502547       0.45750884
Zn       1.47435000       1.13626000       7.46383000       0.22705465       1.17359879       0.25138501
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.68562084 magmom=17.9949218 free_energy=-84.68793863 stress="-0.004523516549867759 0.0013414879121921089 0.005033324937654715 0.0013414879121921089 -0.008447994817975564 -0.004631485607557307 0.005033324937654715 -0.004631485607557307 0.015057811646230209" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.21902000       4.71619000       2.83260000      -0.56852745      -0.75235848      -0.94482812
Cr       1.52090000      -0.20120000       5.31571000      -0.80528945       1.33396867      -1.30394982
Cr       0.85045000       1.61343000       2.61342000       0.36687099      -0.72643659      -0.27941878
Cr      -0.04117000       2.89452000       5.14399000      -0.27075411      -0.46607038       1.16909427
Cr       0.58466000       0.00480000       0.13711000      -0.57810592      -0.43837992      -0.80421092
O        2.43251000       1.78066000       1.27876000      -0.37392905       0.00809281      -0.20919057
O        1.70284000       3.15794000       7.44455000      -0.07928303      -0.48773822       0.27475275
O        0.83200000      -0.33243000       2.12248000      -0.01056443       0.87769320      -0.61942126
O       -0.12758000       4.73437000       5.75234000       0.91961446       0.41472217       1.00227778
O        0.60736000       3.44557000       3.33201000       1.34698952      -0.18133372       0.35287782
O       -0.08910000       1.07349000       4.30047000      -0.37127775      -0.63870884       0.56585394
Zn       1.38821000       1.09458000       7.43991000       0.42425621       1.05654929       0.79616292
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.46224878 magmom=18.0007273 free_energy=-84.46529976 stress="-0.016236508149151993 6.356279868142738e-05 0.003247916311125341 6.356279868142738e-05 -0.000795558069848475 -0.006444718969150995 0.003247916311125341 -0.006444718969150995 0.016983799318213096" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.22671000       4.86487000       2.80072000       0.65859163      -1.88320362      -0.74329015
Cr       1.46651000      -0.19278000       5.27412000      -1.20515040       1.03545604      -0.31910306
Cr       0.89932000       1.66776000       2.57575000      -0.47596576      -0.85808507       0.41933814
Cr       0.00683000       2.82046000       5.28185000      -0.31667850       0.68564805      -0.18901272
Cr       0.50882000       5.99488000       0.02191000      -0.94236125       0.76105495      -0.02080813
O        2.40012000       1.66230000       1.37074000       0.14366506       1.35771863      -1.31891586
O        1.71967000       3.04384000       7.55497000       0.35305277      -0.28983339      -0.47391201
O        0.89086000      -0.23698000       1.96479000      -0.66246828      -0.27241165       0.85725515
O       -0.19072000       4.79603000       5.84251000       1.23586773      -1.48986208       0.67198465
O        0.69015000       3.48397000       3.31519000       0.28004934       0.32794898       1.00658359
O       -0.11743000       0.97780000       4.46059000       0.43496717       0.36711413      -0.72577640
Zn       1.31656000       1.09511000       7.44221000       0.49643052       0.25845503       0.83565679
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.57329627 magmom=17.9903091 free_energy=-83.58091964 stress="-0.04354180817790648 -0.009966895498716294 0.004300730856102129 -0.009966895498716294 -0.002313729823462919 -0.0018622603596039193 0.004300730856102129 -0.0018622603596039193 -0.023404581993760675" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.26517000       4.91730000       2.70415000       0.01805671      -2.57169106       0.65668747
Cr       1.33403000      -0.11929000       5.21920000       2.14111147      -1.83062407       1.51740244
Cr       0.92357000       1.69234000       2.51647000      -1.03740724       0.39908652       0.70428262
Cr       0.04183000       2.75973000       5.42393000      -0.13030182       0.15008608      -1.52038400
Cr       0.28155000       4.22333000       7.75132000       0.59940976       1.07837610       3.86011296
O        2.36992000       1.80730000       1.31606000       0.43077186       0.99367624      -0.96871616
O        1.80251000       3.01450000       7.66604000      -0.17814976      -0.44435457      -0.38116269
O        0.83409000      -0.22912000       1.94549000       0.44730040       0.76244004      -0.36814591
O        0.01892000       4.62852000       6.01020000      -1.14251603       1.01118637      -2.65961471
O        0.85026000       3.62558000       3.45544000      -0.46967871      -0.83180457       0.13761764
O       -0.07532000       0.91388000       4.60182000      -1.28970101       1.47571276      -1.68816607
Zn       1.25867000       1.10178000       7.48069000       0.61110437      -0.19208983       0.71008640
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.50937157 magmom=18.0023739 free_energy=-83.51748091 stress="-0.02557591581228995 -0.026067522449020625 0.007166224797530138 -0.026067522449020625 -0.009640585906370007 -0.025700155335833 0.007166224797530138 -0.025700155335833 0.004355159231143863" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.30779000       4.81350000       2.62637000      -0.00793419      -1.35813090       1.02212341
Cr       1.27778000      -0.10746000       5.24434000       1.84033218      -0.09812262      -0.39080462
Cr       0.89220000       1.75120000       2.46159000      -0.14898855       0.78483903       0.99329070
Cr       0.07586000       2.69362000       5.48473000      -0.06073696       0.06476298      -1.85472075
Cr       0.29302000       4.16580000       7.77928000       0.94934510       2.17580211       0.90058460
O        2.39862000       2.18492000       1.20631000       0.31988750      -0.53379501       1.31910942
O        1.84810000       3.02114000       7.75876000      -0.71746219      -0.58489235      -0.45509049
O        0.83634000      -0.16957000       1.92883000       0.61383193       0.46372149      -0.45179863
O        0.10041000       4.55986000       5.84181000      -1.68800022       0.85824605       1.45948026
O        0.94216000       3.66965000       3.55477000      -0.79785352      -1.21086295      -0.98052552
O        2.83818000       1.03739000       4.50616000      -0.31102025      -0.69280155      -0.96713587
Zn       1.22163000       1.09363000       7.54415000       0.00859916       0.13123370      -0.59451250
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.62304192 magmom=18.0057856 free_energy=-83.62455743 stress="-0.012162542529343593 0.0007702191156576888 0.004515020389192787 0.0007702191156576888 0.012334544826981911 -0.04428543686062006 0.004515020389192787 -0.04428543686062006 0.0016661565556156193" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.35204000       4.60570000       2.60167000       0.44715443       1.55350164      -0.37734956
Cr       1.30915000      -0.10576000       5.27475000       0.74236107      -0.58360383      -0.94451330
Cr       0.84597000       1.86695000       2.43819000       1.43548370      -1.79890273       2.24483231
Cr       0.11313000       2.60588000       5.44407000      -0.24054093       1.31994143      -0.96543792
Cr       0.56514000       5.86312000       0.01621000      -1.35823984       1.61180664      -1.45216833
O        2.47361000       2.53370000       1.41508000      -1.39741724      -0.32417155      -0.81046665
O        1.79641000       3.05918000       7.81657000       0.87648133      -0.82856838      -0.69855638
O        0.93878000      -0.06705000       1.86516000      -0.18147899      -0.42581613       1.44495542
O       -0.07568000       4.61939000       5.78543000      -0.53550570       0.13987496       1.05686057
O        0.89386000       3.55558000       3.37435000      -0.57552336      -0.22067696       0.83739161
O        2.67832000       1.12255000       4.26960000       0.32136614      -0.80836480      -0.27456348
Zn       1.18199000       1.08074000       7.58065000       0.46585939       0.36497970      -0.06098430
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.11107025 magmom=17.9998742 free_energy=-83.11572277 stress="-0.010008997860668322 0.005414046171556769 0.014001932501548086 0.005414046171556769 0.020362685428345503 -0.040914739591736284 0.014001932501548086 -0.040914739591736284 -0.002954614821202614" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.39865000       4.48563000       2.56895000      -1.38266473       3.45704543      -1.07696480
Cr       1.36681000      -0.13097000       5.26788000      -0.46849496      -0.68830957      -0.77695322
Cr       0.86353000       1.87083000       2.48913000      -0.09235432      -2.81025874       1.36805553
Cr       0.11624000       2.56684000       5.36195000      -0.53939984       1.45715434      -0.05637077
Cr       0.57236000       5.96085000       0.03780000      -0.65412414       0.71114979      -0.71931022
O        2.35265000       2.75599000       1.60767000       0.09874351      -1.44970608      -1.63503296
O        1.85487000       3.09128000       7.78258000      -0.13570542      -0.49361767      -0.48629280
O        0.96738000      -0.10651000       1.97464000      -0.19589501      -0.63729144       0.02716888
O        2.74800000       4.71381000       5.85843000       1.12508362      -0.13392223       0.04726449
O        0.80307000       3.56635000       3.30187000       1.31969922       0.14760173       2.93744383
O        2.64353000       1.09849000       4.12395000       0.27481596      -0.23430533       0.26138108
Zn       1.16242000       1.07405000       7.58967000       0.65029611       0.67445978       0.10961096
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.8003264 magmom=18.0043645 free_energy=-83.80955675 stress="0.008771026800393067 -0.014574603471832162 0.033070073862108876 -0.014574603471832162 0.052114545965792694 -0.01825367108739676 0.033070073862108876 -0.01825367108739676 0.019392600395383326" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.38844000       4.52673000       2.48772000      -0.44107777      -0.02602261       1.14576967
Cr       1.40939000      -0.20393000       5.23470000      -0.50530889       0.30168421      -0.97840620
Cr       0.89121000       1.71118000       2.60749000      -0.34470145       0.11015256       1.08417173
Cr       0.06860000       2.59640000       5.26937000      -0.54785456       2.07906709       0.58901518
Cr       0.53627000       6.08292000       0.01590000       0.04399224      -0.23277496      -0.53035455
O        2.19551000       2.73633000       1.60526000       0.90754977      -0.78267571      -0.50554546
O        1.90243000       3.15305000       7.66803000      -0.74875488      -0.29246471      -0.24413003
O        0.92390000      -0.27116000       2.04348000       0.14763710       0.29358175      -1.18444197
O       -0.20602000       4.83382000       5.89432000       0.89199766      -1.04120930       0.75752101
O        0.86907000       3.69020000       3.69063000      -0.06562584      -0.67710696      -0.82137529
O        2.69198000       1.05522000       4.11274000       0.00457385      -0.55799374       0.52094960
Zn       1.17608000       1.08668000       7.58817000       0.65757278       0.82576238       0.16682633
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.68957692 magmom=17.9849961 free_energy=-83.69532508 stress="-0.015748721097553542 -0.036015731119074385 0.058862998682947705 -0.036015731119074385 0.054425519981972766 0.0053934431559020295 0.058862998682947705 0.0053934431559020295 -0.02197921771721811" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.35157000       4.57376000       2.45350000      -0.49830991      -1.42784406       1.19273055
Cr       1.44251000      -0.27624000       5.17969000       1.05562259       0.68776247      -0.35118014
Cr       0.90472000       1.55768000       2.75282000       0.15092953       0.89090510      -0.87216421
Cr      -0.02214000       2.71676000       5.20760000      -1.42456354       1.07976063       2.32310074
Cr       0.39365000      -1.58683000       7.82610000       0.20774907      -0.70970783       0.22240726
O        2.18776000       2.54355000       1.65527000       0.74326871      -0.45202447      -0.18987642
O        1.82468000       3.26949000       7.53569000      -0.49252433      -0.78910276      -0.00226158
O        0.88435000      -0.35933000       1.90963000       0.37375928       1.27262724      -0.00035261
O        0.09578000      -1.24475000       5.97401000      -1.71548516      -0.99044006      -0.34541862
O        0.93653000       3.68530000       3.93047000       0.98513427       0.14518336      -2.64922227
O        2.75478000       0.97819000       4.22135000      -0.12337483      -0.41284549       0.27522735
Zn       1.22159000       1.12724000       7.57941000       0.73779433       0.70572587       0.39700995
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.38534617 magmom=18.0014281 free_energy=-84.38803237 stress="-0.006525978118928747 -0.019172020444701277 0.04815309909557757 -0.019172020444701277 0.05194537097192425 0.00044272281269827906 0.04815309909557757 0.00044272281269827906 -0.015097103743732274" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.30009000       4.54095000       2.46714000       0.57779382      -0.23693877       0.07312819
Cr       1.50621000      -0.31614000       5.14298000      -0.59164806       0.10945591       0.62235758
Cr       0.92043000       1.47637000       2.80977000      -0.42101568       1.29757144      -0.63789330
Cr      -0.16464000       2.88394000       5.24250000      -0.20947317      -0.14758409       0.21844812
Cr       0.36594000      -1.57361000       7.78304000      -0.83047737       0.11757117       0.29763565
O        2.30082000       2.33212000       1.79975000       1.15369932      -0.27367588      -0.56366786
O        1.68371000       3.30855000       7.45019000       0.71149171      -1.59944866       0.01877142
O        0.87247000      -0.29053000       1.83038000      -0.07604427       0.12666606       1.02086573
O       -0.04521000       4.73062000       5.90438000      -0.51080821       0.52762904      -0.74893505
O        1.09042000       3.65117000       3.77697000      -0.89034951      -1.01272347      -0.16714069
O        2.83491000       0.90276000       4.39033000       0.53418848       0.90737012      -0.49893442
Zn       1.29598000       1.18580000       7.57717000       0.55264294       0.18410715       0.36536462
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.16149253 magmom=17.9994894 free_energy=-84.16458681 stress="-0.03261525574122271 -0.0026043369912092033 0.009712249996651556 -0.0026043369912092033 -0.008634284529187908 -0.0002870704290831205 0.009712249996651556 -0.0002870704290831205 0.01165820463081869" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.27999000       4.49508000       2.47434000       0.85799503       0.31290432      -0.20134590
Cr       1.53410000      -0.31548000       5.15010000      -1.28601401       2.56450746      -0.50235772
Cr       0.92152000       1.47683000       2.80143000       1.76565750       0.56818131       1.47088588
Cr       2.70495000       2.99740000       5.27974000       0.21153335      -3.08810461      -1.16556214
Cr       0.31454000      -1.58077000       7.76199000      -0.25166208       0.31653466       0.40360302
O        2.53026000       2.14747000       1.90139000      -1.49762141       0.90011602      -2.28843138
O        1.64260000       3.17479000       7.39424000       0.29060620      -0.33878696      -0.35176032
O        0.82944000      -0.27053000       1.92043000       0.24136488      -0.71932636      -0.48152948
O       -0.13821000       4.75557000       5.70682000       1.31961812       0.71024412       2.18645824
O        1.10296000       3.48077000       3.61239000      -1.48146576      -0.96577859       1.02298534
O       -0.01202000       0.95636000       4.52386000      -0.42921077       0.48971804      -0.27655534
Zn       1.38771000       1.23235000       7.58228000       0.25919895      -0.75020941       0.18360980
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.73971383 magmom=18.0626134 free_energy=-84.74475048 stress="0.0010292192250169177 -0.01858054724025093 0.0031310379735132884 -0.01858054724025093 -0.0045237118092392534 -0.0012033860343295306 0.0031310379735132884 -0.0012033860343295306 0.02774224158120982" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.29212000       4.46540000       2.47428000      -0.51706790      -1.15410930       0.82956233
Cr       1.51026000      -0.16915000       5.15882000       0.90528340       0.70439950       0.81748735
Cr       0.98474000       1.51267000       2.82859000      -0.13643992      -0.67668476      -0.95308025
Cr       2.58839000       2.96255000       5.25731000       0.81737088       0.14453978       0.19459915
Cr       0.25173000      -1.58898000       7.76351000       0.45728969      -0.14816299       0.50086254
O        2.53492000       2.09752000       1.71098000      -0.52012373      -0.00050997      -0.67357374
O        1.68840000       3.11142000       7.27571000      -0.13284476       0.26163165       0.01692849
O        0.81790000      -0.41182000       1.95847000       0.68362744       0.64250075      -0.49042265
O       -0.07086000       4.84874000       5.80227000      -0.54000382      -0.54385711       0.03172250
O        0.90568000       3.21366000       3.62892000       0.23310437       2.34414040       0.14117882
O        0.07785000       1.08088000       4.60529000      -1.45817258      -0.61770796      -0.81797988
Zn       1.48965000       1.21972000       7.58938000       0.20797694      -0.95617999       0.40271535
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.45655452 magmom=18.2248792 free_energy=-84.46738782 stress="-0.0015620968546840503 -0.02986817099235006 0.008230373292687108 -0.02986817099235006 0.012590550909379493 0.01695543106629259 0.008230373292687108 0.01695543106629259 0.017446108991431366" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.28701000       4.40194000       2.50937000       0.10302963      -0.66445387       0.96769272
Cr       1.51533000       0.03717000       5.23642000      -0.80825329      -2.53012763       1.42393310
Cr       1.04089000       1.52123000       2.79669000      -1.28909258      -0.50580127      -0.65853256
Cr       2.53038000       2.93358000       5.24139000       0.73702661       1.67276000       0.70168622
Cr       0.21237000      -1.62225000       7.78262000       0.94644852      -0.56672232       0.06082427
O        2.38174000       2.06866000       1.45542000       0.42458952      -0.18356552       0.35849849
O        1.74142000       3.20620000       7.14484000      -0.92988210      -1.01396413       1.15317448
O        0.78297000       5.54421000       1.90394000      -0.25978074       1.18913818      -0.41840781
O        0.03176000      -1.22758000       5.86190000      -0.30185455       1.15431219      -0.78335824
O        0.73849000       3.29366000       3.70553000       0.84463818       0.82679610      -1.44111746
O       -0.06501000       1.08768000       4.57377000       0.50351640       0.18876586      -1.34411323
Zn       1.60626000       1.14088000       7.60486000       0.02961440       0.43286240      -0.02027996
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.47061933 magmom=18.0008937 free_energy=-84.47456129 stress="-0.00691376225079916 -0.022959183502273713 0.010404216553651011 -0.022959183502273713 0.022936945879069467 0.017231673556823382 0.010404216553651011 0.017231673556823382 0.0007527238847099272" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.28685000       4.33528000       2.58080000      -0.49779582       1.84392729      -0.86241759
Cr       1.48636000       0.11754000       5.40222000      -1.21526484      -0.75690681      -1.85984519
Cr       1.00526000       1.50006000       2.68844000      -1.91982989      -0.65815803       1.16811450
Cr       2.53976000       3.00553000       5.26988000       0.92388942       1.02949752      -0.45152524
Cr       0.11748000       4.39054000       7.78546000       0.68982672       0.11146519      -0.16941675
O        2.30786000       1.97866000       1.46228000       1.74974683       0.22298134      -0.28929665
O        1.68915000       3.21286000       7.17876000      -0.49449006      -0.80115853       0.23991128
O        0.79935000       5.54222000       1.81082000      -0.44647308       0.49314304       0.23072421
O       -0.05702000      -1.05904000       5.75320000       0.33932344      -1.19722520       1.30661921
O        0.70095000       3.52405000       3.58532000       0.99308568      -1.78816902       0.37993608
O        2.84377000       1.11494000       4.35661000      -0.06241256       0.57694529       0.00215410
Zn       1.72561000       1.06543000       7.59935000      -0.05960584       0.92365791       0.30504203
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.38078082 magmom=18.0005504 free_energy=-84.38248726 stress="-0.02425564992990316 -0.016721393903889877 -0.005185670894293455 -0.016721393903889877 0.007098149231712969 0.006220498439818452 -0.005185670894293455 0.006220498439818452 -0.004804525318910458" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.27579000       4.38012000       2.60849000      -0.02097650       1.81607617      -1.24363075
Cr       1.39286000       0.12372000       5.47286000      -0.46118573       0.49352490      -3.16156169
Cr       0.87122000       1.44370000       2.61119000       1.92643767      -0.11326893       2.28756705
Cr       2.61186000       3.13422000       5.28199000       0.38382152      -0.73071600      -1.38785405
Cr       0.16238000       4.30395000       7.77380000      -0.56804287       1.07154159       0.30229690
O        2.47710000       1.91080000       1.57207000      -1.67573900       0.84676559      -2.19979393
O        1.60715000       3.14889000       7.24390000       0.79303092      -0.89740930      -0.57832665
O        0.71070000       5.59686000       1.79462000       0.28398576       0.11005570       0.87098146
O       -0.11634000      -1.04967000       5.81144000       0.28682879      -0.96424485       0.81864751
O        0.78625000       3.47941000       3.45478000      -0.18836670      -1.42974005       1.16606395
O        2.73114000       1.25588000       4.20616000      -0.98091822      -0.93921871       1.66085135
Zn       1.84386000       1.02923000       7.59790000       0.22112435       0.73663387       1.46475885
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.67067196 magmom=18.2242338 free_energy=-84.67724783 stress="0.004341386941801017 -0.03458971547239794 0.002206329660605668 -0.03458971547239794 -0.015552483425677511 0.0075132198433836995 0.002206329660605668 0.0075132198433836995 -0.0035244616271959024" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.25513000       4.51867000       2.57802000      -0.76007998      -1.70614837       0.68741272
Cr       1.27460000       0.12601000       5.37587000      -0.70083624      -0.79400110      -0.06841871
Cr       0.80334000       1.38751000       2.65087000       0.93275011       2.04121594       1.10024509
Cr       2.70996000       3.20997000       5.21466000      -0.45146812      -2.57419096      -1.04295861
Cr       0.18753000       4.25154000       7.78218000      -0.11015883       0.68771202       0.62666680
O        2.43328000       1.95770000       1.45214000      -0.76476929      -0.99263511       1.33898003
O        1.67332000       3.04479000       7.22658000       0.27596003      -0.44748030      -0.04364952
O        0.65177000       5.63854000       1.91798000       1.08677286       0.19900270      -0.36759838
O       -0.11202000      -1.15083000       5.96807000      -0.00991515       1.69009765      -0.48874658
O        0.84058000       3.27361000       3.44381000      -0.44627390       1.27654741      -0.05098269
O        2.46748000       1.24947000       4.36748000       1.18939859      -0.29137873      -0.77462901
Zn       1.96940000       1.02384000       7.64286000      -0.24138008       0.91125884      -0.91632114
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.67950733 magmom=18.4746012 free_energy=-84.68504928 stress="-0.024852341990933637 -0.047360589815691814 0.03164311229599987 -0.047360589815691814 -0.025622317993569368 0.019918461357940197 0.03164311229599987 0.019918461357940197 0.001334603789769643" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.20722000       4.57503000       2.58069000       0.66046069      -1.86340132       0.72359083
Cr       1.13431000       0.08184000       5.28493000       0.60267833       0.21883235       0.61502006
Cr       0.79931000       1.43822000       2.73855000      -0.91062475       0.74781198       0.52226146
Cr       2.77894000       3.16238000       5.09774000      -0.98580201      -0.67059472       1.68255603
Cr       0.19956000       4.22759000       7.81129000       0.50636839       1.02561216       0.04048057
O        2.22290000       1.84546000       1.59910000       1.20112237       0.30445051      -0.78811114
O        1.82867000       3.00589000       7.21779000      -0.26777725      -0.70661098      -0.15347805
O        0.73350000       5.65330000       1.98332000      -0.75149106       0.58800805      -0.58095252
O       -0.10555000      -1.08285000       5.96823000      -1.64844953      -1.35044517      -0.13029573
O        0.78137000       3.32249000       3.43489000      -0.01515435       0.99432769      -0.57621437
O        2.43006000       1.20544000       4.47769000       1.75337395       0.59178895      -1.60696819
Zn       2.07337000       1.04626000       7.63853000      -0.14470476       0.12022051       0.25211105
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.27036068 magmom=18.1125713 free_energy=-84.27531141 stress="-0.03607546440238257 -0.027410340919886676 0.013774267539230842 -0.027410340919886676 -0.034097640360475294 0.01719178622532051 0.013774267539230842 0.01719178622532051 -0.015085715380075531" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.18274000       4.54787000       2.61666000       0.06231532       1.01376687      -1.04490662
Cr       1.02295000       0.04063000       5.26917000       1.93159134      -0.20977757       0.41075853
Cr       0.74753000       1.54268000       2.82402000       0.87373503      -0.47830942      -1.18122959
Cr       2.79489000       3.07631000       5.06994000      -0.65144896       0.32373380       2.04525595
Cr       0.24271000       4.23990000       7.82853000       0.68893875       1.23468759      -0.34875694
O        2.25655000       1.74178000       1.75683000       0.30012174       1.47340737      -2.33311279
O        1.93923000       3.03354000       7.22896000      -0.95835066      -1.27622283       0.05246919
O        0.80637000      -0.40226000       1.93451000      -0.44243531       0.06492655       0.17498003
O        2.71611000      -1.21733000       5.80772000      -0.34612021       0.78941174       0.05178401
O        0.66539000       3.54587000       3.36434000       0.45618476      -1.68198042       0.78164812
O        2.69142000       1.22454000       4.39188000      -1.74071796      -0.92927880       0.78368159
Zn       2.15959000       1.06063000       7.61104000      -0.17381383      -0.32436488       0.60742854
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.48305372 magmom=18.1079559 free_energy=-84.4881347 stress="-0.008713748115378816 0.004270069841977812 -0.008394289421901917 0.004270069841977812 -0.027621099144427112 0.013521650664945217 -0.008394289421901917 0.013521650664945217 0.007115127684429635" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.15649000       4.57513000       2.59860000      -1.20027620       0.06922321      -0.26501501
Cr       1.00428000      -0.01755000       5.30427000       0.94082038      -0.53368240       0.13787945
Cr       0.72525000       1.62363000       2.82172000       1.43176774      -0.85026086      -1.81362952
Cr       2.76772000       3.00233000       5.17853000      -0.54293850       0.03382850       1.05268161
Cr       0.32211000       4.29761000       7.81860000      -0.29482047       0.22039811      -0.36296977
O        2.37814000       1.91730000       1.57529000      -1.36513459       0.40699407      -0.04114466
O        1.92058000       3.00046000       7.28117000       0.18121921      -0.34270811      -0.14689763
O        0.57118000       5.67981000       1.90118000       1.05659032       0.82410711       0.33075237
O        2.38889000       4.83625000       5.55256000       0.91917018       0.59260707       0.84476052
O        0.60002000       3.51681000       3.40522000       0.72688519      -1.06357861       0.66637591
O        2.72847000       1.12190000       4.46194000      -1.71204307       0.79211386      -0.60410560
Zn       2.23941000       1.04069000       7.59596000      -0.14124020      -0.14904195       0.20131233
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.23311121 magmom=18.0047468 free_energy=-84.23442294 stress="0.00041273643081236004 -0.0003710471943493735 0.0036203429538896443 -0.0003710471943493735 -0.012509731586266823 -0.01294183826602496 0.0036203429538896443 -0.01294183826602496 0.023625734197206934" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.07286000       4.62491000       2.55514000       0.41922259      -1.61496098       1.41521982
Cr       1.01333000      -0.09727000       5.36480000      -0.56582103       2.10897737      -1.07560646
Cr       0.77551000       1.66309000       2.67446000      -0.52767187      -0.80589836       0.66191901
Cr       2.69633000       2.93588000       5.36521000      -0.33504372       0.29693574      -0.78379182
Cr       0.40061000       4.34755000       7.79091000      -0.59958985      -0.01909546       0.23068015
O        2.27720000       2.17903000       1.51154000      -0.05562745      -0.39349554       1.29229464
O        1.92295000       3.04671000       7.32498000       0.77386206      -0.43214496      -0.17852246
O        0.69136000      -0.34873000       1.93132000      -0.05122092       1.11485500      -0.33366222
O        2.38638000       4.86710000       5.33254000       0.80685217      -1.54642523       1.03475124
O        0.62898000       3.32851000       3.57301000       0.24044500       1.12019469      -0.71537377
O        2.51519000       1.12424000       4.54545000       0.01870949      -0.02831258      -0.79401425
Zn       2.31924000       0.99446000       7.56291000      -0.12411647       0.19937032      -0.75389388
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.36691385 magmom=18.00111 free_energy=-83.36896517 stress="-0.01363257329213426 -0.022128112138034766 0.010643227643332743 -0.022128112138034766 -0.014386084343492126 -0.023032798526028773 0.010643227643332743 -0.023032798526028773 0.01653520466849144" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.01295000       4.60335000       2.58509000       1.20091178      -1.03400701       1.29620280
Cr       0.99891000      -0.07860000       5.37088000       0.32966536       0.47622427      -1.41790545
Cr       0.77735000       1.66296000       2.56106000      -1.50755510       0.02432495       3.45232980
Cr       2.60682000       2.88687000       5.47735000       0.37685910      -0.35504770      -2.54949383
Cr       0.45927000       4.36765000       7.78050000      -0.24161099       0.42482883       0.33758192
O        2.21571000       2.36800000       1.70727000       1.38846658       0.66119133      -2.46352473
O        2.01265000       3.14070000       7.32952000      -0.03854007      -1.16994428       0.78217163
O        0.72990000      -0.22178000       1.93166000      -0.65103096      -0.35682814      -0.46271564
O        2.50966000       4.72211000       5.27788000      -0.96615117       1.75297689       1.30594638
O        0.68705000       3.33283000       3.60535000      -0.19814912       0.32652943      -0.76540972
O        2.34373000       1.16375000       4.55817000       0.63345847      -0.77023012      -0.37750940
Zn       2.38266000       0.94430000       7.49679000      -0.32632388       0.01998155       0.86232624
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.42104789 magmom=18.0001374 free_energy=-83.4279652 stress="-0.0051832394582398845 -0.033170440324777464 0.003930164164332812 -0.033170440324777464 0.003492125435712762 -0.01863047057514522 0.003930164164332812 -0.01863047057514522 0.006282401758536509" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.01414000       4.51544000       2.69954000       2.03022870       1.38656867      -1.19708017
Cr       0.99770000      -0.02042000       5.31056000      -0.40861119      -0.62920667      -0.59298519
Cr       0.70559000       1.68564000       2.59171000       0.70215944       0.48808767       0.35307052
Cr       2.50046000       2.82699000       5.45732000       0.20340738       1.98674277      -0.91522101
Cr       0.52980000       4.39085000       7.79442000       0.00708353      -0.04926180      -0.00791461
O        2.34166000       2.64446000       1.62512000      -0.98276196      -1.33697722      -0.72052918
O        2.11420000       3.16083000       7.41114000      -0.33430641      -1.13657788      -0.09488401
O        0.68534000      -0.21998000       1.88162000       0.00260092      -0.25206219       0.81527942
O        2.48285000       4.81141000       5.42392000      -0.70741703      -0.35396137       0.70045099
O        0.70880000       3.44091000       3.46850000      -1.60733518      -0.81942736       1.73871811
O        2.30100000       1.13764000       4.52938000       1.36203473       0.18960078      -1.30868550
Zn       2.43516000       0.86416000       7.45141000      -0.26708295       0.52647460       1.22978064
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.15138546 magmom=17.9981942 free_energy=-83.15815882 stress="0.00321052188829942 0.005165371833891636 -0.02156600298707842 0.005165371833891636 0.027779828785528114 -0.004786106045019629 -0.02156600298707842 -0.004786106045019629 0.010652342955471492" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.11861000       4.43921000       2.78784000      -1.40839358       2.92331970      -2.86734233
Cr       0.98085000       0.03677000       5.20965000      -0.61756358      -0.25408767      -0.79045448
Cr       0.63089000       1.76376000       2.64025000       0.45334209      -0.67269464      -0.71359200
Cr       2.33793000       2.81898000       5.41443000       0.48159427       2.23477218       0.20760705
Cr       0.63280000       4.38249000       7.83404000       0.05728581      -0.78621859       0.25621937
O        2.34784000       2.77176000       1.48015000      -0.91867933      -1.41020281       0.92864342
O        2.21878000       3.14810000       7.41612000      -0.38443727      -0.90156164      -0.19061401
O        0.65480000      -0.31051000       1.94044000       0.53938365       0.46266659       0.64852759
O        2.43130000      -1.17631000       5.66131000       0.50232432      -0.44426688      -0.27970883
O        0.52234000       3.52915000       3.51605000       1.92146685      -1.47872555       2.18554169
O        2.49665000       1.20271000       4.26993000      -0.46859767      -0.70272217      -0.06220110
Zn       2.48868000       0.76243000       7.43907000      -0.15772558       1.02972148       0.67737363
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.27823147 magmom=17.9978088 free_energy=-83.28251629 stress="0.009842034589249201 0.001394346241854736 -0.0054988301511982715 0.001394346241854736 0.027420532567791173 0.002370104282325576 -0.0054988301511982715 0.002370104282325576 -0.0003663355228008081" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.18918000       4.48666000       2.73409000      -0.71758867       0.96990385       0.04385150
Cr       0.93300000       0.07594000       5.09673000      -0.65074932      -0.39173268      -0.59129019
Cr       0.58226000       1.82927000       2.62516000       2.27101163      -0.28097883      -0.38244262
Cr       2.20142000       2.87475000       5.43242000       0.36710718       1.66613922      -1.36749968
Cr       0.94680000       5.95732000       0.03580000      -0.08986601      -0.24616361       0.06379441
O        2.19968000       2.65477000       1.63252000      -0.55923176      -0.39717386      -0.62183757
O        2.27032000       3.12851000       7.30658000       0.11389532      -1.14999668       1.69660859
O        0.73752000      -0.34501000       2.07004000       0.43731897       0.33294139      -0.70528688
O        2.32109000      -1.09997000       5.72892000       0.58526015       0.04285860      -0.25390885
O        0.56220000       3.46941000       3.81273000       1.05915766       0.28016574      -0.92952114
O        2.58492000       1.24229000       4.03545000      -2.51625832      -1.64462035       2.40855084
Zn       2.53366000       0.69535000       7.44722000      -0.30005684       0.81865721       0.63898158
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.53664014 magmom=17.999113 free_energy=-83.53941134 stress="-0.02124193895240242 0.003015262891295836 0.0004200069338572638 0.003015262891295836 0.02115076709400452 0.013598901473871763 0.0004200069338572638 0.013598901473871763 0.0035967590746160015" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.20785000       4.57315000       2.67575000       0.80552660      -0.63025765       1.39040375
Cr       0.85753000       0.08270000       5.00271000      -0.94442612      -0.53619630       0.20407272
Cr       0.61415000       1.85065000       2.60388000      -0.90054673      -1.71418471       3.19534962
Cr       2.12406000       2.97263000       5.42194000      -0.04983794       1.41156106      -1.62734908
Cr       1.02659000       5.85304000       0.09100000      -0.47861907       0.40281404      -0.41713199
O        2.05023000       2.58997000       1.79623000       1.91434204       0.78242342      -2.23660553
O        2.28840000       3.04000000       7.35839000       0.74731974      -0.97587225       0.86605113
O        0.87822000      -0.38327000       2.05697000      -0.86282162       1.11181436      -0.80716273
O        2.31639000      -0.98237000       5.62444000       0.30421290      -1.38698659       0.86834673
O        0.79493000       3.45246000       3.91621000      -0.46843788       0.00848674      -1.44562817
O        2.31669000       1.11638000       4.16876000       0.24463199       1.22173378      -0.41779200
Zn       2.55909000       0.66234000       7.46782000      -0.31134394       0.30466407       0.42744554
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.9943374 magmom=18.0003008 free_energy=-83.99692558 stress="0.0013974396398831787 -0.005154428714529899 0.0003317374833085569 -0.005154428714529899 0.014664808795092863 0.004957445900086873 0.0003317374833085569 0.004957445900086873 -0.004906860047723398" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.24782000       4.60452000       2.68052000       0.72718363      -0.69352895       0.58927395
Cr       0.74660000       0.04653000       4.95873000       0.00200177      -0.53615563       0.98911040
Cr       0.62633000       1.79934000       2.69510000       0.92567413       0.64442743       0.39022404
Cr       2.06992000       3.11887000       5.35620000       0.33378122      -0.74266792       0.18522677
Cr       1.07108000       5.76721000       0.10973000      -0.05521975       0.28601896      -1.66411491
O        2.16837000       2.72155000       1.72725000       0.27306960      -1.65823813      -0.33135447
O        2.37075000       2.93039000       7.45954000       0.27119799      -0.26824074      -0.79412235
O        0.89800000      -0.35931000       1.96008000      -0.84025622       1.10010663       1.15114687
O        2.32388000      -1.05400000       5.55860000      -1.09357854      -0.18815574       0.71527260
O        0.93073000       3.46856000       3.80230000      -1.48106840       0.53564011      -1.07035410
O        2.13998000       1.20206000       4.26529000       1.19318026       1.03801215      -0.93248203
Zn       2.56777000       0.64031000       7.50005000      -0.25596569       0.48278182       0.77217323
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.24004611 magmom=18.0008594 free_energy=-84.24104913 stress="-0.0050056579692165735 -0.005484340843528554 -0.010208772115169788 -0.005484340843528554 -0.017724488543479317 -0.007603007578476332 -0.010208772115169788 -0.007603007578476332 0.00316931400950324" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.31638000       4.57966000       2.69428000      -0.25940915       0.80713469      -0.90682811
Cr       0.62877000      -0.02219000       4.99137000       0.29738855       1.69365588       0.28518573
Cr       0.68194000       1.78234000       2.78380000       1.21168093       0.66127369      -0.58377502
Cr       2.02603000       3.21852000       5.28405000      -0.06056380      -2.96243979      -0.24155246
Cr       1.10950000       5.67789000       0.05779000       0.34181446       0.81170279       0.46636594
O        2.38107000       2.66504000       1.69148000      -0.96929372      -1.40259816      -0.37190477
O        2.46600000       2.89365000       7.36846000      -0.37144323      -0.63042026      -1.19366234
O        0.81420000      -0.24280000       2.02591000       0.40352160       0.55172605       0.05464864
O        2.14891000      -1.08441000       5.55631000      -0.29227783       1.90980559       0.86211771
O        0.84988000       3.59811000       3.57967000      -0.44618139      -0.32190468       1.03819773
O        2.17763000       1.43866000       4.25477000       0.20224146      -1.63105813       0.01697355
Zn       2.56562000       0.63219000       7.56384000      -0.05747789       0.51312234       0.57423340
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.25834277 magmom=18.035561 free_energy=-84.2605772 stress="-0.03450389190699643 0.012992297927556927 -0.03096949135060054 0.012992297927556927 -0.006199118137824721 0.016044696531125415 -0.03096949135060054 0.016044696531125415 -0.022218568519758543" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.36390000       4.58689000       2.64670000      -1.88413449       2.22305189      -1.22570655
Cr       0.50275000      -0.00077000       5.06174000      -0.60022445       2.47725627      -0.23676111
Cr       0.80560000       1.80746000       2.82326000       0.71167663      -0.62279795      -0.25282877
Cr       1.98096000       3.19241000       5.21495000      -0.36236547       0.53588072      -0.79226888
Cr       1.15989000       5.60614000       0.01352000      -0.10081680       0.43221742       1.02887387
O        2.42583000       2.40219000       1.71556000      -1.31886308       0.22573216      -0.66024295
O        2.45340000       2.90061000       7.06185000       0.36849868      -0.56786122       0.98846174
O        0.81955000      -0.12544000       2.11349000       0.69253399      -0.29382618      -0.89974176
O        1.96406000      -0.92696000       5.63726000       0.97811065      -2.21620362       0.99900596
O        0.75696000       3.70658000       3.50836000       1.78484350      -1.77429326       1.53528779
O        2.26633000       1.43512000       4.26918000      -0.28358807      -0.68756691      -0.18665828
Zn       2.56256000       0.63694000       7.64630000       0.01432891       0.26841067      -0.29742105
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.0028606 magmom=18.0274719 free_energy=-84.00724444 stress="-0.02024542061024687 0.01055003737450617 -0.014418097050040293 0.01055003737450617 -0.015513234407071435 0.01384379868114975 -0.014418097050040293 0.01384379868114975 -0.05326193758675024" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.34007000       4.70276000       2.55635000       0.52814960      -0.45541023       1.06566191
Cr       0.35451000       0.11309000       5.15943000       1.94343678      -1.80099484       1.70468163
Cr       0.94027000       1.79232000       2.82235000      -2.75177598      -1.51112762       0.57242338
Cr       1.93811000       3.18973000       5.13545000       0.68039030      -0.15640584       0.31183677
Cr       1.19618000       5.55867000       0.00646000      -0.15899465       0.17369731      -0.27414053
O        2.30305000       2.21314000       1.74093000       2.45191712       1.23894998      -1.69516346
O        2.43563000       2.89427000       6.92196000       0.84371268      -0.92455090       2.47483075
O        0.96852000      -0.16178000       2.05021000      -0.47795295       0.06943801      -0.63495424
O        1.92019000      -1.07911000       5.74837000      -0.69389994       1.63216905      -0.18030451
O        0.90549000       3.60205000       3.59618000      -1.07001340       0.70573494      -2.05911483
O        2.28785000       1.36615000       4.28221000      -1.17110203       0.73765647      -0.78045542
Zn       2.56459000       0.64257000       7.70166000      -0.12386752       0.29084368      -0.50530145
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.38168818 magmom=18.00362 free_energy=-84.38191581 stress="-0.029341237601212163 0.01916372329454478 -0.023272256045892243 0.01916372329454478 -0.01176636067788014 -0.009365015220673978 -0.023272256045892243 -0.009365015220673978 -0.04514283703246508" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.34974000       4.81035000       2.53306000       1.86488383      -2.57311523       1.50897629
Cr       0.27890000       0.12801000       5.35737000       0.63056632       0.01654796      -0.44539399
Cr       0.94727000       1.69950000       2.79238000      -0.51393749       0.42447986      -1.33837619
Cr       1.93274000       3.21135000       5.09267000       0.31298050       0.00227952       0.76935226
Cr       1.00235000       3.86341000       7.83241000       0.00598397       1.03867503      -0.89136067
O        2.49412000       2.21927000       1.67509000      -0.75751040      -0.06059627       0.38182705
O        2.51415000       2.82166000       7.14837000       0.07280528      -0.73454996      -0.61576695
O        1.04549000      -0.25626000       1.86192000      -1.76376361       1.77661387       0.32431102
O        1.78825000      -1.04521000       5.72022000      -0.15761910      -0.02491602       0.31676720
O        0.93644000       3.58568000       3.40731000      -0.47704293       0.71646737       0.07955428
O        2.18496000       1.41140000       4.26388000       0.71530932      -1.01792016       0.61156605
Zn       2.56845000       0.65143000       7.71107000       0.06734429       0.43603402      -0.70145636
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.55960103 magmom=18.0032203 free_energy=-83.55990856 stress="-0.0440582998800428 0.015590456136806962 -0.00514579864227663 0.015590456136806962 -0.02215667803982476 -0.020684726852057186 -0.00514579864227663 -0.020684726852057186 -0.03075295589783206" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.43948000       4.79802000       2.58578000      -0.79860156      -0.08610670      -0.69293534
Cr       0.21949000       0.11642000       5.54649000      -0.06080741       0.97620320      -2.52599509
Cr       0.92565000       1.62133000       2.69119000       1.60990499       0.74027844       1.19851031
Cr       1.94036000       3.23464000       5.09263000      -0.14687079      -0.67097805      -0.45476989
Cr       1.01959000       3.87503000       7.74139000       0.03192463       1.49900221       0.27896770
O        2.56924000       2.23462000       1.70089000      -2.34709520       0.14916139      -1.11332269
O        2.54444000       2.74434000       7.31833000      -0.21790138      -0.53156782      -1.44640617
O        0.92287000      -0.17107000       1.74185000       0.75322492       0.26188824       1.08371781
O        1.66870000      -1.02781000       5.66475000       0.99183112      -1.53378407       0.68707196
O        0.92236000       3.71363000       3.23647000       0.60246809      -1.31573724       2.07383645
O        2.19714000       1.37567000       4.37992000      -0.07315785      -0.08375543      -0.42343789
Zn       2.57569000       0.67234000       7.68010000      -0.34491957       0.59539584       1.33476285
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.24703848 magmom=17.9991027 free_energy=-83.24819332 stress="-0.02861879590223016 0.0014410259705619592 0.02329844797096168 0.0014410259705619592 -0.038436052617751446 -0.02443299416044007 0.02329844797096168 -0.02443299416044007 -0.054389114164260316" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.51920000       4.74969000       2.61966000      -0.69648249       0.30844850      -0.43812932
Cr       0.14712000       0.12029000       5.60231000       1.71574506      -1.57549104      -2.18745068
Cr       0.96197000       1.59657000       2.60923000      -2.66491165       0.82164100       2.96609634
Cr       1.92982000       3.19494000       5.06268000       0.66511474      -2.04028518       0.54539648
Cr       1.04061000       3.96516000       7.63743000      -0.48589574       1.50540753       0.67129294
O        2.29671000       2.23784000       1.66548000       2.95105375       0.98439149      -1.03149353
O        2.47589000       2.75019000       7.25948000       0.39481160      -0.04989971      -0.59728333
O        0.94680000      -0.12312000       1.81269000       1.10055505      -1.43726268      -0.37940062
O        1.69048000      -1.20412000       5.70727000      -0.64968863       1.94542021       1.47753187
O        1.03880000       3.72004000       3.42454000      -0.86363117      -1.12523384      -0.56837762
O        2.24973000       1.34875000       4.50265000      -0.89504558       0.01447386      -1.81744542
Zn       2.56354000       0.72151000       7.69971000      -0.57162494       0.64838986       1.35926290
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.77112676 magmom=17.9965037 free_energy=-83.77579624 stress="-0.022881019716599775 0.02041800342440748 -0.007851844694699468 0.02041800342440748 -0.007658177794326732 0.010474544823666422 -0.007851844694699468 0.010474544823666422 -0.08496568615014959" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.58616000       4.70161000       2.63292000       0.19223498      -1.28049448       0.51577369
Cr       0.12647000       0.02466000       5.51881000       0.95968997      -0.02181772      -0.78691226
Cr       0.89161000       1.61777000       2.62447000      -0.02410243       0.23005291       1.51500199
Cr       1.94630000       3.02618000       5.08314000       0.32218247       1.64981970       2.50477442
Cr       1.03144000       4.16449000       7.55352000      -0.29865650      -0.47418993       2.85729130
O        2.33673000       2.37239000       1.63264000       0.38897988      -0.29885831       2.20533825
O        2.45304000       2.90368000       7.02392000       0.70450690      -0.70498953       1.06490126
O        1.21227000      -0.36086000       1.89788000      -0.83632940       1.37196413      -0.99366996
O        1.64565000      -1.16764000       5.93491000      -0.06714247       0.16620846      -2.38806360
O        1.06468000       3.55247000       3.54622000      -1.41978561       0.33652835      -2.21356924
O        2.22025000       1.30586000       4.40735000      -0.36518170      -1.66727106      -1.94054283
Zn       2.51953000       0.82487000       7.77657000       0.44360391       0.69304747      -2.34032300
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.93734801 magmom=17.9975244 free_energy=-83.94283599 stress="-0.04387087676694677 0.036413918423593566 -0.04912366440018397 0.036413918423593566 0.007946101200530015 0.005431390476572357 -0.04912366440018397 0.005431390476572357 -0.0343430761787833" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.64202000       4.61981000       2.65211000      -0.68412094      -0.32345455      -0.65702086
Cr       0.13284000      -0.06127000       5.41663000      -0.49832402       1.69922767      -1.34610937
Cr       0.83039000       1.64242000       2.69875000       1.83335756      -0.99406547       1.06241897
Cr       1.96670000       2.93024000       5.17501000      -1.07771778       1.09565845      -1.63324669
Cr       1.01670000       4.30837000       7.60174000       0.62680170      -0.43883965       1.64366618
O        2.45250000       2.46894000       1.84348000      -1.62378138      -0.08955759      -2.59835549
O        2.53390000       3.00939000       6.99243000       0.54212405      -0.82658160       2.01996622
O        1.19446000       5.63469000       1.83651000      -1.31391849       1.50983699      -0.79295624
O        1.58813000      -1.12492000       5.80382000       0.78976120      -2.11275593      -0.23639347
O        0.94603000       3.46549000       3.43329000       1.18609320      -0.08424178       2.28177918
O        2.18072000       1.13198000       4.16224000       0.14385550       0.20542897       0.31329611
Zn       2.49754000       0.92685000       7.76292000       0.07586939       0.35934448      -0.05704454
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.70219594 magmom=18.0007212 free_energy=-84.70433633 stress="0.003137661731382568 0.012226190755560425 -0.0351622597650128 0.012226190755560425 0.032557387164939465 -0.0115624893969243 -0.0351622597650128 -0.0115624893969243 -0.024087356867515716" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.64921000       4.54721000       2.62509000      -1.10241950       0.34475603      -0.69024735
Cr       0.11089000      -0.06600000       5.32912000       0.66986790      -0.72693416       0.32067109
Cr       0.85928000       1.63364000       2.76439000      -0.15524600       0.17574477      -1.10682903
Cr       1.93699000       2.91795000       5.18566000       0.72012566      -0.13387018       1.38942113
Cr       1.03607000       4.35862000       7.69974000       0.71997687      -0.42229130      -0.92890746
O        2.36565000       2.48267000       1.74024000       0.12595313      -0.71159933      -0.06358046
O        2.62745000       3.03288000       7.21319000      -0.34472138      -0.32095159       0.10771672
O        1.15730000      -0.35288000       1.74602000       0.07567030       0.24732269       1.42086062
O        1.52101000       4.77900000       5.61418000      -0.25023375       0.73072233       1.50882393
O        1.00750000       3.44625000       3.63240000      -0.76576112      -0.11463860      -1.54561824
O        2.23067000       1.09088000       4.07896000       0.14283819       0.73244943       0.14502908
Zn       2.49115000       0.99126000       7.72684000       0.16394972       0.19928990      -0.55734002
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-85.07924191 magmom=18.0005106 free_energy=-85.08073365 stress="-0.00042965375418864687 -0.0017784097477201186 -0.012825847464769098 -0.0017784097477201186 0.013366582062161621 -0.018824767362377433 -0.012825847464769098 -0.018824767362377433 0.010368446477333593" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.58954000       4.50269000       2.54678000      -1.24108518       0.20206506       0.20141145
Cr       0.09754000      -0.11440000       5.28671000       0.89239403      -0.30904278       0.15863549
Cr       0.88391000       1.62888000       2.75078000      -0.25510225       0.06705934      -0.42197716
Cr       1.93217000       2.91227000       5.25255000       0.37888334      -0.07051072      -0.05116416
Cr       1.09126000       4.35823000       7.75259000       0.25959137       0.21755281       0.31161386
O        2.32573000       2.39801000       1.68733000       0.77549625      -0.39738973      -0.66869717
O        2.62804000       3.08467000       7.41170000      -0.30890521      -0.41827713      -0.50940687
O        1.03973000      -0.27846000       1.90371000       0.83234191       0.04290162      -0.20739571
O        1.53917000       4.75861000       5.70075000      -0.81779748       0.58126516       1.24517006
O        0.98659000       3.42616000       3.58634000      -0.13831822       0.28222072      -0.41619763
O        2.36991000       1.21864000       4.09097000      -0.46533361      -0.14009647       0.36512029
Zn       2.49456000       1.04224000       7.65139000       0.08783504      -0.05774787      -0.00711244
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.49907181 magmom=17.9981772 free_energy=-84.50062828 stress="-0.026668816749220163 0.015089872761923154 -0.004963113589829759 0.015089872761923154 -0.009678219335304885 0.0004690417587199385 -0.004963113589829759 0.0004690417587199385 0.018296404934034602" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.44459000       4.47118000       2.45869000       0.00023107       0.59042639       0.62795254
Cr       0.10083000      -0.20095000       5.26918000       0.06535541       1.15815196      -0.45638885
Cr       0.90225000       1.62979000       2.69613000       0.85717986       0.01783573       1.13192073
Cr       1.94544000       2.90792000       5.33894000      -0.45386706       0.94857524      -0.86952989
Cr       1.16463000       4.35264000       7.83514000      -1.48932148       1.01335584       2.46969945
O        2.44250000       2.22475000       1.61848000      -0.29933967      -0.10710060      -1.64728049
O        2.56806000       3.15998000       7.54272000       1.11706714      -1.10456860      -0.55375907
O        1.04078000      -0.28041000       2.11467000       0.18982793      -0.01552975      -1.49065296
O        1.55689000      -1.21907000       6.01125000       0.19769788      -1.24990104      -1.32595288
O        0.94006000       3.48076000       3.35798000       0.46637287      -0.09604077       1.51538878
O        2.51799000       1.37396000       4.19906000      -0.73187482      -1.10679317      -0.01003568
Zn       2.50611000       1.08956000       7.53112000       0.08067087      -0.04841122       0.60863832
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.35983892 magmom=18.0018175 free_energy=-84.36049612 stress="-0.012045498648184993 0.014957854626560282 -0.0001801749172047337 0.014957854626560282 -0.014590732611194524 0.02732868354310217 -0.0001801749172047337 0.02732868354310217 0.02391878663219101" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.29838000       4.46790000       2.41317000       3.37480770       0.44087631       0.28658937
Cr       0.08668000      -0.23369000       5.26296000       0.02776079       0.17212240       0.42023633
Cr       0.96426000       1.63922000       2.68957000       0.75388170      -0.06889621       0.65694923
Cr       1.93844000       2.94439000       5.38536000      -0.30126217       0.41852839      -0.52284680
Cr       1.48535000      -0.03433000       0.18000000      -0.46435580       0.52182517      -0.50530266
O        2.54678000       1.99656000       1.38339000      -0.72225560      -0.44077113       0.14034997
O        2.65089000       3.15322000       7.60494000       0.15133206      -0.20326629      -0.06504037
O        1.07406000      -0.32296000       2.06598000      -1.35040669       1.19913694      -0.21892929
O        1.37787000       4.77420000       6.07965000       0.40550147      -0.32246366      -0.94484614
O        0.96401000       3.54760000       3.29894000      -1.28691704      -1.86436815       1.61970445
O        2.58966000       1.36667000       4.29746000      -0.72692821      -0.00534918      -1.46022493
Zn       2.52570000       1.12837000       7.40652000       0.13884181       0.15262542       0.59336084
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.08662987 magmom=17.9992335 free_energy=-84.08889018 stress="0.014227766417299104 0.007990836605521889 0.0017371854974455013 0.007990836605521889 -0.03376204727852686 0.00670683980186562 0.0017371854974455013 0.00670683980186562 0.021237523016039258" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.28973000       4.48788000       2.42004000       0.99675047      -0.29151292       1.28392097
Cr       0.04523000      -0.24271000       5.29841000       0.19490775       0.15536285      -0.48274209
Cr       1.06665000       1.64321000       2.71804000      -0.61152584      -1.76660929      -0.08145832
Cr       1.91898000       2.98440000       5.39723000       0.47914346      -2.08070525      -1.45020813
Cr       1.46423000       0.03122000       0.33530000       0.69820181       0.61163455      -3.43765439
O        2.51927000       1.67419000       1.22049000      -0.04308673       0.78829192       0.12385319
O       -0.26007000       3.19386000       7.68207000      -1.00630045      -0.32349455      -0.22815851
O        0.93613000      -0.29967000       2.04361000       0.04722681      -0.64288305       2.46410444
O        1.38370000       4.66514000       5.91029000      -0.33718911       2.12957018       1.01144202
O        0.88350000       3.41032000       3.38951000       0.25439026       1.07669463      -0.12567500
O        2.56856000       1.31822000       4.17093000      -0.69625343      -0.02796074      -0.45189023
Zn       2.55515000       1.16792000       7.29399000       0.02373500       0.37161167       1.37446604
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.53800058 magmom=17.9995117 free_energy=-83.53947273 stress="-0.03273679990025729 -0.02104082575063874 -0.03226042441824652 -0.02104082575063874 -0.040802667852785086 0.00309648861155071 -0.03226042441824652 0.00309648861155071 0.03168090030214976" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.33950000       4.49808000       2.52985000      -0.32974829      -1.00057033       1.06897208
Cr      -0.01538000      -0.23666000       5.31934000       0.98738031       1.49610199      -1.63341744
Cr       1.12918000       1.55672000       2.74509000      -2.62814763      -0.71199294      -1.43800690
Cr       1.90757000       2.93914000       5.32865000      -0.25488403       0.07071726      -1.12652135
Cr       1.45979000       0.10547000       0.31108000      -1.46575744      -1.73454596      -0.63466084
O        2.45840000       1.46396000       1.12464000       1.49680340       2.30320814       0.54772119
O        2.66368000       3.29637000       7.75690000      -0.58146914      -0.50507667      -0.38562154
O        0.88791000      -0.40925000       2.37801000       1.91298701       1.63958152      -1.64365247
O        1.41120000       4.83644000       5.84019000      -0.65937720      -1.77424039       1.42199425
O        0.88813000       3.41227000       3.39149000       0.48127094      -0.68013088       0.04568072
O        2.47614000       1.25828000       3.96639000       1.08354609       0.12964279       2.17926108
Zn       2.59011000       1.22615000       7.23235000      -0.04260403       0.76730547       1.59825121
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.1267044 magmom=17.9980995 free_energy=-84.12901548 stress="-0.02061571374915422 0.012060372226847065 -0.015979360020380595 0.012060372226847065 -0.05869522377192336 0.005609440484478203 -0.015979360020380595 0.005609440484478203 0.03224448110109385" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.40809000       4.47598000       2.73376000       2.91865858      -0.29658434      -0.47197506
Cr      -0.05203000      -0.16794000       5.27093000       1.24334038      -0.53806127       0.41877932
Cr       1.06540000       1.41640000       2.71151000      -0.20962266       2.21951052      -0.42433097
Cr       1.88126000       2.87202000       5.18796000      -0.27124851       0.50828651       0.05039621
Cr       1.38622000       0.10296000       0.23615000      -1.56929982       0.70124809       0.41337650
O        2.55934000       1.58633000       1.11919000       0.31022519      -0.11473986       0.15824320
O        2.45725000       3.37010000       7.80484000       1.60913001      -1.48773463      -0.10639961
O        1.13465000      -0.40056000       2.46845000      -1.63587844      -0.33125038      -2.10698546
O        1.46820000      -1.22954000       5.96174000      -0.72368723      -1.17673434       0.34802408
O        1.01106000       3.33232000       3.31188000      -0.85806695      -1.13132943       0.66086011
O        2.53593000       1.22672000       4.05756000      -0.71001037       1.08067040      -0.34387678
Zn       2.62736000       1.32799000       7.24175000      -0.10354017       0.56671874       1.40388847
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.19839767 magmom=17.9986458 free_energy=-84.20106571 stress="0.00724497746334859 0.0019840295687330507 -0.01746382647003608 0.0019840295687330507 -0.0305758585314641 0.003182516380406292 -0.01746382647003608 0.003182516380406292 0.008595785059654268" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.57300000       4.45408000       2.90305000       0.21736655       0.25332780      -2.46209438
Cr      -0.05741000      -0.14625000       5.26278000       0.70905052      -0.76798686       1.64468460
Cr       0.98810000       1.38429000       2.65159000       1.03069965       0.29454441      -0.16891256
Cr       1.83931000       2.84961000       5.07563000      -0.39045716       0.73445993       2.12454342
Cr       1.26892000       0.09773000       0.18034000       0.43030270      -0.61919935       0.73646207
O        2.68919000       1.67582000       1.15808000      -0.55149066      -0.71421319      -0.41737132
O        2.67766000       4.96501000       0.00660000      -0.03654599      -0.06139443      -0.17508975
O        1.06948000       5.59423000       2.20693000      -0.18424153       0.25559255       0.37036889
O        1.24287000       4.76042000       6.06726000      -0.28005426      -0.28116216      -1.10101059
O        1.06431000       3.18367000       3.27575000      -0.12700406       1.78612931       0.40686473
O        2.56434000       1.31391000       4.12607000      -0.80822536      -0.74313921      -1.71993417
Zn       2.65379000       1.43192000       7.30090000      -0.00940040      -0.13695881       0.76148907
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.98272265 magmom=17.9976105 free_energy=-83.98351754 stress="-0.027754945617541247 -0.00462254727965133 -0.02664636685229055 -0.00462254727965133 -0.017262243800680484 0.016349015245847733 -0.02664636685229055 0.016349015245847733 -0.004564426864716363" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.71531000       4.46955000       2.93800000      -2.12543498       1.42610393      -3.03203648
Cr      -0.07423000      -0.21076000       5.32470000      -0.57654717       1.44215999       0.18902366
Cr       0.97728000       1.38810000       2.59504000       1.29405235       0.02536559       0.41289677
Cr       1.78804000       2.89340000       5.06799000      -0.06010095      -0.65134906       1.62672554
Cr       1.21096000       0.05036000       0.16501000       1.48764680       0.50274218       0.91519066
O        2.71442000       1.58835000       1.13737000      -0.88424011      -0.06706706      -0.86735724
O        2.69032000       4.99525000       0.03006000      -1.27658381      -0.90073739      -0.87245296
O        1.05576000       5.51382000       2.06766000       1.03432467       1.71489554       1.31646007
O        1.14744000       4.73615000       6.02940000       0.75658823      -1.03228575      -0.28593665
O        1.12521000       3.31879000       3.27375000       0.71659898      -1.27946577       0.51793863
O        2.49340000       1.26025000       3.99003000      -0.37894774      -0.47322435      -0.05179443
Zn       2.66936000       1.49042000       7.36355000       0.01264373      -0.70713785       0.13134242
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.14459133 magmom=18.0019403 free_energy=-84.14494475 stress="-0.026323125773075818 0.003161146564147892 -0.016162048249755614 0.003161146564147892 -0.05487447708861238 0.005098598621368674 -0.016162048249755614 0.005098598621368674 0.006068168923314751" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.78992000       4.55193000       2.84418000      -0.82414561       0.16618352      -1.40214124
Cr      -0.15807000      -0.28215000       5.38205000      -0.18898542       1.82633307      -0.02717032
Cr       1.03167000       1.39066000       2.55020000      -0.03838739       1.59410493       0.65439306
Cr       1.71883000       2.96163000       5.12859000       0.28895219      -1.89420882       0.77926880
Cr       1.22363000       0.00351000       0.19652000      -0.92861971       1.66246376       0.70427928
O        2.61144000       1.43562000       0.98826000       0.13627916       0.68124207      -0.02173954
O        2.33299000       3.34449000       7.77067000       1.65349490      -1.58734897      -0.13177127
O        1.27585000      -0.41036000       2.19792000       0.24234382      -0.95232054      -1.16932839
O        1.18069000       4.69008000       5.98862000      -0.22339683      -0.22233078       0.14020112
O        1.29460000       3.36995000       3.27541000      -0.94383433      -0.78855504      -0.18476461
O        2.40706000       1.09248000       3.88373000       0.85391665       0.76850733       0.99088126
Zn       2.68321000       1.49691000       7.42406000      -0.02761743      -1.25407052      -0.33210816
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.60445871 magmom=18.0065879 free_energy=-83.60836179 stress="-0.0247108338718807 -0.024106544608493145 -0.0013083747776529784 -0.024106544608493145 -0.0711889407005882 0.010521208555385757 -0.0013083747776529784 0.010521208555385757 0.01305197368911701" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.84086000       4.65207000       2.69509000      -0.35055499      -2.78997113       0.56383188
Cr       2.70937000      -0.31915000       5.40482000       1.72931147       2.42886777      -0.38883745
Cr       1.12393000       1.47575000       2.55742000       0.14799667      -0.03865093       1.11032793
Cr       1.62915000       3.00759000       5.21707000       0.58804816      -2.16541006      -0.31152146
Cr       1.22258000       0.01642000       0.26300000      -0.48405603      -0.78355742      -1.67789114
O        2.50522000       1.36312000       0.79760000       1.50212129       1.22809288       0.62152344
O        2.36211000       3.20885000       7.61676000       0.29564640       0.91546382       0.60697960
O        1.40320000      -0.40623000       2.18598000      -0.67586761       0.79323647      -1.40946464
O        1.20943000       4.71761000       6.02178000      -2.33535417      -0.24341872       0.51267227
O        1.37391000       3.30362000       3.18472000      -0.78658755       1.35057216       0.61387434
O        2.48908000       1.03233000       3.98110000       0.34589714       1.06746272       0.26173861
Zn       2.69899000       1.40637000       7.47303000       0.02339923      -1.76268756      -0.50323337
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.00517391 magmom=18.2576576 free_energy=-84.01186741 stress="-0.018084216043255347 -0.02241891960829192 -0.0031723132793325557 -0.02241891960829192 -0.034404724288434704 0.04604644350830862 -0.0031723132793325557 0.04604644350830862 -0.023391385752019586" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.13981000       4.61144000       2.57712000      -1.61531878      -1.07759143       0.24421274
Cr       2.60407000      -0.25571000       5.39099000      -0.62891684       1.20026340      -0.25037728
Cr       1.25844000       1.58309000       2.65240000      -0.00771715      -1.75875796      -0.47808550
Cr       1.54453000       2.99417000       5.29524000       0.41939226      -0.61621882      -0.15680487
Cr       1.20600000       0.00240000       0.22655000       0.49699145       0.93470169      -2.50443560
O        2.60093000       1.44381000       0.75993000       0.50435335      -0.71078743       0.98869281
O        2.46615000       3.23262000       7.58050000      -0.80975633      -1.09163341       0.00842002
O        1.40023000      -0.41025000       1.98241000       0.38130752       1.05769594       2.15220043
O        1.03771000      -1.27463000       6.10552000       0.75002204      -0.98303800      -0.70920369
O        1.30178000       3.42801000       3.12997000       0.54924231       0.31072273       1.64649969
O        2.69540000       1.17444000       4.15147000      -0.00798975       1.18248692      -0.24333113
Zn       2.71673000       1.21165000       7.48826000      -0.03161009       1.55215634      -0.69778762
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.49275473 magmom=18.0054282 free_energy=-84.49703901 stress="0.002311829258968051 -0.008627287341827626 0.005112753340458681 -0.008627287341827626 -0.011940995219645138 0.03198437638193254 0.005112753340458681 0.03198437638193254 0.031823945985768314" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.83272000       4.52194000       2.50829000      -0.55851522       1.10399687       0.15124461
Cr       2.50931000      -0.14463000       5.36233000      -1.05218075       0.46934361      -0.67858528
Cr       1.37520000       1.58775000       2.72769000      -0.37700259      -0.54092004      -0.74708650
Cr       1.49850000       2.95817000       5.35282000       0.49235689      -0.05194228      -0.33048729
Cr       1.21438000       0.01095000       0.09741000       0.27769234       0.62065559       2.23220707
O        2.76568000       1.41325000       0.97426000       0.29045097       0.61588726      -0.22193814
O        2.43173000       3.19983000       7.60876000      -0.38215848      -0.58309500      -0.28833173
O        1.39238000      -0.29330000       2.09211000      -0.10642180      -0.77233426      -0.16578890
O        0.91985000      -1.27164000       6.02603000       1.24400629      -0.71914895      -0.95433105
O        1.30588000       3.52319000       3.27060000       0.37542259      -1.32765339       0.70642038
O        2.82498000       1.44191000       4.17644000      -0.09452745      -0.06903036      -0.00302984
Zn       2.72807000       1.11004000       7.45554000      -0.10912279       1.25424096       0.29970668
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.46074128 magmom=18.0021549 free_energy=-84.46416102 stress="0.00556510371219118 -0.007849725022026735 0.008654524251562467 -0.007849725022026735 -0.015231751994867208 0.014282457029346763 0.008654524251562467 0.014282457029346763 0.061751032686146165" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.77545000       4.50623000       2.49058000       0.44323777      -0.68231204       1.37745306
Cr       2.41175000      -0.04194000       5.30550000       0.04321309      -0.51909432      -0.81205554
Cr       1.44046000       1.55170000       2.74593000      -0.75074237      -0.14411291      -0.79227633
Cr       1.49142000       2.92583000       5.37817000       0.78251852       0.01368025      -0.41486876
Cr       1.22905000       0.03837000       0.09359000      -0.33151934      -0.09763561       1.10802610
O        2.92866000       1.47281000       1.15982000       0.01841155       0.88388386      -0.17400758
O        2.34943000       3.15526000       7.62025000       0.38347628       0.06998873      -0.33206473
O        1.36362000      -0.37745000       2.18395000       0.16701264       0.60113251      -1.03396902
O        0.93149000       4.75890000       5.82205000      -0.49321850       0.27210471       0.89918802
O        1.36320000       3.42698000       3.38807000      -0.52080384       0.10399442      -1.00838656
O        2.85635000       1.55947000       4.17675000       0.32357488      -1.32133392       0.24022517
Zn       2.73028000       1.09902000       7.43359000      -0.06516066       0.81970432       0.94273618
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.26029657 magmom=18.0053065 free_energy=-84.26321075 stress="-0.007883181115009316 -0.02417561943367986 0.004821794838163701 -0.02417561943367986 -0.03454737907257821 0.029397596050603915 0.004821794838163701 0.029397596050603915 0.03304619240640464" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.73936000       4.46954000       2.57472000       1.13907085      -0.70466768       0.39647759
Cr       2.32405000       0.02056000       5.21055000       0.26325261      -2.81282632       1.67300714
Cr       1.46662000       1.50166000       2.71276000      -0.02604065       0.02658970      -0.16663890
Cr       1.52892000       2.90557000       5.37152000       0.70929305       0.50407184      -0.32900831
Cr       1.22127000       0.05102000       0.16948000      -0.51547173      -0.26249968      -0.89392281
O        0.10743000       1.71020000       1.32106000      -0.87525499      -0.10325719      -0.68829897
O        2.32243000       3.21830000       7.57748000       0.47140852      -0.32562731      -0.35466284
O        1.25266000       5.61389000       2.07601000      -0.03852415       1.38992146      -0.04749813
O        1.01823000       4.75298000       5.72051000      -1.63313824       0.02718933       1.16847602
O        1.33503000       3.34763000       3.28572000      -0.54630347      -0.08100630       0.52427488
O       -0.14062000       1.40915000       4.20882000       1.10826173       1.76969150      -1.87109084
Zn       2.72679000       1.13195000       7.45297000      -0.05655354       0.57242065       0.58888516
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.74200092 magmom=18.0023761 free_energy=-83.74253628 stress="-0.018258522849617653 -0.023250911707474096 -0.006912020089564398 -0.023250911707474096 -0.00953411994139117 0.016567191847267283 -0.006912020089564398 0.016567191847267283 -0.0012097826075081373" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.74593000       4.37800000       2.73624000       0.19237397       1.51546724      -1.80326997
Cr       2.23506000      -0.04655000       5.16877000       1.06759801       0.07655205       0.51012983
Cr       1.49845000       1.43728000       2.64452000       0.61247574       1.27214672       0.28883906
Cr       1.63019000       2.92611000       5.34916000       0.19876794       0.78868314      -0.01314807
Cr       1.17480000       0.03419000       0.20726000      -0.27393752       0.35586342      -3.22989140
O        0.19965000       2.01211000       1.40329000      -1.82975202      -1.05883472      -1.77966478
O        2.35411000       3.36608000       7.44998000      -0.09309427      -1.04790258       0.15211318
O        1.26691000       5.65277000       1.96872000       0.20983543      -0.74350943       2.34893201
O        0.88180000       4.77357000       5.76542000      -1.22327718      -0.44474122       0.40132492
O        1.24093000       3.29720000       3.19424000       1.30499304      -0.13063406       2.34572601
O       -0.02025000       1.33576000       3.97139000      -0.11092010      -0.92085927       0.89929946
Zn       2.71659000       1.21207000       7.50658000      -0.05506304       0.33776871      -0.12039025
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.9358244 magmom=18.0122814 free_energy=-83.93910359 stress="-0.026208394190044598 -0.027150795227731738 0.014372931380375315 -0.027150795227731738 -0.003945642819855583 0.0008604446988570114 0.014372931380375315 0.0008604446988570114 0.008164658540247751" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.77962000       4.33786000       2.83760000       1.54500859       1.74761165      -1.66047595
Cr       2.18810000      -0.15810000       5.18578000      -0.22306619       1.58776787      -0.35069735
Cr       1.55864000       1.43079000       2.57001000      -0.79642241       1.03267143       0.18203716
Cr       1.76568000       3.00399000       5.34595000       0.02644251       0.00247718       1.16506225
Cr       1.10985000       0.00556000       0.08764000       0.34321337       0.49415595       0.19878179
O        0.00864000       2.12099000       1.30061000       0.30227492      -1.44740177       0.92232766
O        2.32678000       3.41176000       7.34244000      -0.96196135      -1.71065983       0.63386193
O        1.31158000       5.58801000       2.16053000      -0.15475427      -0.20455132      -1.70381922
O        0.57675000       4.81427000       5.83076000       1.04899551      -0.19424061      -0.00687744
O        1.35771000       3.28328000       3.46756000      -0.60334981      -0.95816184       0.11615135
O        0.04048000       1.09728000       3.77024000      -0.30825601      -0.76176678       1.96142416
Zn       2.69690000       1.32852000       7.54023000      -0.21812486       0.41209808      -1.45777634
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.94214881 magmom=18.0066687 free_energy=-83.94595546 stress="-0.02736201722136626 -0.015244749282263402 0.030998432148636183 -0.015244749282263402 -0.0068227359443940785 -0.0038962739868735456 0.030998432148636183 -0.0038962739868735456 -0.013989731206293734" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.15372000       4.39018000       2.83969000       0.53925625       0.21309351      -0.65858160
Cr       2.15801000      -0.16903000       5.20580000      -1.46078382       1.50327874       0.40859182
Cr       1.56136000       1.45371000       2.54554000      -1.85644877      -1.40057302       2.32839571
Cr       1.87620000       3.06242000       5.42280000      -0.03460765      -0.61851184       0.84818290
Cr       0.74991000       4.41531000       7.84924000      -0.86665543       0.69625532       1.47345244
O        2.92786000       1.98399000       1.35898000       1.51389807       0.07761976      -1.27651473
O        2.17036000       3.26669000       7.37398000       0.54447923      -0.02306737       0.53029442
O        1.33344000       5.47337000       2.07809000       0.00651353       0.99013566      -1.69383608
O        0.61248000      -1.20905000       5.84285000       0.93163911      -1.29040547       0.69414476
O        1.43993000       3.20353000       3.60610000      -0.51933076       0.12652186      -1.82871303
O       -0.01721000       0.78370000       3.85149000       1.15099192       1.34501075      -0.94244572
Zn       2.67004000       1.42013000       7.49967000       0.05104833      -1.61935788       0.11702911
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.46927637 magmom=17.9975312 free_energy=-84.47050215 stress="-0.003914060421671084 -0.014113829247307915 0.030291901323442408 -0.014113829247307915 0.007563677676153494 -0.005034560862567294 0.030291901323442408 -0.005034560862567294 0.0009018874331585803" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.06475000       4.45946000       2.79098000      -0.34959908      -0.29085011      -1.10790148
Cr       2.09790000      -0.08705000       5.25509000      -0.14902545       0.60114327       0.47191539
Cr       1.48603000       1.40832000       2.62313000       0.60681348      -0.92969080      -0.72521664
Cr       1.95272000       3.06782000       5.52069000      -0.66915090      -0.03806122      -1.55490180
Cr       0.77829000      -1.65903000       7.85081000      -0.57272049       0.71021856       1.76916906
O        0.04604000       1.82428000       1.31235000      -0.36937797       0.07362156      -1.04446338
O        2.11039000       3.25741000       7.47268000       0.92950322      -0.02685349      -0.34755315
O        1.33524000       5.46831000       1.79940000       0.11441402       0.95043635       1.23494298
O        0.59634000       4.82048000       5.89655000      -0.67290482      -0.46322762      -0.24993931
O        1.46305000       3.20387000       3.43168000       0.32605974       0.44259699       1.27466848
O        0.02861000       0.68020000       3.81039000       0.49703260       0.70346755      -0.48400603
Zn       2.65049000       1.40331000       7.45347000       0.30895564      -1.73280105       0.76328589
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.40615277 magmom=17.9991644 free_energy=-84.40796636 stress="-0.010138843108251652 -0.028249439582635063 0.022017904469474582 -0.028249439582635063 0.009858585898047327 0.000266130009928054 0.022017904469474582 0.000266130009928054 -0.006491833138100926" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.00677000       4.50579000       2.67942000      -1.01896555      -1.10530187       0.37543280
Cr       2.04597000       0.02547000       5.34156000       0.09520987      -0.45777595      -0.68123353
Cr       1.44628000       1.33478000       2.65212000       1.80976639       1.03641637      -1.39209992
Cr       1.97798000       3.06894000       5.53128000      -0.56663922       0.73010750      -1.21294641
Cr       0.89547000       0.05691000       0.08996000       1.50572660       0.45511618      -0.49570995
O        0.15381000       1.64094000       1.13485000      -1.04071369       0.69163122      -0.24561122
O        2.17779000       3.34231000       7.48104000      -0.58828691      -1.30597271       0.18112036
O        1.32706000       5.58540000       1.82470000       1.08746648       0.29000919       0.78528007
O        0.61978000       4.74613000       5.88067000      -0.32476017       0.48113912      -0.02878914
O        1.55620000       3.31460000       3.40808000      -0.11064803      -0.84079221       0.55243096
O        0.04844000       0.65838000       3.71753000      -1.11248431       0.08944965       1.46668142
Zn       2.64550000       1.28437000       7.43170000       0.26432853      -0.06402650       0.69544457
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.64294273 magmom=18.0020621 free_energy=-83.64740351 stress="4.903008755724818e-05 -0.020741013261950603 0.014018902397155739 -0.020741013261950603 -0.0291777903404044 -0.013219181989701394 0.014018902397155739 -0.013219181989701394 -0.012466583603015462" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.03615000       4.48687000       2.58094000      -0.44893584      -1.10456463       1.59602473
Cr       2.00037000       0.10811000       5.40663000      -0.62955314      -1.16548316      -0.78922340
Cr       1.49621000       1.32611000       2.61294000      -0.14374922       2.37164011       1.28758524
Cr       1.95984000       3.12879000       5.47331000      -0.29916759       0.64277787      -0.23766723
Cr       0.88682000       0.10857000       0.16929000       2.27714458      -2.89398998      -2.20393543
O        0.09672000       1.56960000       0.98505000      -1.17522038       1.35382974       2.41250403
O        2.17034000       3.27968000       7.47964000      -0.25080210      -0.36424691       0.61105359
O        1.54774000      -0.42733000       2.04641000       0.04946904      -1.05479221      -2.24305661
O        0.61043000       4.79295000       5.80760000      -0.36148036       0.03808682       0.80051596
O        1.64791000       3.35400000       3.44418000      -0.72081804      -1.10594183      -0.65248776
O        2.87068000       0.66315000       3.84066000       1.49048466       1.35055366      -0.62323803
Zn       2.65422000       1.14420000       7.43408000       0.21262838       1.93213052       0.04192490
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.10043243 magmom=18.0019995 free_energy=-84.10264695 stress="-0.003889787036642796 -0.03174012209378508 0.016994354571473226 -0.03174012209378508 -0.010699429580641651 0.0060482826451189724 0.016994354571473226 0.0060482826451189724 -0.0021280144496788303" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.04584000       4.39052000       2.56924000       0.46472696      -0.23968585       0.45652644
Cr       1.91558000       0.12340000       5.42101000      -0.01544696       0.38138820      -1.24029963
Cr       1.56782000       1.44070000       2.62812000      -2.01938192      -1.31319496       0.52117015
Cr       1.90671000       3.26639000       5.38794000      -0.15371866      -0.57451128       0.38990984
Cr       1.01216000       0.00394000       0.14636000      -0.33323837      -0.45056366      -0.18134386
O        2.89616000       1.65605000       1.27304000       1.59865334       0.24927800      -0.98136660
O        2.09517000       3.19330000       7.51773000       0.92446751      -0.08510036      -1.21217632
O        1.53983000       5.52235000       1.95741000      -1.11835064       1.16479867       0.08668797
O        0.66658000      -1.19108000       5.80973000      -1.05454762      -1.78062674       0.86505548
O        1.63016000       3.23863000       3.35194000      -0.76501121       0.77825269       0.40413995
O        2.80432000       0.91461000       3.96212000       2.25332888       0.57181376      -0.26385300
Zn       2.67916000       1.06641000       7.44033000       0.21851869       1.29815154       1.15554959
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.32801656 magmom=18.0006258 free_energy=-84.32892187 stress="-0.01440952761404818 -0.018439210307068788 0.01966403769783432 -0.018439210307068788 -0.01782511555794636 0.015111032345429667 0.01966403769783432 0.015111032345429667 -0.002731902240474885" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.06439000       4.29196000       2.58607000      -1.84215919       1.30676016      -0.88170445
Cr       1.82972000       0.13664000       5.35964000      -0.19641595       0.20695848      -1.07750118
Cr       1.54588000       1.49256000       2.69231000      -1.03020798      -1.82619402       0.41932648
Cr       1.84170000       3.38031000       5.32691000       0.03972392      -1.38488821      -0.16639804
Cr       1.02201000       5.93976000       0.10169000      -1.71794978       1.01519113      -0.28068130
O       -0.03745000       1.75606000       1.47145000       1.03458754       0.34830011      -1.73947946
O        2.17134000       3.17336000       7.34134000       1.20653918      -0.88331976      -0.09580096
O        1.43697000       5.46778000       1.89987000       0.78557124       0.91141437       0.82720011
O        0.43085000       4.80946000       5.88956000       0.49197355       0.23587401      -0.31898893
O        1.50974000       3.29687000       3.30076000       0.90097923       0.23132202       1.50521659
O       -0.02126000       1.20549000       4.07240000       0.24789083      -0.54100301       0.85855887
Zn       2.71274000       1.05244000       7.48344000       0.07946740       0.37958473       0.95025227
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.2425295 magmom=18.1669849 free_energy=-84.24769482 stress="-0.004045498571039941 -0.03199505012400191 0.007063792414065415 -0.03199505012400191 0.001962551143974351 0.029528655508889577 0.007063792414065415 0.029528655508889577 -0.018501417637213347" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.00912000       4.28874000       2.56227000      -0.47838514       1.37612741      -0.36854677
Cr       1.76460000       0.15963000       5.27040000      -0.08180441      -0.21273493       0.23768697
Cr       1.48543000       1.44728000       2.76151000       1.49860105       0.38481666      -0.49388150
Cr       1.80224000       3.40562000       5.29611000       0.76827322      -1.55496656       0.76460937
Cr       1.04082000       5.85722000       0.05815000      -0.04082141       1.12621111      -0.27511393
O        0.18762000       1.86142000       1.42017000      -1.14775585      -0.26295243       0.37302888
O        2.34611000       3.11077000       7.19707000      -0.74785211      -0.85540551       1.49786440
O        1.41847000       5.53532000       1.97600000       0.59193279       0.61562072      -0.19486887
O        0.43749000       4.76445000       5.84164000       0.33782428       1.11518646      -0.25617528
O        1.53093000       3.41399000       3.43185000      -0.39604836      -1.30862032      -1.07784033
O        0.11815000       1.28484000       4.25847000      -0.24821465      -0.58257809      -0.06918087
Zn       2.73872000       1.05418000       7.54076000      -0.05574941       0.15929548      -0.13758207
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.19183639 magmom=18.1413527 free_energy=-84.19707338 stress="-0.018580710942552283 -0.03139260309196493 0.008558353006769827 -0.03139260309196493 -0.024533001879888626 0.011263808025727497 0.008558353006769827 0.011263808025727497 0.0034244715400106283" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.07468000       4.38353000       2.52308000       1.04424981       0.06819267       0.43696906
Cr       1.69744000       0.19361000       5.21043000       1.37766293       0.06517075       1.00482483
Cr       1.50453000       1.42232000       2.78389000       1.38231518       0.99099494      -0.63368378
Cr       1.81725000       3.35197000       5.31774000       1.00526319      -1.45839906      -0.27839527
Cr       1.04799000       5.83454000       0.00372000       0.28467736       1.74864768       0.41406661
O        0.20302000       1.90100000       1.52873000      -1.47006461      -0.09548365      -0.27511858
O        2.35485000       3.02984000       7.31828000      -0.58531600      -0.18351754       0.00484260
O        1.46889000       5.64235000       1.99413000      -0.59012021      -0.13528815      -0.42554701
O        0.56884000       4.82219000       5.67820000      -1.64429047      -1.31030215       1.24659139
O        1.53039000       3.33221000       3.38840000      -0.62041471      -0.04171028      -0.30652608
O        0.19188000       1.18961000       4.43468000      -0.08059168       0.84372491      -1.27770104
Zn       2.75764000       1.04544000       7.57474000      -0.10337079      -0.49203012       0.08967728
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.54603413 magmom=17.9999958 free_energy=-83.54993093 stress="-0.04822689594697649 -0.009314093194387474 0.03562615651668858 -0.009314093194387474 -0.018677005981436925 -0.005911572467753738 0.03562615651668858 -0.005911572467753738 0.006698820217861464" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.13867000       4.54019000       2.50597000       0.62683851      -1.70931967       0.79715542
Cr       1.66295000       0.24319000       5.22086000       1.68042919      -2.82190081       2.18817368
Cr       1.60228000       1.45717000       2.73019000      -3.28513866      -0.21177834       1.46076401
Cr       1.90829000       3.19364000       5.34285000       0.52901805      -0.41084766      -1.33062799
Cr       0.85461000       4.24590000       7.80773000      -0.95963772       1.29335045      -0.03053050
O       -0.04519000       1.90176000       1.75671000       3.04152937       0.74450491      -3.66465841
O        2.25689000       3.00735000       7.50100000       0.93237844      -0.52351120      -0.86108183
O        1.50231000      -0.39297000       1.92550000      -0.47357838       0.43983105      -0.20502155
O        0.60553000       4.63044000       5.61021000      -0.45260064       0.16305114       1.20822418
O        1.43723000       3.29700000       3.24289000       0.42423455       1.49824421       1.63262467
O        0.24905000       1.11879000       4.45634000      -1.85251846       1.90783019      -1.75175130
Zn      -0.23851000       0.98595000       7.60956000      -0.21095425      -0.36945428       0.55672964
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.31997045 magmom=17.9994077 free_energy=-84.32688648 stress="0.010813168489095457 -0.018221989748809595 0.024635511090089178 -0.018221989748809595 0.04327222820501664 0.00749576180558882 0.024635511090089178 0.00749576180558882 0.010234688902033941" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.82464000       4.64433000       2.53171000       0.04626765      -0.89064463       0.20494176
Cr       1.67593000       0.19241000       5.35195000      -0.53471659      -1.57244125      -0.07940869
Cr       1.56923000       1.52073000       2.69714000      -0.63337531       1.24187481       0.01638024
Cr       2.04677000       3.00503000       5.30977000       0.07711127       0.87619125      -0.45480434
Cr       0.83236000       4.39053000       7.74024000      -0.49233455      -1.58561492      -0.36096172
O        0.05815000       1.98209000       1.54678000       0.02234218      -0.18343776       0.71882135
O        2.26994000       3.00828000       7.53484000       0.40258739      -0.03598227      -0.35850557
O        1.34019000      -0.31840000       1.84174000       1.16053074       0.86336778       0.44821341
O        0.63902000       4.29550000       5.72064000       0.40567382       1.72871610       0.32850634
O        1.44198000       3.53521000       3.33440000       0.13029605      -1.20954028       0.53177046
O        0.06580000       1.23993000       4.24780000      -0.34338536      -0.14654613       0.14778464
Zn      -0.22823000       0.88386000       7.65629000      -0.24099727       0.91405730      -1.14273789
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.96765664 magmom=18.0009318 free_energy=-83.97055635 stress="-0.009383304771039136 -0.0045952905531250155 -0.00941470462380623 -0.0045952905531250155 0.04064008464777618 0.01327000924491333 -0.00941470462380623 0.01327000924491333 -0.015339516249917808" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.79800000       4.67672000       2.55823000       1.19181457       0.21817011      -0.17144987
Cr       1.65719000       0.10173000       5.44703000      -0.50748172      -0.99972699      -0.87778707
Cr       1.49487000       1.60615000       2.68974000       1.82688889       0.23073120       1.40131707
Cr       2.14136000       2.94279000       5.27663000       0.00914613       0.89889259      -0.10045337
Cr       0.80065000       4.39634000       7.68397000       0.32934027      -1.83584416       1.25523557
O        0.19226000       2.02995000       1.54401000      -2.81031407       0.95737730      -1.08670780
O        2.33117000       3.07125000       7.49229000      -0.05880323      -0.52001394       0.28254727
O        1.37288000      -0.22318000       1.87259000       0.30911719      -0.12380789       0.05825171
O        0.75697000       4.21970000       5.79472000       0.11794542       2.01722764      -0.96091532
O        1.50508000       3.58804000       3.44256000      -0.76876832      -1.23254758      -0.18749156
O       -0.13820000       1.30160000       4.14465000       0.47989111      -0.56613571       0.83128450
Zn      -0.23320000       0.84727000       7.62077000      -0.11877625       0.95567743      -0.44383114
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.27381661 magmom=17.9992225 free_energy=-84.27598734 stress="-0.02853747654685538 -0.02612032758854248 0.010781874024209952 -0.02612032758854248 -0.02014030192494493 -0.0075654537911979 0.010781874024209952 -0.0075654537911979 0.008786656750097049" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       2.82517000       4.70770000       2.57565000       1.00896324      -0.85866263       0.42443332
Cr       1.61672000       0.00075000       5.48479000       0.57492726       2.22854617      -1.68038203
Cr       1.50383000       1.68731000       2.71315000      -1.76625120      -0.97581703       0.48503128
Cr       2.20855000       2.96446000       5.25545000      -0.34053426       0.57916219      -0.18892977
Cr       0.80060000       4.28731000       7.68053000       1.26699288       0.29376539       1.23315898
O       -0.08642000       2.16989000       1.64305000       1.28820041       0.60962930      -2.10390054
O        2.36651000       3.11938000       7.48845000      -0.48846264      -1.62812868      -0.29865242
O        1.44995000      -0.22721000       1.95343000      -0.64911728       0.44742939      -0.74460214
O        0.90476000       4.40102000       5.70519000      -1.17648081      -1.23650659       1.00379775
O        1.51259000       3.47716000       3.43566000      -0.56084134       0.69737239      -0.02886379
O        2.72367000       1.26028000       4.24253000       0.80794132      -0.65524791       0.58016452
Zn       2.77040000       0.85571000       7.53443000       0.03466241       0.49845801       1.31874485
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.15871015 magmom=18.0003693 free_energy=-84.16473654 stress="-0.022799762551621926 -0.02795111049469634 0.030184599832602927 -0.02795111049469634 -0.01340154906222434 -0.00425246914825035 0.030184599832602927 -0.00425246914825035 -0.0012521973070598435" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.11627000       4.70521000       2.61233000      -0.27374206      -1.09020806       0.20608396
Cr       1.58337000       0.01748000       5.46110000      -1.35711686      -0.47615004       0.04843354
Cr       1.44923000       1.71794000       2.73347000      -1.12127748      -0.59499039      -1.06715335
Cr       2.25469000       3.02904000       5.22909000      -0.24138250       0.20405593       0.32720911
Cr       0.87151000       4.18060000       7.72927000       0.13136360       0.23440413       0.41745044
O        2.78172000       2.40667000       1.56009000       1.44235558      -0.80022305       0.19161066
O        2.36208000       2.98753000       7.41981000       0.53933513      -0.91855752      -0.09460752
O        1.42876000      -0.24252000       1.96662000       0.37195783       1.02235981      -0.63182590
O        0.91460000       4.33672000       5.72584000      -0.95102247       0.01408689       1.01312389
O        1.48150000       3.50691000       3.41856000      -0.28349512       0.40829237       0.46805752
O        2.62278000       1.15565000       4.46378000       1.67181325       1.65483885      -2.16861078
Zn       2.76157000       0.86565000       7.46900000       0.07121111       0.34209109       1.29022842
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.05690374 magmom=17.9991984 free_energy=-84.06698056 stress="-0.01009306127680577 -0.004485336108831579 0.006646691264713779 -0.004485336108831579 0.018938464789761588 0.006686839260362274 0.006646691264713779 0.006686839260362274 -0.022843865211143143" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.03868000       4.64662000       2.66168000      -0.91237784       0.93172212      -0.78441705
Cr       1.46945000       0.07075000       5.42479000      -0.68498931      -1.01249571      -0.45748506
Cr       1.30842000       1.72694000       2.66039000       1.19068218       0.65542068       0.10571644
Cr       2.28284000       3.12525000       5.22258000      -0.67469598      -0.61225430       0.90051190
Cr       0.98654000       4.05850000       7.81699000      -0.27287045      -0.08984908      -0.56810479
O       -0.07961000       2.53611000       1.60320000      -0.65338827      -0.91686874       0.21783180
O        2.44697000       2.74442000       7.27907000      -0.28552446       0.54381083       0.51141567
O        1.43079000      -0.18251000       1.89545000       0.56500269      -0.02496513       0.83586449
O        0.77608000       4.14402000       5.89467000       0.77023908       2.51131170      -0.93691350
O        1.45817000       3.67183000       3.49681000       0.47474721      -1.18688819       0.07152848
O        2.68521000       1.29827000       4.44070000       0.27580844       0.04587374      -1.22969812
Zn       2.75434000       0.86835000       7.43866000       0.20736671      -0.84481793       1.33374975
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.84565579 magmom=17.9841914 free_energy=-83.85429969 stress="-0.019004615212020952 0.010993131176265384 0.0005049616062903419 0.010993131176265384 -0.0037805878274366094 0.02172098819081707 0.0005049616062903419 0.02172098819081707 -0.024288357759564182" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.00182000       4.62444000       2.67656000      -0.29747742       1.40269105      -0.40844141
Cr       1.29098000       0.07247000       5.36861000       0.13889352       0.92203557      -0.75640844
Cr       1.25062000       1.75645000       2.58305000       3.04248168      -0.29633367       2.93989455
Cr       2.27144000       3.18696000       5.26107000      -0.20781642      -0.33117364       0.12538944
Cr       1.29833000       5.57544000       0.01782000      -0.43962574       1.03539633      -0.80036121
O       -0.08632000       2.54903000       1.70706000      -2.09476045       0.30093985      -2.60323567
O        2.50796000       2.72052000       7.22775000      -0.05608460       0.10974010       0.49000665
O        1.50593000      -0.18228000       1.93553000       0.20221608      -0.30839036       0.50290813
O        0.80040000       4.36975000       5.92601000       0.34250772      -0.14406614      -0.17671768
O        1.53878000       3.70257000       3.53601000      -0.55796297      -0.64436534      -0.32897958
O        2.79003000       1.51317000       4.23585000       0.00360334      -1.39692189       0.03248150
Zn       2.75755000       0.81552000       7.46524000      -0.07597475      -0.64955186       0.98346372
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.02087249 magmom=17.9997984 free_energy=-84.02572325 stress="-0.023735381159794792 -0.004291434415368546 0.03808274731254898 -0.004291434415368546 -0.012290888129529248 0.016560716300273705 0.03808274731254898 0.016560716300273705 -0.014277833750050437" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.01108000       4.66819000       2.67481000      -0.08937436      -0.16029359       0.36258723
Cr       1.12080000       0.14446000       5.27681000      -0.16987744       2.02025568      -0.44967611
Cr       1.34104000       1.78095000       2.64362000      -0.28621409       0.82098593       0.70137200
Cr       2.23725000       3.20653000       5.29406000       0.37728064      -0.58952847      -1.05868301
Cr       1.34825000       5.49249000       0.03694000      -0.95919792       1.99279290      -0.28490882
O        2.66092000       2.56873000       1.50037000       1.54649384      -0.83915159       0.50580901
O        2.59077000       2.85401000       7.25635000       0.69391210      -1.00843999       0.28756204
O        1.58487000      -0.27849000       2.02672000      -0.01322746       0.87734406      -0.85360885
O        0.96650000       4.53354000       5.90996000      -0.09503438      -1.76044554       1.16585197
O        1.56107000       3.65383000       3.47629000      -0.93303045      -0.60783236       0.10055206
O       -0.14481000       1.48972000       4.10402000       0.08308037      -0.83631822       0.18342476
Zn       2.75843000       0.71805000       7.52208000      -0.15481085       0.09063121      -0.66028227
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.8011819 magmom=17.9954144 free_energy=-83.80461128 stress="-0.04099300632486173 0.00028327846262878135 0.023007724436519255 0.00028327846262878135 -0.014187502847626125 0.006806911914963827 0.023007724436519255 0.006806911914963827 -0.03798136028824021" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.01094000       4.70271000       2.68958000      -0.45448940      -0.42761857       0.08206215
Cr       0.96394000       0.28982000       5.19444000       1.09858397      -2.59184276       2.23565105
Cr       1.42145000       1.83849000       2.72067000      -1.42188768      -1.53386386      -1.01588208
Cr       2.22661000       3.19341000       5.27466000       1.49440547      -1.13587617      -0.43129094
Cr       1.35065000       5.52675000       0.05364000       0.69140056       1.29762742      -1.22806819
O        2.68213000       2.43103000       1.50804000       2.15051410      -0.08721582       0.26088604
O        2.72118000       2.85613000       7.27218000      -1.12200123      -1.01872516       0.51810680
O        1.62660000      -0.28876000       1.97228000      -0.32836548       0.75370284       0.19524917
O        1.09441000       4.45245000       5.97839000      -0.96325565       1.97791295       0.09125613
O        1.46957000       3.58075000       3.44251000       0.30479148       0.76753113       0.76868853
O       -0.07592000       1.33416000       4.06461000      -1.29222639       1.51428386      -0.81846016
Zn       2.75282000       0.62392000       7.52545000      -0.15746973       0.48408415      -0.65819850
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.94860365 magmom=18.0005093 free_energy=-83.95264107 stress="-0.03423923410679193 0.010551114758845443 -0.020835345477286847 0.010551114758845443 0.023804430631971435 0.022239185784778615 -0.020835345477286847 0.022239185784778615 -0.0377465875577455" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.01793000       4.72233000       2.70685000      -0.27959177       0.07725750      -0.22473093
Cr       0.84150000       0.31537000       5.23525000       0.80698038      -1.68933766       0.65811722
Cr       1.44351000       1.82564000       2.72572000       1.80028334      -1.36786654       0.45897779
Cr       2.27252000       3.14724000       5.25300000       0.30315254       0.26175730       0.75606057
Cr       1.37687000       5.64804000       0.00705000      -0.22637432      -0.02360116      -1.22483727
O        0.07016000       2.24488000       1.70271000      -2.70924907       1.28574662      -3.66768245
O        2.66883000       2.73716000       7.34073000      -0.06662171       0.62466617       0.08281503
O        1.59304000      -0.23881000       1.92852000      -0.19891552      -0.04208861       0.62488808
O        1.11417000       4.59944000       5.95481000      -0.02703047      -0.33097742       0.04774302
O        1.46167000       3.64821000       3.53425000       0.38868694      -0.05853601      -0.59823048
O        2.85245000       1.38805000       3.99505000       0.46517164       0.25390083       1.61770914
Zn       2.73894000       0.53526000       7.47616000      -0.25649197       1.00907898       1.46917028
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.9368896 magmom=17.9965154 free_energy=-83.94227643 stress="-0.012243077277089176 0.009815768833368313 0.010135984952702163 0.009815768833368313 -0.004043011741592878 0.017393013852670995 0.010135984952702163 0.017393013852670995 -0.013896939788624833" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.06723000       4.75975000       2.70667000       0.93041257      -0.12155097      -0.36600139
Cr       0.75250000       0.23920000       5.34135000       0.51985918       0.37358249      -0.94871619
Cr       1.53897000       1.72666000       2.72159000       0.08838742       1.02261417      -0.98794069
Cr       2.32520000       3.12569000       5.29298000      -0.25862087       0.89358071       0.11373824
Cr       1.18679000       4.12715000       7.74462000      -0.97685286      -0.55276756       0.80877163
O        0.16093000       2.23509000       1.45834000      -0.91643334      -0.26039852       1.45673489
O        2.55603000       2.78241000       7.38519000       0.70835523       0.79437793      -0.41702478
O        1.51006000      -0.23104000       1.99000000       0.49528257       0.67651746      -0.55477342
O        1.12562000       4.63891000       5.84936000       0.24844790      -2.15157173       0.83717977
O        1.58683000       3.72164000       3.52775000      -1.05091734      -1.53574742      -0.53597629
O       -0.15061000       1.53001000       4.20199000       0.77376266      -0.56423198      -0.40274581
Zn       2.70542000       0.47597000       7.47041000      -0.56168314       1.42559543       0.99675404
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.48271516 magmom=17.9943661 free_energy=-83.49353911 stress="-0.04507770323969516 0.01895799878469928 0.05190634164819789 0.01895799878469928 -0.048519368764215594 0.010369451091917968 0.05190634164819789 0.010369451091917968 -0.028433740867628572" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.07916000       4.79408000       2.68621000       1.02385516      -1.04409914      -0.28323093
Cr       0.71097000       0.15103000       5.40590000       1.32989135      -1.35290242      -0.69841137
Cr       1.66341000       1.67510000       2.66862000      -1.92368706       1.42175495       1.30142998
Cr       2.35928000       3.14916000       5.33894000       0.85744696      -0.32090204      -1.83115626
Cr       1.15480000       4.23311000       7.66711000      -1.36038802      -0.25516472       2.28509704
O       -0.00996000       2.23420000       1.53545000       1.68356640      -0.08709689      -0.33433969
O        2.54918000       3.04385000       7.31696000       1.11670846      -1.23649068       0.78033612
O        1.51667000      -0.18696000       1.98297000       0.38773669       0.25907009      -0.64625639
O        1.08896000       4.38335000       5.79316000      -1.80412893       1.51921558      -0.54226744
O        1.63297000       3.56917000       3.40278000      -0.67054230      -0.08311925       0.41535595
O        0.02794000       1.56733000       4.43950000      -0.11149149      -0.05115221      -1.89962571
Zn       2.64319000       0.47303000       7.48832000      -0.52896722       1.23088673       1.45306870
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.38566816 magmom=17.5207325 free_energy=-83.39387647 stress="-0.050881320793019026 -0.016770693087871578 0.039224916369469974 -0.016770693087871578 -0.06212731630068235 0.018733856105710066 0.039224916369469974 0.018733856105710066 0.0010904716854048357" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -0.04688000       4.77855000       2.66107000       1.06305412      -0.93612956      -0.77026175
Cr       0.72905000       0.02661000       5.41680000       0.35898480       1.36461881      -0.59074571
Cr       1.65973000       1.69478000       2.67168000      -0.24847278      -0.39807930       2.05112195
Cr       2.40687000       3.16401000       5.28837000      -1.57270293      -1.08511576      -1.09091469
Cr       1.07361000       4.31106000       7.68538000       0.80643378      -0.13114136       1.05308122
O        0.14789000       2.22062000       1.73231000      -0.19754605       0.50917147      -2.99246566
O        2.64903000       3.17380000       7.34749000      -1.71518732      -1.91086084       0.22827799
O        1.60130000      -0.17627000       1.87620000      -0.32778875      -0.11499271       0.27482899
O        0.82550000       4.31684000       5.69172000       1.77133336      -0.71213392       0.14236614
O        1.62660000       3.49033000       3.36040000       0.25458936       1.69979531       1.12530584
O        0.23009000       1.54373000       4.44430000      -0.18984738       0.78773859      -0.81159178
Zn       2.56559000       0.50512000       7.52740000      -0.00285022       0.92712926       1.38099746
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.88525799 magmom=17.9987642 free_energy=-83.89078526 stress="-0.01638519575756376 -0.014116288451835586 0.026296569574809265 -0.014116288451835586 -0.020974007805219876 0.03461949857457314 0.026296569574809265 0.03461949857457314 -0.010333055117065407" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.02845000       4.72681000       2.61091000       1.41575351       0.44917084      -1.47848590
Cr       0.75363000      -0.03134000       5.37414000       0.01550987       1.75558269      -0.32079348
Cr       1.62184000       1.70946000       2.78221000       1.78862857       0.50776879      -1.43118198
Cr       2.37548000       3.13226000       5.17450000      -1.04328861      -0.64016081       1.46553734
Cr       1.02385000       4.34704000       7.73149000      -0.03499435      -1.85735001      -0.06224207
O        0.31996000       2.27399000       1.52863000      -1.09360479      -0.11609620       0.91071089
O        2.50343000       3.06211000       7.45350000      -0.19160877      -0.48246475      -0.48054342
O        1.63175000      -0.23363000       1.83175000      -0.15208074       0.88507396       1.12662083
O        0.82921000       4.27146000       5.68214000       0.84676590      -1.38603156       1.01540171
O        1.71032000       3.68384000       3.43879000      -0.65355468      -1.20271755      -0.35175413
O        0.44638000       1.56706000       4.36368000      -0.76850489       0.89716674      -0.22328581
Zn       2.49256000       0.56367000       7.60485000      -0.12902102       1.19005786      -0.16998397
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.22493824 magmom=18.000676 free_energy=-84.23220804 stress="-0.025525208456468326 0.0005515455028664466 0.04028738479392496 0.0005515455028664466 0.005085862166638851 0.030527194939081216 0.04028738479392496 0.030527194939081216 -0.027854990024580445" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.15632000       4.70314000       2.51396000      -0.51498110      -0.33979803      -0.07104949
Cr       0.77695000      -0.02362000       5.30201000       0.19791994      -0.37255460       0.49505024
Cr       1.68400000       1.75437000       2.80093000       1.43357445       0.14365054      -2.20379851
Cr       2.28666000       3.08155000       5.12475000       0.83254416      -0.47236201       2.09252490
Cr       0.98069000       4.25454000       7.75259000      -0.76226446      -0.46192507       1.20712733
O        0.26488000       2.30476000       1.64056000      -0.63859784      -0.13849009      -0.07836572
O        2.31666000       2.97011000       7.52178000       1.53741926      -1.23188072      -0.06269921
O        1.63053000      -0.21006000       1.94195000       1.13171805       1.61135943      -0.29421748
O        0.94122000       4.17953000       5.84941000      -1.80396553       0.91120460      -1.39815560
O        1.78034000       3.71189000       3.39382000      -0.53103014      -0.66916163      -0.25934508
O        0.55448000       1.66141000       4.35708000      -0.98164820       0.21568204       0.70287761
Zn       2.41635000       0.65627000       7.64783000       0.09931142       0.80427555      -0.12994900
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.18344276 magmom=17.9999225 free_energy=-84.18688308 stress="-0.0370394121781458 -0.010812465826239575 0.053423512600790035 -0.010812465826239575 -0.028361419097047407 0.01725409437456198 0.053423512600790035 0.01725409437456198 -0.002049605478801904" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.26477000       4.69040000       2.44031000      -0.66974149       0.17256323       0.79019609
Cr       0.81206000      -0.02165000       5.24544000      -0.14356167       0.05032715       0.92037715
Cr       1.79371000       1.79794000       2.71016000      -2.60516050      -1.59913262       2.03950532
Cr       2.21598000       3.03965000       5.18070000      -0.67701150       0.46154472       0.67144112
Cr       0.91485000       4.09441000       7.79996000       0.18975918       1.07994493       0.28041732
O        0.18955000       2.32391000       1.84207000       2.59023415       0.76424036      -4.08988802
O        2.35605000       2.81164000       7.59731000       0.21621752      -0.48287237      -0.38713254
O        1.76064000      -0.04960000       1.97955000       0.35470833      -0.86364248      -0.59485308
O        0.75016000       4.23475000       5.82540000      -0.14765196      -1.09175475      -0.53287799
O        1.81315000       3.62978000       3.26601000       0.11736579       1.24477344       1.48693740
O        0.55919000       1.74127000       4.52901000       0.45576570       0.43843458      -0.49219203
Zn       2.33803000       0.77271000       7.65949000       0.31907647      -0.17442618      -0.09193074
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.3535107 magmom=18.000737 free_energy=-84.35967101 stress="-0.013014062051154357 -0.025024005655494334 0.017283571892450375 -0.025024005655494334 -0.021411065537126083 0.010710737734664617 0.017283571892450375 0.010710737734664617 0.021450936940297663" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.32278000       4.69298000       2.45238000       0.10406417       0.25629822       0.82846473
Cr       0.82730000      -0.01283000       5.24932000      -0.30332674      -0.15563629       1.04444566
Cr       1.80662000       1.78006000       2.68383000       0.81340050       0.76518907      -0.65453500
Cr       2.11610000       3.03308000       5.26370000      -0.18926842       0.07514776      -0.63050797
Cr       0.86517000       3.98728000       7.83899000       1.29077495       1.77744110      -0.83605123
O        0.39098000       2.38982000       1.54406000      -0.62877576      -0.46466739       0.32223265
O        2.45316000       2.73560000       7.61390000      -1.40335100       0.65923624      -0.88124911
O        1.91409000      -0.08739000       1.87135000      -0.44925239      -0.36528356       0.00518699
O        0.55943000       4.19673000       5.71794000       1.16282840       0.01378535       1.17830759
O        1.88359000       3.73691000       3.31850000      -0.10348502      -1.01128189       0.95649569
O        0.67388000       1.80734000       4.64999000      -0.34726692      -0.03342067      -0.80652531
Zn       2.27923000       0.84692000       7.64990000       0.05365822      -1.51680793      -0.52626466
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.29070934 magmom=18.0008701 free_energy=-84.29823031 stress="-0.03941569866277754 -0.007464743240372716 0.011223176756268893 -0.007464743240372716 -0.010172243583146412 0.023451131430964892 0.011223176756268893 0.023451131430964892 -0.007261986686705246" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.37920000       4.70858000       2.54865000       0.28897938      -0.22073510       0.58410376
Cr       0.81404000       0.00047000       5.32949000      -0.13377665      -0.22054576       0.76343331
Cr       1.84055000       1.80077000       2.62224000       1.42331044      -0.14489471       0.27231945
Cr       2.01077000       3.04362000       5.31113000       2.47794433       0.15618373      -0.46832816
Cr       0.87617000       3.96387000       7.82050000      -0.53973213       2.12904587      -0.22690991
O        0.55416000       2.36165000       1.35864000      -1.10012295       0.21922488      -0.34103124
O        2.33350000       2.89022000       7.46489000       0.00358865      -1.94343615      -0.89534342
O        1.96062000      -0.25950000       1.75785000      -0.14807691       0.97469756       0.98761554
O        0.59624000       4.20133000       5.82020000      -0.35388596       0.37879855       0.22910420
O        1.96250000       3.74585000       3.45431000      -0.61428338      -0.83214473      -0.25512413
O        0.76793000       1.77062000       4.61602000      -1.31190778      -0.10950144      -0.57296692
Zn       2.21957000       0.83455000       7.59523000       0.00796296      -0.38669270      -0.07687247
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.1076379 magmom=18.0007871 free_energy=-84.11086329 stress="-0.008704287747649551 -0.00017389808113719795 0.005138902330186843 -0.00017389808113719795 -0.015352042690348563 0.04784110021635887 0.005138902330186843 0.04784110021635887 -0.04395624598793297" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.45543000       4.72596000       2.73371000      -0.79424547      -0.21910235      -0.54024845
Cr       0.78369000       0.02314000       5.47135000      -0.22563937       0.94793003      -0.74758719
Cr       1.95569000       1.84279000       2.54504000       0.94445139      -1.05918821       0.84444323
Cr       2.00839000       3.06892000       5.31424000       1.05405629      -0.41252855      -1.68734540
Cr       0.86925000       4.05281000       7.78633000      -0.15777744       0.46074816       2.14764990
O        0.55453000       2.29381000       1.35287000      -1.15474154       0.04160662      -0.29490757
O        2.17760000       2.81191000       7.15488000       0.51619334      -1.83822325       2.01795398
O        1.94164000      -0.35157000       1.79801000       0.74835483       1.27957663       0.72814152
O        0.65323000       4.33097000       5.95553000      -1.01334166      -1.41539369      -2.45708918
O        1.97741000       3.60231000       3.45125000       0.06562920       0.68627547      -0.55499924
O        0.68942000       1.63495000       4.44770000      -0.36287676       1.16574618      -0.08010149
Zn       2.14324000       0.77333000       7.49760000       0.37993720       0.36255293       0.62408990
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.12532312 magmom=17.9994035 free_energy=-84.12852349 stress="-0.012596559934773453 -0.018970421840772876 0.029820776741919616 -0.018970421840772876 -0.009760622403909193 0.032157927890792505 0.029820776741919616 0.032157927890792505 0.014407926891651721" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.49602000       4.74235000       2.89033000      -0.76399987       1.15275621      -1.95494682
Cr       0.73608000       0.09193000       5.55209000      -0.63943660      -0.25106112      -1.68456500
Cr       2.09338000       1.83257000       2.51735000      -2.51531649      -2.04392145       2.09342597
Cr       2.06954000       3.07338000       5.22588000       0.11231099      -1.08397601      -0.05113367
Cr       0.84571000       4.15273000       7.81612000       0.60274943      -0.91223997       0.45660349
O        0.41981000       2.22143000       1.40163000       2.17644636       0.29460149      -1.59022502
O        2.13467000       2.57217000       7.16130000      -0.33456608       1.40744269       0.09249211
O        1.97896000      -0.26976000       1.95361000       0.47722795       1.13904775      -0.08028227
O        0.57489000       4.28595000       5.77550000      -0.02154474      -1.03403933      -0.15028035
O        1.99986000       3.59577000       3.32375000       0.25166077      -0.01990055       1.01129044
O        0.56874000       1.60705000       4.33017000      -0.09146079       1.28289890       0.12480890
Zn       2.08696000       0.70653000       7.42988000       0.74592906       0.06839138       1.73281221
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.38746633 magmom=18.0006123 free_energy=-84.38809538 stress="-0.005523858640242118 -0.013493194688613947 0.011527141745944519 -0.013493194688613947 -0.005942590171641581 0.017479705824203225 0.011527141745944519 0.017479705824203225 0.03402666124461277" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.50157000       4.81766000       2.91256000       0.17698606       0.92456615      -1.47766790
Cr       0.64654000       0.14243000       5.50174000      -0.39692177      -1.79070616      -0.96006839
Cr       2.11136000       1.73521000       2.57166000      -0.35287667       1.99146426       0.47624843
Cr       2.12480000       3.01707000       5.13500000      -1.37981459      -0.32059006       1.35462487
Cr       0.86979000       4.17172000       7.84045000      -0.14663758      -0.73733719      -0.12594063
O        0.57098000       2.15825000       1.35713000       0.09443954      -0.36378013      -0.18078272
O        2.02633000       2.69988000       7.27075000       0.44639546      -0.10867624      -0.27077570
O        2.04538000      -0.06112000       2.10633000       0.09191057      -1.88680797      -0.56852241
O        0.53393000       4.16417000       5.60030000       1.04181363       1.40928565       0.67705076
O        2.05398000       3.65805000       3.32972000      -0.47089033      -0.79038714      -0.27111515
O        0.46867000       1.69239000       4.33069000       0.46205232       0.33559472      -0.17946212
Zn       2.07091000       0.64041000       7.45000000       0.43354336       1.33737412       1.52641098
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.75786681 magmom=18.0009591 free_energy=-83.75987168 stress="-0.02643357373349584 0.03161351280029863 0.009674524973570256 0.03161351280029863 -0.036843720401140936 0.017599570592860322 0.009674524973570256 0.017599570592860322 0.018931370840285327" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.51191000       4.93940000       2.83960000      -0.04463358      -2.56151482       0.32330547
Cr       0.51372000       0.10831000       5.35941000       0.19196217      -1.33056137       0.76584109
Cr       2.10077000       1.72773000       2.64275000       1.39074641       1.16645151       0.03565128
Cr       2.11931000       2.95748000       5.11793000      -0.71062968       2.78977137       1.54771490
Cr       0.88640000       4.14416000       7.83067000      -2.61526635       2.31023774       0.64371915
O        0.77592000       2.00782000       1.36554000      -1.67397583      -0.03138080      -0.91179215
O        2.03261000       2.93274000       7.34477000       3.08006222      -3.42525499      -1.13539734
O        2.10859000      -0.16300000       2.18358000       0.03028851       1.32681349      -1.18034174
O        0.63833000       4.26492000       5.55567000      -0.46739541      -0.71403402       0.47954365
O        2.05187000       3.66528000       3.29919000      -0.06686240      -0.55125080      -0.22790496
O        0.46288000       1.75414000       4.39272000       0.86063172      -0.04152876      -0.67411135
Zn       2.07711000       0.60922000       7.55015000       0.02507220       1.06225145       0.33377200
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.76668734 magmom=17.9967518 free_energy=-83.7718607 stress="0.005006038326782705 -0.003920696300551086 0.011058861463820955 -0.003920696300551086 -0.03239353145353299 0.030976176337674348 0.011058861463820955 0.030976176337674348 0.031069533111239868" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.52897000       4.95675000       2.77337000       0.05753728      -2.82369551      -0.23959926
Cr       0.38154000      -0.00153000       5.20541000       0.33790542       0.87375984       1.49240429
Cr       2.15748000       1.80173000       2.69328000       0.48951287      -1.27021302      -0.97712117
Cr       2.08159000       3.04259000       5.17591000       1.09896548       0.56575414       0.65922093
Cr       0.80376000       4.16171000       7.79110000       1.56373185      -0.14222308      -0.02559073
O        0.73721000       1.80139000       1.37303000      -0.69602470       0.91376991      -0.43383452
O        2.43798000       2.86537000       7.33532000      -1.96803786      -0.67278741      -0.14853229
O        2.14255000      -0.22126000       2.05363000      -0.35407780       2.05087363      -0.57009273
O        0.66461000       4.31371000       5.66891000      -0.57914158      -1.57476017       0.25261360
O        2.04053000       3.64115000       3.22307000       0.17604592       0.54971586       1.03064551
O        0.57784000       1.75835000       4.45740000      -0.36732919       0.80440546      -0.58640691
Zn       2.08946000       0.61647000       7.67783000       0.24091231       0.72540036      -0.45370673
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.29731257 magmom=17.7764055 free_energy=-83.30421078 stress="-0.0006976242166371774 -0.019877412824872 0.03353317843520489 -0.019877412824872 -0.01659268431137502 0.024062318835204415 0.03353317843520489 0.024062318835204415 0.010005903601311619" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.54901000       4.88398000       2.71603000      -0.23416057      -0.24087662      -1.65943714
Cr       0.31580000      -0.08752000       5.10772000       0.64370004       1.94488417       1.73299817
Cr       2.22931000       1.79914000       2.67904000      -1.66873142      -0.64605316       0.59355396
Cr       2.09883000       3.16182000       5.25208000       0.33160524      -2.42249046      -0.15100536
Cr       0.77125000       4.14444000       7.72785000       1.22132057       0.64878649       1.77459222
O        0.59460000       1.78970000       1.42698000       1.41192029       1.71400941      -0.56768222
O        2.54951000       2.76442000       7.34014000      -2.18009941      -1.38960268      -0.05579328
O        2.09811000      -0.11539000       1.89632000       0.20581895      -0.68520055       0.79825639
O        0.56443000       4.23745000       5.83465000       0.44533205       0.79859841      -1.72496706
O        2.07207000       3.70896000       3.27520000       0.02721046      -0.20527828       0.83367285
O        0.59572000       1.81986000       4.48869000      -0.47849860      -0.12327727      -0.48811471
Zn       2.11172000       0.65237000       7.76529000       0.27458239       0.60650053      -1.08607382
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.17169797 magmom=18.0079766 free_energy=-84.18020138 stress="-0.007132699211584951 -0.016019426177361434 0.023451623318057595 -0.016019426177361434 3.144388037246786e-05 0.03250733750814198 0.023451623318057595 0.03250733750814198 0.009633592170564271" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.56530000       4.81710000       2.61287000      -0.90979079      -1.26316070       0.10249936
Cr       0.31927000      -0.06708000       5.08192000       0.23849713       2.13115061       1.19636796
Cr       2.21545000       1.73673000       2.67736000      -0.84532516       0.63130916       0.73082952
Cr       2.13879000       3.15302000       5.29232000      -1.10165683      -1.86029684      -0.47901016
Cr       0.81994000       4.11267000       7.73891000       0.66660473       0.17150779       1.01403978
O        0.67643000       2.13518000       1.51273000       0.33658903       0.36216147      -0.40179049
O        2.19606000       2.62883000       7.36251000      -0.34275469       0.87383317      -0.77609819
O        2.04799000      -0.22956000       1.85459000       1.22397348       1.46681022      -0.47538911
O        0.53017000       4.32730000       5.79053000       0.95223465      -1.44170154       0.16330959
O        2.11192000       3.78170000       3.39824000      -0.42934009      -0.85518269       0.17427032
O        0.45913000       1.81150000       4.48122000       0.20150788      -0.14821850      -0.32150763
Zn       2.14732000       0.71003000       7.79466000       0.00946065      -0.06821215      -0.92752094
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.49917408 magmom=18.1063535 free_energy=-83.51246055 stress="-0.00956083075432179 0.03180747596638504 0.0070132092143433186 0.03180747596638504 -0.02147705633278955 0.017658056260909334 0.0070132092143433186 0.017658056260909334 -0.011437357936761126" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.55594000       4.72092000       2.54867000      -0.14370742      -1.34627750       0.68118868
Cr       0.35867000       0.05285000       5.11688000       0.43914141      -2.73513922       2.19995829
Cr       2.15346000       1.70032000       2.71925000       0.42322979       1.34490986      -0.44044306
Cr       2.13078000       3.04922000       5.28412000      -1.06974465       1.20750889       0.34233294
Cr       0.89556000       4.08754000       7.78688000      -1.80683382       3.43321777       0.23539857
O        0.82314000       2.56831000       1.63940000      -1.28685097      -0.83154884      -1.38330463
O        1.79307000       2.68195000       7.25344000       2.82269727      -3.48485574      -1.09078971
O        2.11437000      -0.27561000       1.74287000       0.33633174       0.99811261       0.63044825
O        0.62332000       4.28990000       5.75678000      -0.72601235      -0.28698096       0.07098167
O        2.09361000       3.72254000       3.46208000      -0.03888351       0.17252432      -0.34217365
O        0.29806000       1.74086000       4.45240000       1.08261180       1.22728431      -0.80707631
Zn       2.18652000       0.75582000       7.77570000      -0.03197930       0.30124449      -0.09652104
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.02237747 magmom=18.0447715 free_energy=-84.03320866 stress="-0.0020031840362253277 0.008267275996941074 -0.001733655967725378 0.008267275996941074 0.016873082117813912 0.027271969028097805 -0.001733655967725378 0.027271969028097805 -0.015994535151314576" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.54674000       4.58190000       2.56295000       0.42532255       0.98200796      -0.50311309
Cr       0.41783000       0.06839000       5.23031000       0.34935999      -1.98275370       1.14842819
Cr       2.12364000       1.75148000       2.72619000      -0.09206978       0.84642620      -1.05738903
Cr       2.07431000       3.02420000       5.27354000      -0.58084450       0.77954321      -0.29377525
Cr       0.92478000       4.18653000       7.79576000       0.13366117      -0.00865946      -0.89884419
O        0.70958000       2.74692000       1.66465000      -0.75379787      -1.51914761      -1.44609886
O        1.79314000       2.47803000       7.06227000       0.19002331       0.35075076       0.94658616
O        2.17471000      -0.22751000       1.70211000      -0.10957292      -0.12526953       1.36325487
O        0.56219000       4.21046000       5.78991000      -0.57832160       0.79096139      -0.21792557
O        2.07411000       3.68578000       3.41569000      -0.19042509       0.31044263       0.69118813
O        0.32063000       1.75297000       4.37390000       0.93680277       0.02919325       0.05221782
Zn       2.21939000       0.77440000       7.74300000       0.26986198      -0.45349508       0.21547083
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.12942973 magmom=17.9993692 free_energy=-84.13544418 stress="-0.004383499152854447 -0.010977296948209219 0.013469293466050306 -0.010977296948209219 -0.005224243701559324 0.03571757625662141 0.013469293466050306 0.03571757625662141 -0.015923800852406" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.55783000       4.48517000       2.57096000      -0.61269784       3.60534646      -1.27475314
Cr       0.50392000      -0.00863000       5.39250000       0.04526237       1.32058811      -0.66767318
Cr       2.09984000       1.86721000       2.67847000      -1.11378909      -1.54984260       0.66637996
Cr       1.98157000       3.05810000       5.25555000      -0.57384384      -0.55619289      -0.29331320
Cr       0.98237000       4.30223000       7.74377000       0.35371734      -0.93228644       0.81231114
O        0.40897000       2.64181000       1.56910000       1.36300114      -0.76161772      -0.35117519
O        1.84410000       2.43985000       6.99935000      -0.33679566       0.62863126       1.35975725
O        2.14323000      -0.23677000       1.83047000      -0.35664447       0.15554465      -0.02685579
O        0.38504000       4.26372000       5.82937000       0.89843806      -1.28657825      -0.07520884
O        2.03252000       3.68474000       3.43121000       0.30240621      -0.46956257       0.52478123
O        0.50456000       1.69979000       4.32269000      -0.03189278       0.20579466       0.03435857
Zn       2.26631000       0.73914000       7.70769000       0.06283856      -0.35982467      -0.70860878
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.08278407 magmom=18.0021413 free_energy=-84.08668127 stress="-0.017980925939123527 -0.01647505426512837 0.03161421592502619 -0.01647505426512837 -0.01266527850710228 0.02714985519404229 0.03161421592502619 0.02714985519404229 -0.008908967197931541" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.53924000       4.57022000       2.51869000      -1.42630206       1.48087606      -0.00934586
Cr       0.60136000      -0.03499000       5.52009000       0.17236809       1.50526727      -1.51646628
Cr       2.01119000       1.90177000       2.66660000      -1.09896527      -2.43481654       0.99706824
Cr       1.85301000       3.06618000       5.24707000       0.39721569      -0.92781142       1.02279293
Cr       1.07406000       4.35600000       7.71327000      -0.22298000      -1.17357390       1.68656647
O        0.36524000       2.44209000       1.50951000       1.56181231       0.05338507       0.03291535
O        1.81625000       2.63996000       7.14459000       0.36687955      -1.39489361       0.48626308
O        2.00144000      -0.27740000       1.94011000       0.84278780       1.42466198      -1.11068227
O        0.37252000       4.21809000       5.85726000       0.09595719      -0.65377943      -0.68671358
O        2.01683000       3.66798000       3.44221000       0.16952604       0.09167796      -0.41420795
O        0.69459000       1.59275000       4.32982000      -0.58992281       0.63321151       0.02747861
Zn       2.31602000       0.66711000       7.62920000      -0.26837653       1.39579504      -0.51566875
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.80648207 magmom=18.0008078 free_energy=-83.81038431 stress="-0.0301845447575264 0.005653436058427348 0.017398916435368325 0.005653436058427348 -0.026331565866274314 0.013151168364620791 0.017398916435368325 0.013151168364620791 0.012850588426212043" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.45306000       4.74428000       2.47343000      -0.81794178      -0.72619651       0.66060437
Cr       0.70847000       0.00891000       5.54980000       0.12942805      -0.70220985      -1.18580445
Cr       1.87904000       1.80773000       2.70518000       2.57322564      -0.64969964       0.02398340
Cr       1.75723000       3.02197000       5.28808000       2.40896156      -0.20222330      -0.14768494
Cr       1.15406000       4.32524000       7.75250000      -1.41737642       0.93181270       0.91794212
O        0.56570000       2.28864000       1.54724000      -2.22107561       0.16069894      -1.33266842
O        1.83286000       2.68875000       7.37119000       1.03607191      -2.67826844      -1.27941316
O        1.94575000      -0.16357000       1.84676000       0.97536126       1.06847495       0.13955651
O        0.41530000       4.18515000       5.80830000      -1.05866025       0.44170365       0.31151624
O        1.99920000       3.68637000       3.34324000      -0.59077492      -0.37558812       0.79632348
O        0.78691000       1.53401000       4.39455000      -1.00323719       1.04441476      -0.29450795
Zn       2.34879000       0.64388000       7.52560000      -0.01398225       1.68708087       1.39015281
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.00474387 magmom=18.0026995 free_energy=-84.00905603 stress="0.0026050848550741752 -0.006974783619311692 0.010680311164106086 -0.006974783619311692 -0.01983039052469489 0.0034273307940657226 0.010680311164106086 0.0034273307940657226 0.02845382239895433" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.33634000       4.86021000       2.48430000       0.41375377      -1.46040793       0.77382979
Cr       0.81604000       0.01727000       5.49469000      -0.19518727      -0.85495753      -0.55181620
Cr       1.87067000       1.71343000       2.71729000       1.08973455       2.20023378      -0.86761446
Cr       1.78829000       2.98122000       5.32570000       1.35506263       1.30323227      -0.34709181
Cr       1.16842000       4.28282000       7.81016000      -1.04437955      -0.05076099      -1.30017946
O        0.43621000       2.15874000       1.53110000      -0.71592615       0.18017620      -0.11678164
O        1.94859000       2.51828000       7.38116000      -0.23342252       0.91558276      -1.02987014
O        2.00413000       0.00342000       1.78364000      -0.26019633      -1.66697027       1.60621011
O        0.36687000       4.27004000       5.82401000       0.33597432      -1.68666273       0.50877376
O        1.87451000       3.69610000       3.31558000      -0.09665831       0.08788479       0.54509427
O        0.71438000       1.58818000       4.43657000      -1.00066749       0.80985507      -0.53718611
Zn       2.37579000       0.68239000       7.48498000       0.35191235       0.22279458       1.31663187
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.21142775 magmom=18.0009457 free_energy=-84.21440937 stress="-0.026732230382074992 -0.003584208916450568 0.038823072639108634 -0.003584208916450568 -0.011822647961584836 0.03420982650004725 0.038823072639108634 0.03420982650004725 -0.003025412858402384" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.23047000       4.88043000       2.57404000       0.97300939      -2.15117422       1.35151696
Cr       0.91086000      -0.02889000       5.38031000      -0.80790077      -0.23621464      -0.16188923
Cr       1.91069000       1.74528000       2.67548000      -3.43264071       0.66406413       2.40715013
Cr       1.90674000       3.01062000       5.33413000       0.41958215       0.38028301      -2.11398295
Cr       1.13315000       4.20954000       7.80072000      -0.75989819       0.70460740       0.76788623
O        0.18630000       2.05718000       1.55642000       3.39362821       0.99622088      -2.25035282
O        1.99680000       2.61731000       7.18619000       0.37618007      -1.33564650       1.16725506
O        1.92889000      -0.16012000       1.94614000      -1.45275814       1.32654599      -0.85653382
O        0.45799000       4.18862000       5.94228000       0.34916269       0.36804517      -1.11870528
O        1.72385000       3.76692000       3.33338000       0.86618421      -0.79842885       0.54436755
O        0.50242000       1.70880000       4.45074000      -0.07043005       0.00625112       0.06541444
Zn       2.42080000       0.72629000       7.50362000       0.14588114       0.07544652       0.19787372
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.47900814 magmom=18.000435 free_energy=-84.48385762 stress="-0.016465178581140362 0.004098419334518354 0.028014523110185183 0.004098419334518354 -0.021156487898990068 0.03186857007968644 0.028014523110185183 0.03186857007968644 -0.002020857749368053" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.15105000       4.79789000       2.74692000      -0.34032849       0.17241633      -1.01344590
Cr       0.94092000      -0.08495000       5.24961000      -0.69934287       1.46414698       0.65923957
Cr       1.81741000       1.83955000       2.69501000       0.00259176      -0.69152050      -0.38298390
Cr       2.04678000       3.06924000       5.23902000       0.06534373      -0.49908041       0.95800879
Cr       1.06100000       4.14852000       7.80478000      -0.84540071       0.73746082       0.97972448
O        0.35230000       2.08628000       1.46629000      -0.53320660       0.35923774       0.63495462
O        2.06039000       2.66760000       7.17037000       0.96178068      -1.33388537       0.54355444
O        1.65943000      -0.24467000       1.97763000       1.45314953       1.26808574      -0.03911326
O        0.67732000       4.21119000       5.88592000      -1.08111836       0.28261268      -1.15068748
O        1.72498000       3.72848000       3.39277000      -0.09416722      -1.01341317       0.35058239
O        0.35209000       1.77471000       4.52288000       1.18207495      -0.85134628      -0.93380579
Zn       2.47284000       0.75248000       7.52677000      -0.07137640       0.10528545      -0.60602796
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.06384888 magmom=17.7942877 free_energy=-84.06888823 stress="-0.006571719755055859 -0.001845761878939034 0.00980531293869196 -0.001845761878939034 -0.0473454492689599 0.02291877748263795 0.00980531293869196 0.02291877748263795 -0.0026270145596672036" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.08292000       4.76251000       2.85219000       1.00478330       1.23119759      -2.68255255
Cr       0.90766000      -0.06413000       5.16787000      -0.22375244       1.95162140       1.08699189
Cr       1.73531000       1.86442000       2.69848000       1.90063195      -2.74296638      -0.00225813
Cr       2.15682000       3.09533000       5.19421000       0.10415654      -1.38742419       2.51675813
Cr       0.97771000       4.11041000       7.83099000      -0.38929042       0.09715379      -0.43718115
O        0.41049000       2.18390000       1.53629000      -2.50502822       0.64041036      -0.87174280
O        2.20894000       2.66407000       7.29467000       0.40347299       0.49344205      -0.51931766
O        1.61011000      -0.20442000       1.94303000       0.71544864       0.02326039       1.29436171
O        0.75286000       4.28283000       5.73492000      -0.75877566      -1.87488669       0.74339669
O        1.74284000       3.59091000       3.40983000      -0.79999578       1.16326990      -0.03964193
O        0.46185000       1.70248000       4.49977000       0.49690269       0.65408401      -0.90578235
Zn       2.50925000       0.75477000       7.51944000       0.05144641      -0.24916223      -0.18303185
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.18592 magmom=17.7488094 free_energy=-84.19219713 stress="-0.03139681259665526 -0.03490892052342698 0.054335478585707746 -0.03490892052342698 -0.018700437998552026 0.032689431133908604 0.054335478585707746 0.032689431133908604 -0.00010194094576067854" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.05832000       4.81935000       2.83210000       1.01308060      -0.61099901      -1.59064431
Cr       0.84143000       0.01260000       5.14138000       0.18466063      -1.64059256       2.17373993
Cr       1.72904000       1.75736000       2.67439000      -1.17129999       0.63207375      -0.42194526
Cr       2.25360000       3.06552000       5.26157000      -0.77737374      -0.97240086      -0.66677910
Cr       0.88569000       4.04865000       7.81908000       0.73671695       0.93409873       0.14594855
O        0.10509000       2.35265000       1.62362000       1.55737235      -0.29452443      -1.23456921
O        2.41551000       2.91462000       7.38763000      -0.70299890      -1.56924309      -0.05553538
O        1.67193000      -0.22924000       2.01914000      -0.28251325       1.09141169      -0.38630936
O        0.74070000       4.16620000       5.77949000       0.38175776       1.22867383       0.05082060
O        1.68486000       3.65566000       3.37398000       0.08136462      -0.26876655       1.14777585
O        0.72209000       1.69274000       4.38393000      -1.04227260       1.34107650       0.63229283
Zn       2.54522000       0.72506000       7.49502000       0.02150556       0.12919200       0.20520485
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.82779557 magmom=17.9431678 free_energy=-83.83419592 stress="-0.0438834890218865 -0.03982578454311696 0.04748272805404801 -0.03982578454311696 -0.013540950684430309 0.02757591266557071 0.04748272805404801 0.02757591266557071 -0.013276524363074768" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.06716000       4.87425000       2.75858000       0.95997247      -1.35356735      -0.51521916
Cr       0.78144000       0.01891000       5.19771000       0.50402643      -0.61057878       1.39114544
Cr       1.66453000       1.66820000       2.61980000      -1.11383985       2.68951489      -0.25630535
Cr       2.30405000       3.00815000       5.28568000      -0.45789267       0.90482709      -0.74905624
Cr       0.86041000       4.02875000       7.80034000       1.54774591       1.76106463       0.85972509
O        0.00066000       2.42591000       1.60763000       1.54842664      -0.59162994      -1.06793985
O        2.41961000       2.97822000       7.50547000      -1.14036798      -2.28779698      -0.48294952
O        1.68541000      -0.16212000       1.98180000      -0.44449950       0.07613870      -0.74938219
O        0.80254000       4.24307000       5.88036000      -0.16518004      -0.38706448      -0.92943443
O        1.69885000       3.78071000       3.45003000       0.02516986      -0.38956381       0.60083338
O        0.87023000       1.79271000       4.47985000      -1.15363790      -0.20150210       1.23051799
Zn       2.58361000       0.68494000       7.46527000      -0.10992337       0.39015813       0.66806483
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.52830291 magmom=17.9980814 free_energy=-83.53486756 stress="-0.02208974936379249 -0.002927774253538777 0.014467151417068037 -0.002927774253538777 -0.014195335267496122 0.015650719492760683 0.014467151417068037 0.015650719492760683 -0.04153890952844442" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.10892000       4.89508000       2.69187000       0.83504888      -0.28654472      -0.94176072
Cr       0.75558000       0.00116000       5.32314000       0.67228352      -0.39021206       0.43030719
Cr       1.51713000       1.69247000       2.55042000       2.34684782       1.09591810       0.74305138
Cr       2.32337000       3.00396000       5.25449000      -0.29186336       1.98048909       1.62081397
Cr       0.92696000       4.10555000       7.79806000      -0.74903337      -0.37019910      -1.73892292
O        0.15606000       2.31377000       1.56282000      -2.01759105       0.36113409      -0.48365143
O        2.19989000       2.68798000       7.57101000       1.27988261       0.05472446      -0.99022753
O        1.61528000      -0.08966000       1.75193000       0.57414899      -0.29239240       2.53961103
O        0.85638000       4.30520000       5.86624000      -0.72335170      -2.07879971      -0.52383771
O        1.79132000       3.88301000       3.52242000      -0.91751243      -1.22645212      -0.16523014
O        0.84162000       1.81978000       4.87455000      -0.50326206       0.28095812      -1.54754000
Zn       2.62399000       0.63934000       7.44070000      -0.50559785       0.87137625       1.05738688
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.53723114 magmom=18.0000355 free_energy=-83.54123219 stress="-0.05417245186530187 -0.011723734441101141 0.03343125879171486 -0.011723734441101141 -0.01676782500208107 -0.003212689483279221 0.03343125879171486 -0.003212689483279221 -0.03370955144323125" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.17551000       4.92133000       2.64448000      -0.98009212      -1.63584790       0.22074919
Cr       0.78686000      -0.01964000       5.45260000       0.64279119      -0.87473345      -0.50530410
Cr       1.47939000       1.75233000       2.53000000       1.03000200       0.65103771       1.05278964
Cr       2.30741000       3.08964000       5.27960000      -1.97490096      -1.71258519       0.75733284
Cr       0.97928000       4.14578000       7.70426000      -0.15884393      -0.96108900       0.13678470
O       -0.00786000       2.21471000       1.55222000      -0.17897693       0.49657060      -0.57913797
O        2.18217000       2.57375000       7.45477000       0.63361340       0.94137238      -0.60219639
O        1.59146000      -0.11115000       1.79149000       1.36835545       0.73568369       0.52197825
O        0.76746000       4.14916000       5.76712000       0.30442813       2.04424313       0.16696489
O        1.81689000       3.76964000       3.42775000      -0.56807567      -0.62358343      -0.21938285
O        0.72606000       1.81833000       5.13815000       0.65063386      -0.10950833      -2.09726311
Zn       2.64132000       0.61100000       7.45057000      -0.76893441       1.04843980       1.14668492
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.04603969 magmom=17.9991162 free_energy=-83.05369996 stress="-0.04844809635983923 -0.005453594944880125 0.061326036658142714 -0.005453594944880125 -0.09722919507601893 -0.00783693709981266 0.061326036658142714 -0.00783693709981266 -0.0567638342610373" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.20072000       4.89725000       2.65128000      -0.72173563      -1.98190378       0.10567928
Cr       0.86670000      -0.03728000       5.53102000       0.33441505       2.82762383      -0.97842979
Cr       1.49990000       1.80512000       2.58723000      -2.28269282      -1.31912818       0.34537835
Cr       2.18590000       3.08809000       5.32773000       0.10939154      -1.57560405      -2.20162519
Cr       1.02965000       4.11658000       7.58978000      -1.51567354       1.05055656       2.88233532
O        2.81419000       2.22749000       1.49516000       3.27677695       0.44302953      -0.79394314
O        2.30293000       2.84400000       7.20322000       1.37850105      -1.53640237       1.30869372
O        1.72499000      -0.11213000       1.91448000       0.11730529       0.02401698      -0.50313047
O        0.70859000       4.29173000       5.68985000      -0.00720213      -2.53642240      -0.50122338
O        1.76523000       3.51639000       3.25001000      -0.13391570       2.64074279       1.84208584
O        0.69228000       1.76537000       5.12851000       0.06887024       1.27186408      -1.62643973
Zn       2.61802000       0.59768000       7.50024000      -0.62404030       0.69162700       0.12061917
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.64574838 magmom=17.987373 free_energy=-83.65137477 stress="-0.06162078102269611 -0.008278052929880826 0.021024197122025565 -0.008278052929880826 -0.05870846384778304 0.009940947248404637 0.021024197122025565 0.009940947248404637 -0.025018052073425938" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.18615000       4.80474000       2.68783000      -0.00357127      -0.48597937      -0.37284807
Cr       0.95684000       0.06428000       5.53893000       0.06866729      -0.29352084      -0.71529336
Cr       1.44754000       1.80300000       2.64054000       2.75285930      -0.78412801       0.10176692
Cr       2.06791000       2.99653000       5.25120000       2.92420617       1.61122368      -0.83693880
Cr       1.01122000       4.12734000       7.59516000       0.91422168       0.77995614       1.44452427
O        0.08453000       2.27251000       1.55561000      -1.97243750       0.46956723      -0.90000076
O        2.58264000       3.04320000       7.19218000      -2.09444422      -2.30280457       1.14042506
O        1.81911000      -0.18386000       1.90763000      -1.18887343       0.53798256      -0.35191876
O        0.72190000       4.27084000       5.59498000      -0.42711871       0.33643736       0.48182694
O        1.67959000       3.62489000       3.33601000       0.51068827      -0.04429780       0.50190765
O        0.69803000       1.79303000       4.88139000      -1.32575243      -0.37257581      -1.26465897
Zn       2.56338000       0.58601000       7.53130000      -0.15844515       0.54813942       0.77120788
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.22922845 magmom=18.0015187 free_energy=-84.2358253 stress="-0.02453557778191242 -0.004956802494118631 0.03935795037285817 -0.004956802494118631 0.009660324042346681 0.03146246231256953 0.03935795037285817 0.03146246231256953 -0.01974732178041778" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.16708000       4.72581000       2.70195000      -0.32306752       0.97614366      -1.35377323
Cr       1.01675000       0.14917000       5.50338000      -0.29040950      -1.30259522      -0.39695562
Cr       1.52808000       1.75625000       2.66885000       1.09343165      -0.12615563      -0.60303383
Cr       2.09046000       2.98859000       5.13435000       0.82543853       1.34126298       1.85505730
Cr       1.01776000       4.18196000       7.65377000      -0.01367167      -0.83764989       0.48918592
O        0.06296000       2.36200000       1.66122000      -0.53900950      -0.02617073      -0.90058010
O        2.53426000       2.92629000       7.40957000      -0.67003170      -0.73295388      -0.44785867
O        1.68558000      -0.23397000       1.85045000       0.01764024       0.96654595       0.29548758
O        0.72323000       4.29422000       5.63920000      -0.21445238      -0.49859367       0.70265802
O        1.70262000       3.76334000       3.45357000       0.16672486      -1.48612191      -0.66544791
O        0.59609000       1.72830000       4.52802000      -0.27134577       0.62466168      -0.15690857
Zn       2.51248000       0.57654000       7.55399000       0.21875276       1.10162667       1.18216911
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.97855433 magmom=17.9996899 free_energy=-83.98367317 stress="-0.017576371533831837 -0.018943251964846048 0.06284869003376235 -0.018943251964846048 0.013246987213808183 0.03287611572667882 0.06284869003376235 0.03287611572667882 -0.03511657462078478" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.13912000       4.71457000       2.65079000      -0.10918105       0.38129903      -1.04757569
Cr       1.02325000       0.14145000       5.45716000      -0.47836216      -0.27814414      -0.44802134
Cr       1.64865000       1.70962000       2.65774000      -1.77610043       0.44881195       0.04705117
Cr       2.15395000       3.05887000       5.13321000       0.15947136       0.22237612       1.62600545
Cr       1.02608000       4.17946000       7.70628000      -1.23554523      -0.64119321       1.10918317
O       -0.03898000       2.42953000       1.67459000       2.72160223      -0.30409445      -1.66316926
O        2.34552000       2.83228000       7.54387000       1.01250671      -0.32232906      -0.90609676
O        1.54523000      -0.16969000       1.85770000       1.20161818       0.67511822       0.41554711
O        0.74704000       4.32932000       5.81155000       0.05069232      -1.16640842      -1.19188596
O        1.75421000       3.68069000       3.38737000      -1.02728396      -0.30971619       0.18590246
O        0.52397000       1.66186000       4.29737000      -0.66326210       0.13073809       1.22541518
Zn       2.48125000       0.59344000       7.59196000       0.14384413       1.16354205       0.64764446
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.4859275 magmom=18.0015168 free_energy=-84.49052589 stress="-0.021206458176274496 0.00924807494232536 0.021192672442720994 0.00924807494232536 -0.011900646534512208 0.012145431900188167 0.021192672442720994 0.012145431900188167 0.001717422607643633" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.09595000       4.72568000       2.53619000      -0.34022266      -0.43560889       0.26754997
Cr       0.97017000       0.08694000       5.39611000      -0.09638043      -0.84355538       0.41619079
Cr       1.69035000       1.71086000       2.61085000       0.94141992       1.59217754       1.74636498
Cr       2.22649000       3.16104000       5.22808000       0.76267707      -1.77706330      -0.80696640
Cr       0.96270000       4.11648000       7.79737000      -0.98711253       0.70123517       0.21540555
O        0.28557000       2.37851000       1.58464000      -1.13258872      -0.21631269      -0.68595407
O        2.31537000       2.85494000       7.52530000       1.19375031      -0.89864658      -0.45136178
O        1.59227000      -0.07022000       1.93941000       0.67569901      -1.39561586      -0.44981721
O        0.82779000       4.23121000       5.82554000      -0.94915656       0.88445462      -0.02455546
O        1.68005000       3.59141000       3.30857000       0.44726605       0.66833073       0.75183298
O        0.43456000       1.55193000       4.33712000      -0.54468706       1.11788901      -0.58424323
Zn       2.45405000       0.65114000       7.63373000       0.02933559       0.60271564      -0.39444612
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.93321849 magmom=17.9997848 free_energy=-83.9391306 stress="-0.03602806738696358 -0.008921286957029102 -0.008455367375936187 -0.008921286957029102 -0.031829361499817986 0.030023581760905447 -0.008455367375936187 0.030023581760905447 0.00884268951754261" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.02805000       4.70950000       2.42881000       2.20242776      -1.03779419       1.46922407
Cr       0.86935000      -0.01593000       5.33923000      -0.07739430       1.04299246       0.24494520
Cr       1.78464000       1.79790000       2.65124000       1.55853346      -0.69512205       1.80908809
Cr       2.34097000       3.19656000       5.29497000      -1.00904952      -1.62622596      -0.91880791
Cr       1.05153000       5.71667000       0.04853000       1.66794263       1.20570369      -1.24966049
O        0.50787000       2.25500000       1.41860000      -1.64845114       0.16683875       0.37634560
O        2.47034000       2.85755000       7.42004000      -1.33735547      -0.99870953      -0.10719555
O        1.75598000      -0.20347000       1.95672000      -1.52264115       1.42796997      -0.51496558
O        0.81546000       4.26671000       5.82571000       0.74746700      -0.32932506       0.92055647
O        1.70352000       3.65410000       3.32131000      -0.06796743      -0.44268652       0.71673290
O        0.29283000       1.52694000       4.37416000      -0.15411231       1.17444565      -1.32725746
Zn       2.41765000       0.74259000       7.64157000      -0.35939951       0.11191280      -1.41900533
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.89307421 magmom=17.9999686 free_energy=-83.90479806 stress="-0.020062576711392745 -0.017300955025894234 0.0033728935685640483 -0.017300955025894234 -0.03208650705084612 0.032554282039115374 0.0033728935685640483 0.032554282039115374 -0.009360191226927184" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.05047000       4.64944000       2.41298000       1.80790571       0.33295054       0.71069083
Cr       0.74017000      -0.06132000       5.29547000      -0.30294360       1.89609398      -0.20715193
Cr       1.95802000       1.86459000       2.77971000      -1.61037466      -1.07652467      -1.67523908
Cr       2.41942000       3.14256000       5.29659000      -1.24760435       0.53933592       0.31284666
Cr       1.00198000       5.69384000       0.09104000       0.60673129       0.76592405      -1.86667824
O        0.43845000       2.14927000       1.45169000      -0.31947470       0.47259646       0.81620113
O        2.45560000       2.80090000       7.29952000      -0.38133810      -0.57431404       0.72095485
O        1.71826000      -0.23291000       1.87922000       0.13499645       0.49104958       0.94028754
O        0.88361000       4.31918000       5.97104000       0.50857421      -0.89054962      -0.31501855
O        1.79284000       3.69779000       3.41088000      -0.89924794      -0.39930262       0.55682306
O        0.18399000       1.63738000       4.25090000       1.58473629      -1.09228208       0.30273080
Zn       2.35963000       0.83088000       7.56475000       0.11803939      -0.46497749      -0.29644707
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.58309607 magmom=17.9988875 free_energy=-83.59223154 stress="-0.030730347672540452 -0.021994176573619368 0.03265577294710204 -0.021994176573619368 -0.023411158877896417 0.037123684709805004 0.03265577294710204 0.037123684709805004 -0.04143873418702679" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.15847000       4.60944000       2.46641000       0.02186902       0.51385446       0.82018944
Cr       0.59554000      -0.01451000       5.25761000       0.55953779      -0.72411848       0.60690037
Cr       2.02995000       1.86953000       2.82455000      -4.09166572      -1.95468196       0.86752230
Cr       2.43410000       3.10988000       5.30435000      -0.56792076       0.42243952       0.38234354
Cr       1.01107000       5.69841000       0.03692000       0.92162447       0.68113828      -0.46245753
O        0.35511000       2.13804000       1.72603000       2.18860615       1.42483696      -3.17663053
O        2.33990000       2.77762000       7.31371000       0.24213721       0.07349415       1.07256809
O        1.67652000      -0.23530000       1.90429000       1.15201530      -0.18521159       0.34188175
O        0.98410000       4.28138000       5.98623000      -1.03808794       0.48090060      -1.43052538
O        1.81970000       3.68617000       3.51189000      -0.11596789       0.05870502      -0.29656745
O        0.35409000       1.60002000       4.24395000       0.47785411       0.33479711       0.62795544
Zn       2.29878000       0.87417000       7.45012000       0.24999826      -1.12615408       0.64681997
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.89755975 magmom=17.9980394 free_energy=-83.90218552 stress="-0.02111164739322603 -0.016493445402296063 0.033770017255016486 -0.016493445402296063 -0.03048265116714403 0.03207604206229096 0.033770017255016486 0.03207604206229096 0.005651909591264958" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.27274000       4.61150000       2.58106000       0.28840556      -0.16476779       0.14967877
Cr       0.48013000       0.00584000       5.26572000       0.62417067      -1.05290488       0.64648172
Cr       1.91461000       1.77883000       2.85494000       0.89958954      -0.00443637      -1.80536870
Cr       2.40828000       3.11204000       5.33526000      -1.16224891      -0.53119747      -0.53323788
Cr       0.86385000       4.06545000       7.79748000       0.37636316       1.68785271       1.18685172
O        0.48972000       2.35602000       1.69562000      -0.85037153      -0.37087642      -0.53207387
O        2.30088000       2.88470000       7.51262000       0.68946535      -1.34162232      -1.09727313
O        1.82752000      -0.33133000       1.97616000       0.19173349       1.45206381      -0.56327297
O        0.84825000       4.30533000       5.75757000      -0.07067034      -0.93163661       0.98278796
O        1.90394000       3.65740000       3.50699000       0.04309987      -0.66574861       0.41142871
O        0.64110000       1.61138000       4.38958000      -1.05455890       1.99064283      -0.18875255
Zn       2.24456000       0.84520000       7.34453000       0.02502203      -0.06736888       1.34275022
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.80770482 magmom=17.9986105 free_energy=-83.80912903 stress="-0.017786062104545725 -0.016964726864150733 0.030438212140213 -0.016964726864150733 -0.0043297767798759785 0.016554149820733673 0.030438212140213 0.016554149820733673 0.013482655538447364" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.38385000       4.61665000       2.69901000       1.00387814       0.21318523      -1.13753927
Cr       0.44491000      -0.00518000       5.30180000       0.82117758       0.90338738      -0.54256151
Cr       1.82498000       1.70621000       2.79040000       1.41779394       0.84415549      -1.40815336
Cr       2.31526000       3.08362000       5.32157000      -1.83788728      -1.31765068      -0.27812759
Cr       0.94447000       4.15191000       7.75060000       0.28293550       0.65615512       1.40076207
O        0.51840000       2.49143000       1.65870000      -0.99347356      -1.17872873      -0.33964398
O        2.40092000       2.92443000       7.54115000      -0.16630787      -1.32899291      -1.37599472
O        1.96301000      -0.28975000       1.95603000      -0.65428667       1.04855501       0.23505227
O        0.67013000       4.26135000       5.73388000       1.49717758      -0.11093951       0.78945633
O        2.03177000       3.56516000       3.48951000      -0.97068791       0.33636639       0.28450623
O        0.70102000       1.80229000       4.54942000      -0.36508255      -0.70657753       0.45202138
Zn       2.19837000       0.79504000       7.29947000      -0.03523691       0.64108474       1.92022214
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-84.02757892 magmom=17.9995862 free_energy=-84.03467155 stress="-0.015292757547395614 -0.0003662486722013214 0.029712325134435016 -0.0003662486722013214 -0.004900027548822912 0.021714620571999303 0.029712325134435016 0.021714620571999303 -0.016679890589500732" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.52258000       4.64117000       2.77304000      -0.92724075       0.38910129      -1.44033214
Cr       0.49522000       0.01769000       5.30956000       0.63756119      -1.10221880       0.50827603
Cr       1.81423000       1.69134000       2.64250000       1.25798260       0.53625892      -0.01775460
Cr       2.14743000       3.00432000       5.28355000       0.79971268       1.12654333       1.83287149
Cr       1.02739000       4.23773000       7.75560000       0.19650325      -0.87511257       1.02841268
O        0.37538000       2.40443000       1.70872000      -0.82632771      -0.38090221      -1.30789629
O        2.48355000       2.89809000       7.36724000      -1.06033244      -0.98017144       0.33133092
O        1.93120000      -0.16993000       1.91384000       0.14487172      -0.27882928       0.30861324
O        0.69306000       4.26993000       5.86323000      -0.16580289      -0.07376829      -1.88165572
O        2.02051000       3.57423000       3.45584000      -0.14207098       0.13320811       0.21027475
O        0.64624000       1.80871000       4.80906000      -0.21588650       0.49302348      -1.16956277
Zn       2.15721000       0.75653000       7.33200000       0.30102981       1.01286746       1.59742240
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.43992651 magmom=17.9996413 free_energy=-83.44326329 stress="-0.06197881075709179 0.008643320798855087 0.04560265651206287 0.008643320798855087 -0.05626027314328915 0.020427733568885695 0.04560265651206287 0.020427733568885695 -0.02896964966747816" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.60954000       4.71419000       2.80327000      -2.90896526      -0.06960210      -1.05123581
Cr       0.60645000       0.00459000       5.32915000       0.12278620       0.26239303       0.53666668
Cr       1.83932000       1.68608000       2.50033000      -2.61203554       0.05830908       2.57819772
Cr       2.02899000       2.98232000       5.32506000       1.59008924       1.31585942      -0.03016283
Cr       1.10693000       4.24941000       7.77174000      -0.88544203      -0.40678619      -0.66874705
O        0.21206000       2.24029000       1.64666000       2.90545349       1.23902194      -2.92217492
O        2.36404000       2.85223000       7.27854000      -0.24495284      -1.17376446       0.82686978
O        1.84735000      -0.13593000       1.84048000       1.12340412      -0.36944320       0.50242730
O        0.71193000       4.32089000       5.75495000      -0.78977815      -1.50878720       0.33511133
O        1.98251000       3.61271000       3.41354000       1.28730603      -0.88187699       0.44358154
O        0.53257000       1.80883000       4.93193000      -0.10941087       0.54549503      -1.34908644
Zn       2.13281000       0.74242000       7.42120000       0.52154561       0.98918162       0.79855270
12
Lattice="3.013700008 0.0 0.0 -0.105117322 6.08729256 0.0 -0.209377915 -1.663012301 7.858740634" Properties=species:S:1:pos:R:3:force:R:3 energy=-83.71947875 magmom=17.9976096 free_energy=-83.72287684 stress="-0.02982832321953203 0.02316338055879838 0.015170517828342538 0.02316338055879838 -0.04338458031879927 -0.0010858929517591424 0.015170517828342538 -0.0010858929517591424 -0.017719628742194665" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr       0.57706000       4.81522000       2.82150000      -1.50927546      -1.92049487      -0.65563329
Cr       0.74645000       0.01530000       5.35410000      -0.32507175       0.30495688       0.79533970
Cr       1.78204000       1.66912000       2.44234000       1.58391952       1.25522223       0.67072075
Cr       1.99491000       3.02412000       5.36529000       0.91966558      -0.46430910      -1.27531509
Cr       1.14366000       4.21709000       7.74128000      -2.14176083       0.98692408      -0.58872711
O        0.38705000       2.18428000       1.29201000      -0.63257136      -0.09878779       0.47099309
O        2.13292000       2.73954000       7.32746000       0.98273721      -1.30045720      -0.22466785
O        1.85719000      -0.18832000       1.75610000       1.35577944       0.34824713       1.54780849
O        0.58347000       4.24623000       5.66728000      -0.50985277       0.22374426       1.06094117
O        2.07785000       3.54809000       3.38283000      -0.59657741       0.33619244      -0.21837214
O        0.43931000       1.82073000       4.95680000       0.88324515      -0.23256918      -1.02820594
Zn       2.13301000       0.74478000       7.54354000      -0.01023731       0.56133112      -0.55488178
